 vasp.6.6.1 17Jul2026 (build Sep 20 2026 15:00:24) complex                       
 executed on              LinuxNV date 2026.11.12  20:50:29
 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-OOH small OER teaching
   ENCUT = 520
   EDIFF = 1e-7
   EDIFFG = -.005
   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 0.0 0.0
   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 H 15Jun2001                   
 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
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   SHA256 =  030f79b5d3ab3cf0e668861823c8fb652ff669f3e15e46930bd03bfd63a607b6 H/POTCAR              
   COPYR  = (c) Copyright 15Jun2001 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 =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            3
   number of lm-projection operators is LMMAX =            5
 
  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!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
 
 
 POSCAR: Pt O  H
  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  11 2.87  12 2.91   9 2.96
   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 2.87  10 2.88  11 2.92
   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 2.90  10 2.90   9 2.94
   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  10 2.86  12 2.88   9 2.98
   9  0.991  0.001  0.621-  13 2.02  11 2.77  12 2.77  10 2.77  10 2.78  12 2.78  11 2.78   7 2.94
                             5 2.96   8 2.98
  10  0.492  1.000  0.617-  12 2.77  11 2.77   9 2.77  11 2.78  12 2.78   9 2.78   8 2.86   6 2.88
                             7 2.90
  11  0.991  0.500  0.618-  12 2.77  10 2.77   9 2.77  10 2.78  12 2.78   9 2.78   5 2.87   7 2.90
                             6 2.92
  12  0.492  0.501  0.617-  11 2.77  10 2.77   9 2.77  10 2.78   9 2.78  11 2.78   6 2.87   8 2.88
                             5 2.91
  13  0.996  0.982  0.720-  14 1.42   9 2.02
  14  0.033  0.192  0.750-  15 0.99  13 1.42
  15  0.238  0.105  0.751-  14 0.99
 

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
     0.990984674  0.001044054  0.621367853
     0.492114950  0.999812496  0.616842240
     0.991203479  0.500198998  0.617585184
     0.491782261  0.500726380  0.617017463
     0.996211004  0.981624807  0.719881845
     0.033221227  0.191647744  0.749984409
     0.237994305  0.105450634  0.751179078

  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
                14          14
                15          15

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

 
 
 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 =     15
   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   2   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-OOH small OER teaching               
 POSCAR =  Pt O  H                                 

 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-06   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   0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.5E-02   stopping-criterion for IOM
   NSW    =    217    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    217    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  1.00
  Ionic Valenz
   ZVAL   =  10.00  6.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     133.0000    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-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      36.42       245.78
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.022218  1.931711 14.217119  1.044929
  Thomas-Fermi vector in A             =   2.155885
 
 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            45
 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
   0.99098467  0.00104405  0.62136785
   0.49211495  0.99981250  0.61684224
   0.99120348  0.50019900  0.61758518
   0.49178226  0.50072638  0.61701746
   0.99621100  0.98162481  0.71988184
   0.03322123  0.19164774  0.74998441
   0.23799430  0.10545063  0.75117908
 
 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
   5.49663271  0.00501250 12.75446133
   5.49948494  4.80009969 12.66156667
   6.88143263  2.40145534 12.67681665
   4.11424447  2.40398730 12.66516337
   8.24363719  4.71278060 14.77660149
   0.71538953  0.92010080 15.39449956
   1.61166736  0.50626848 15.41902183
 


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


 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   573938. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      29024. kBytes
   fftplans                                :      77276. kBytes
   grid                                    :     222348. kBytes
   one-center                              :        466. kBytes
   wavefun                                 :     214824. kBytes
 
     INWAV:  cpu time      0.0913: real time      0.0914
 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         30380 (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      0.0091: real time      0.0092


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




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


    POTLOK:  cpu time      0.1396: real time      0.1397
    SETDIJ:  cpu time      2.2004: real time      2.2007
     EDDAV:  cpu time      1.4341: real time      1.4343
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3386: real time      0.3388
    MIXING:  cpu time      0.0820: real time      0.0820
    --------------------------------------------
      LOOP:  cpu time      4.1955: real time      4.1962

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.8473826E+02  (-0.8661687E-07)
 number of electron     133.0000014 magnetization       1.1236286
 augmentation part       38.4829416 magnetization       0.5800013

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009996 electrons x Angstroem
 Tr[quadrupol]      -643.348772

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.230273 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43397E-03    rms(broyden)= 0.43396E-03
  rms(prec ) = 0.54395E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79988951
  Ewald energy   TEWEN  =     28520.60474824
  -Hartree energ DENC   =    -38436.68893639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70665505
  PAW double counting   =     11454.26634687   -11149.73863521
  entropy T*S    EENTRO =        -0.02412466
  eigenvalues    EBANDS =      -484.24016187
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73825910 eV

  energy without entropy =      -84.71413444  energy(sigma->0) =      -84.72619677


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




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


    POTLOK:  cpu time      0.1235: real time      0.1237
    SETDIJ:  cpu time      2.1890: real time      2.1893
     EDDAV:  cpu time      1.2729: real time      1.2731
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2964: real time      0.2965
    MIXING:  cpu time      0.0683: real time      0.0683
    --------------------------------------------
      LOOP:  cpu time      3.9508: real time      3.9516

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2407127E-05  (-0.1404219E-05)
 number of electron     133.0000014 magnetization       1.1236115
 augmentation part       38.4828720 magnetization       0.5804191

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009601 electrons x Angstroem
 Tr[quadrupol]      -643.348869

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.221175 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14770E-02    rms(broyden)= 0.14769E-02
  rms(prec ) = 0.19928E-02
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79079299
  Ewald energy   TEWEN  =     28520.60474824
  -Hartree energ DENC   =    -38436.70058090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70669026
  PAW double counting   =     11454.27303819   -11149.74529582
  entropy T*S    EENTRO =        -0.02407882
  eigenvalues    EBANDS =      -484.21953500
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73826150 eV

  energy without entropy =      -84.71418268  energy(sigma->0) =      -84.72622209


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




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


    POTLOK:  cpu time      0.1121: real time      0.1122
    SETDIJ:  cpu time      2.1901: real time      2.1904
     EDDAV:  cpu time      1.2143: real time      1.2144
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2991: real time      0.2992
    MIXING:  cpu time      0.0691: real time      0.0691
    --------------------------------------------
      LOOP:  cpu time      3.8853: real time      3.8859

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.2665620E-05  (-0.1116761E-05)
 number of electron     133.0000014 magnetization       1.1236067
 augmentation part       38.4829149 magnetization       0.5801687

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009967 electrons x Angstroem
 Tr[quadrupol]      -643.348900

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.229596 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28047E-03    rms(broyden)= 0.28030E-03
  rms(prec ) = 0.34274E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2470
  0.2608  0.2332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79921329
  Ewald energy   TEWEN  =     28520.60474824
  -Hartree energ DENC   =    -38436.69280775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70662430
  PAW double counting   =     11454.27059296   -11149.74284853
  entropy T*S    EENTRO =        -0.02411486
  eigenvalues    EBANDS =      -484.23562585
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73825884 eV

  energy without entropy =      -84.71414398  energy(sigma->0) =      -84.72620141


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




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


    POTLOK:  cpu time      0.1123: real time      0.1123
    SETDIJ:  cpu time      2.1891: real time      2.1894
     EDDAV:  cpu time      1.0600: real time      1.0601
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.3620: real time      3.3625

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) : 0.4554749E-08  (-0.4229182E-07)
 number of electron     133.0000014 magnetization       1.1236067
 augmentation part       38.4829149 magnetization       0.5801687

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009912 electrons x Angstroem
 Tr[quadrupol]      -643.348850

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.228336 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79795360
  Ewald energy   TEWEN  =     28520.60474824
  -Hartree energ DENC   =    -38436.69306750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70664799
  PAW double counting   =     11454.26975224   -11149.74201818
  entropy T*S    EENTRO =        -0.02411330
  eigenvalues    EBANDS =      -484.23412129
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73825883 eV

  energy without entropy =      -84.71414553  energy(sigma->0) =      -84.72620218


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.5503       2 -73.5686       3 -73.5676       4 -73.5801       5 -73.9414
       6 -73.7792       7 -73.9295       8 -73.9440       9 -74.4343      10 -73.4703
      11 -73.5024      12 -73.4444      13 -76.5443      14 -76.9595      15 -39.8233
 
 
 
 E-fermi :   0.2401     XC(G=0):  -5.8483     alpha+bet : -5.8265

 val. band max:        0.2185986035   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2402319949   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216333915
 Fermi energy:         0.2401374028

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9851      1.00000
      2     -16.2504      1.00000
      3      -9.0130      1.00000
      4      -8.1984      1.00000
      5      -7.3777      1.00000
      6      -6.8954      1.00000
      7      -6.4406      1.00000
      8      -6.4017      1.00000
      9      -6.3937      1.00000
     10      -6.2345      1.00000
     11      -6.1724      1.00000
     12      -6.1685      1.00000
     13      -6.0229      1.00000
     14      -5.7647      1.00000
     15      -5.7385      1.00000
     16      -5.7163      1.00000
     17      -5.6704      1.00000
     18      -5.5534      1.00000
     19      -5.5187      1.00000
     20      -5.3644      1.00000
     21      -4.2151      1.00000
     22      -3.9953      1.00000
     23      -3.9638      1.00000
     24      -3.7941      1.00000
     25      -3.7781      1.00000
     26      -3.7455      1.00000
     27      -3.5887      1.00000
     28      -3.4583      1.00000
     29      -3.4565      1.00000
     30      -3.1469      1.00000
     31      -3.1359      1.00000
     32      -3.0289      1.00000
     33      -3.0241      1.00000
     34      -2.9462      1.00000
     35      -2.7256      1.00000
     36      -2.7029      1.00000
     37      -2.6614      1.00000
     38      -2.5105      1.00000
     39      -2.2183      1.00000
     40      -2.0896      1.00000
     41      -1.9818      1.00000
     42      -1.4925      1.00000
     43      -1.3387      1.00000
     44      -1.2494      1.00000
     45      -1.2469      1.00000
     46      -1.2060      1.00000
     47      -1.1996      1.00000
     48      -1.1682      1.00000
     49      -1.0046      1.00000
     50      -0.8505      1.00000
     51      -0.6118      1.00000
     52      -0.5369      1.00000
     53      -0.3878      1.00000
     54      -0.2012      1.00000
     55      -0.1749      1.00000
     56      -0.0904      1.00000
     57      -0.0259      1.00000
     58      -0.0202      1.00000
     59       0.0436      1.00000
     60       0.0772      1.00000
     61       0.2186      0.72881
     62       0.2402      0.49893
     63       0.2500      0.38992
     64       0.4166      0.00000
     65       0.4254      0.00000
     66       0.5053      0.00000
     67       0.5651      0.00000
     68       0.5672      0.00000
     69       0.5697      0.00000
     70       0.6318      0.00000
     71       1.1608      0.00000
     72       1.2409      0.00000
     73       1.3621      0.00000
     74       1.6539      0.00000
     75       2.7455      0.00000
     76       2.8835      0.00000
     77       2.9390      0.00000
     78       2.9702      0.00000
     79       2.9779      0.00000
     80       3.0151      0.00000
     81       4.5453      0.00000
     82       5.4569      0.00000
     83       5.8496      0.00000
     84       5.9837      0.00000
     85       6.0547      0.00000
     86       6.1412      0.00000
     87       6.2345      0.00000
     88       6.3026      0.00000
     89       6.4965      0.00000
     90       6.5929      0.00000
     91       6.9981      0.00000
     92       7.0614      0.00000
     93       7.8359      0.00000
     94       7.9822      0.00000
     95       8.6922      0.00000
     96       9.3600      0.00000
     97       9.6680      0.00000
     98       9.9757      0.00000
     99      10.0960      0.00000
    100      10.5222      0.00000
    101      10.7896      0.00000
    102      10.9087      0.00000
    103      11.0319      0.00000
    104      11.2455      0.00000
    105      11.3073      0.00000
    106      11.3161      0.00000
    107      11.3850      0.00000
    108      11.6957      0.00000
    109      11.8061      0.00000
    110      11.9748      0.00000
    111      12.1639      0.00000
    112      12.2276      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9843      1.00000
      2     -16.2531      1.00000
      3      -8.2224      1.00000
      4      -7.1868      1.00000
      5      -7.1363      1.00000
      6      -6.2225      1.00000
      7      -5.9124      1.00000
      8      -5.8068      1.00000
      9      -5.6632      1.00000
     10      -5.5311      1.00000
     11      -5.4463      1.00000
     12      -5.3307      1.00000
     13      -5.2954      1.00000
     14      -5.1546      1.00000
     15      -5.0996      1.00000
     16      -4.8526      1.00000
     17      -4.8297      1.00000
     18      -4.6101      1.00000
     19      -4.5374      1.00000
     20      -4.4398      1.00000
     21      -4.4116      1.00000
     22      -4.1047      1.00000
     23      -4.0705      1.00000
     24      -4.0085      1.00000
     25      -3.9718      1.00000
     26      -3.8910      1.00000
     27      -3.8418      1.00000
     28      -3.6093      1.00000
     29      -3.5306      1.00000
     30      -3.4124      1.00000
     31      -3.2681      1.00000
     32      -3.2060      1.00000
     33      -3.1680      1.00000
     34      -3.1111      1.00000
     35      -3.0194      1.00000
     36      -2.9393      1.00000
     37      -2.8784      1.00000
     38      -2.8453      1.00000
     39      -2.7787      1.00000
     40      -2.7453      1.00000
     41      -2.7183      1.00000
     42      -2.6131      1.00000
     43      -2.4769      1.00000
     44      -2.4362      1.00000
     45      -2.3617      1.00000
     46      -2.0669      1.00000
     47      -1.9873      1.00000
     48      -1.9747      1.00000
     49      -1.8883      1.00000
     50      -1.7003      1.00000
     51      -1.6702      1.00000
     52      -1.5679      1.00000
     53      -1.5615      1.00000
     54      -1.4576      1.00000
     55      -1.4111      1.00000
     56      -1.2940      1.00000
     57      -1.2742      1.00000
     58      -1.1470      1.00000
     59      -0.9782      1.00000
     60      -0.8376      1.00000
     61      -0.7339      1.00000
     62      -0.6600      1.00000
     63      -0.5991      1.00000
     64      -0.4241      1.00000
     65      -0.3064      1.00000
     66      -0.0414      1.00000
     67      -0.0089      1.00000
     68       0.1340      0.99866
     69       0.2173      0.74085
     70       0.2870      0.09233
     71       0.6722      0.00000
     72       1.6260      0.00000
     73       2.1806      0.00000
     74       2.2458      0.00000
     75       2.2842      0.00000
     76       3.0634      0.00000
     77       3.1482      0.00000
     78       4.4672      0.00000
     79       4.8156      0.00000
     80       4.9805      0.00000
     81       5.0279      0.00000
     82       5.7609      0.00000
     83       6.2745      0.00000
     84       7.0387      0.00000
     85       7.4121      0.00000
     86       7.5571      0.00000
     87       7.6270      0.00000
     88       7.6415      0.00000
     89       7.7091      0.00000
     90       8.1106      0.00000
     91       8.1667      0.00000
     92       8.1878      0.00000
     93       8.3547      0.00000
     94       8.8757      0.00000
     95       9.0853      0.00000
     96       9.5821      0.00000
     97       9.6462      0.00000
     98       9.6848      0.00000
     99       9.7746      0.00000
    100       9.9983      0.00000
    101      10.1064      0.00000
    102      10.1758      0.00000
    103      10.5524      0.00000
    104      10.7617      0.00000
    105      10.9371      0.00000
    106      11.1631      0.00000
    107      11.6202      0.00000
    108      11.6609      0.00000
    109      11.9042      0.00000
    110      12.2417      0.00000
    111      12.4755      0.00000
    112      12.6156      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9836      1.00000
      2     -16.2593      1.00000
      3      -8.2005      1.00000
      4      -7.1735      1.00000
      5      -7.1342      1.00000
      6      -6.1739      1.00000
      7      -5.9163      1.00000
      8      -5.8562      1.00000
      9      -5.5793      1.00000
     10      -5.4946      1.00000
     11      -5.4387      1.00000
     12      -5.3271      1.00000
     13      -5.3251      1.00000
     14      -5.1647      1.00000
     15      -5.1194      1.00000
     16      -4.8513      1.00000
     17      -4.8306      1.00000
     18      -4.5941      1.00000
     19      -4.5389      1.00000
     20      -4.4478      1.00000
     21      -4.4214      1.00000
     22      -4.1285      1.00000
     23      -4.0493      1.00000
     24      -4.0170      1.00000
     25      -3.9624      1.00000
     26      -3.9395      1.00000
     27      -3.8439      1.00000
     28      -3.6550      1.00000
     29      -3.5292      1.00000
     30      -3.4432      1.00000
     31      -3.2856      1.00000
     32      -3.2168      1.00000
     33      -3.1995      1.00000
     34      -3.1425      1.00000
     35      -3.0294      1.00000
     36      -2.8836      1.00000
     37      -2.8497      1.00000
     38      -2.8001      1.00000
     39      -2.7754      1.00000
     40      -2.7521      1.00000
     41      -2.7272      1.00000
     42      -2.6001      1.00000
     43      -2.5034      1.00000
     44      -2.4260      1.00000
     45      -2.3402      1.00000
     46      -2.0074      1.00000
     47      -1.9868      1.00000
     48      -1.9325      1.00000
     49      -1.8248      1.00000
     50      -1.7726      1.00000
     51      -1.6549      1.00000
     52      -1.5701      1.00000
     53      -1.5496      1.00000
     54      -1.4672      1.00000
     55      -1.4442      1.00000
     56      -1.3936      1.00000
     57      -1.2864      1.00000
     58      -1.1529      1.00000
     59      -1.1119      1.00000
     60      -0.7197      1.00000
     61      -0.7067      1.00000
     62      -0.6556      1.00000
     63      -0.6007      1.00000
     64      -0.4679      1.00000
     65      -0.2908      1.00000
     66      -0.0554      1.00000
     67       0.0045      1.00000
     68       0.1115      0.99986
     69       0.1914      0.91590
     70       0.3082      0.02718
     71       0.6429      0.00000
     72       1.6576      0.00000
     73       2.2190      0.00000
     74       2.2669      0.00000
     75       2.2959      0.00000
     76       3.1060      0.00000
     77       3.1464      0.00000
     78       4.2693      0.00000
     79       4.7634      0.00000
     80       4.9152      0.00000
     81       5.0832      0.00000
     82       5.7961      0.00000
     83       6.3943      0.00000
     84       6.8549      0.00000
     85       7.4278      0.00000
     86       7.5893      0.00000
     87       7.6460      0.00000
     88       7.6864      0.00000
     89       7.7013      0.00000
     90       7.9905      0.00000
     91       8.1379      0.00000
     92       8.2042      0.00000
     93       8.4836      0.00000
     94       8.8147      0.00000
     95       9.1703      0.00000
     96       9.5405      0.00000
     97       9.6335      0.00000
     98       9.6737      0.00000
     99       9.7631      0.00000
    100       9.9841      0.00000
    101      10.0843      0.00000
    102      10.3311      0.00000
    103      10.5421      0.00000
    104      10.7760      0.00000
    105      11.0011      0.00000
    106      11.2899      0.00000
    107      11.5006      0.00000
    108      11.7851      0.00000
    109      11.9311      0.00000
    110      12.2788      0.00000
    111      12.5660      0.00000
    112      12.6527      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9840      1.00000
      2     -16.2557      1.00000
      3      -8.2157      1.00000
      4      -7.1686      1.00000
      5      -7.1408      1.00000
      6      -6.1855      1.00000
      7      -5.8969      1.00000
      8      -5.8657      1.00000
      9      -5.6367      1.00000
     10      -5.5079      1.00000
     11      -5.4201      1.00000
     12      -5.3259      1.00000
     13      -5.2935      1.00000
     14      -5.1412      1.00000
     15      -5.1033      1.00000
     16      -4.8519      1.00000
     17      -4.8287      1.00000
     18      -4.6164      1.00000
     19      -4.5472      1.00000
     20      -4.4519      1.00000
     21      -4.4138      1.00000
     22      -4.0984      1.00000
     23      -4.0748      1.00000
     24      -4.0113      1.00000
     25      -3.9678      1.00000
     26      -3.9194      1.00000
     27      -3.8586      1.00000
     28      -3.6252      1.00000
     29      -3.5418      1.00000
     30      -3.4258      1.00000
     31      -3.2838      1.00000
     32      -3.2116      1.00000
     33      -3.1871      1.00000
     34      -3.1327      1.00000
     35      -3.0213      1.00000
     36      -2.8819      1.00000
     37      -2.8600      1.00000
     38      -2.8412      1.00000
     39      -2.7775      1.00000
     40      -2.7594      1.00000
     41      -2.7325      1.00000
     42      -2.6035      1.00000
     43      -2.4948      1.00000
     44      -2.4341      1.00000
     45      -2.3421      1.00000
     46      -2.0585      1.00000
     47      -1.9860      1.00000
     48      -1.9719      1.00000
     49      -1.8488      1.00000
     50      -1.6948      1.00000
     51      -1.6387      1.00000
     52      -1.5856      1.00000
     53      -1.5606      1.00000
     54      -1.4582      1.00000
     55      -1.4216      1.00000
     56      -1.3929      1.00000
     57      -1.2820      1.00000
     58      -1.1553      1.00000
     59      -1.0901      1.00000
     60      -0.7511      1.00000
     61      -0.6997      1.00000
     62      -0.6420      1.00000
     63      -0.5961      1.00000
     64      -0.4347      1.00000
     65      -0.3334      1.00000
     66      -0.0429      1.00000
     67       0.0092      1.00000
     68       0.1213      0.99961
     69       0.2080      0.81814
     70       0.3033      0.03708
     71       0.6264      0.00000
     72       1.6994      0.00000
     73       2.1753      0.00000
     74       2.2381      0.00000
     75       2.2911      0.00000
     76       3.0884      0.00000
     77       3.1556      0.00000
     78       4.4092      0.00000
     79       4.6792      0.00000
     80       4.9249      0.00000
     81       5.1175      0.00000
     82       5.6572      0.00000
     83       6.3535      0.00000
     84       6.9597      0.00000
     85       7.4890      0.00000
     86       7.5370      0.00000
     87       7.6058      0.00000
     88       7.6571      0.00000
     89       7.7261      0.00000
     90       8.0638      0.00000
     91       8.1642      0.00000
     92       8.1927      0.00000
     93       8.5316      0.00000
     94       8.9174      0.00000
     95       9.1361      0.00000
     96       9.5067      0.00000
     97       9.6415      0.00000
     98       9.7807      0.00000
     99       9.8269      0.00000
    100       9.9959      0.00000
    101      10.0568      0.00000
    102      10.3576      0.00000
    103      10.5262      0.00000
    104      10.8139      0.00000
    105      11.0894      0.00000
    106      11.3057      0.00000
    107      11.5460      0.00000
    108      11.6485      0.00000
    109      11.7405      0.00000
    110      12.2344      0.00000
    111      12.5170      0.00000
    112      12.6150      0.00000
 Fermi energy:         0.2401374028

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9783      1.00000
      2     -16.2389      1.00000
      3      -8.9978      1.00000
      4      -8.1924      1.00000
      5      -7.3705      1.00000
      6      -6.8500      1.00000
      7      -6.3729      1.00000
      8      -6.3192      1.00000
      9      -6.3069      1.00000
     10      -6.2038      1.00000
     11      -6.1405      1.00000
     12      -6.1355      1.00000
     13      -6.0015      1.00000
     14      -5.7436      1.00000
     15      -5.7197      1.00000
     16      -5.6845      1.00000
     17      -5.6509      1.00000
     18      -5.4965      1.00000
     19      -5.4633      1.00000
     20      -5.3287      1.00000
     21      -4.1975      1.00000
     22      -3.9726      1.00000
     23      -3.9413      1.00000
     24      -3.7309      1.00000
     25      -3.7168      1.00000
     26      -3.6802      1.00000
     27      -3.5025      1.00000
     28      -3.3408      1.00000
     29      -3.3370      1.00000
     30      -3.0999      1.00000
     31      -3.0843      1.00000
     32      -2.9982      1.00000
     33      -2.9963      1.00000
     34      -2.9046      1.00000
     35      -2.6623      1.00000
     36      -2.6333      1.00000
     37      -2.6088      1.00000
     38      -2.4797      1.00000
     39      -2.1893      1.00000
     40      -2.0647      1.00000
     41      -1.9531      1.00000
     42      -1.4576      1.00000
     43      -1.2620      1.00000
     44      -1.2056      1.00000
     45      -1.1788      1.00000
     46      -1.1567      1.00000
     47      -1.1377      1.00000
     48      -1.1240      1.00000
     49      -0.9307      1.00000
     50      -0.8112      1.00000
     51      -0.5780      1.00000
     52      -0.5117      1.00000
     53      -0.3494      1.00000
     54      -0.1328      1.00000
     55      -0.1101      1.00000
     56      -0.0384      1.00000
     57       0.0229      1.00000
     58       0.0283      1.00000
     59       0.1048      0.99994
     60       0.1430      0.99700
     61       0.3670      0.00017
     62       0.3730      0.00009
     63       0.3832      0.00003
     64       0.4580      0.00000
     65       0.4596      0.00000
     66       0.5568      0.00000
     67       0.6050      0.00000
     68       0.6445      0.00000
     69       0.6499      0.00000
     70       0.6584      0.00000
     71       1.1771      0.00000
     72       1.2474      0.00000
     73       1.3708      0.00000
     74       1.6695      0.00000
     75       2.7816      0.00000
     76       2.9283      0.00000
     77       2.9904      0.00000
     78       3.0041      0.00000
     79       3.0098      0.00000
     80       3.0650      0.00000
     81       4.5517      0.00000
     82       5.4683      0.00000
     83       5.8597      0.00000
     84       6.0032      0.00000
     85       6.0839      0.00000
     86       6.2002      0.00000
     87       6.2677      0.00000
     88       6.3288      0.00000
     89       6.5263      0.00000
     90       6.6409      0.00000
     91       7.0438      0.00000
     92       7.1100      0.00000
     93       7.8644      0.00000
     94       8.0033      0.00000
     95       8.7212      0.00000
     96       9.3714      0.00000
     97       9.6805      0.00000
     98       9.9882      0.00000
     99      10.1143      0.00000
    100      10.5329      0.00000
    101      10.8093      0.00000
    102      10.9251      0.00000
    103      11.0443      0.00000
    104      11.2614      0.00000
    105      11.3168      0.00000
    106      11.3234      0.00000
    107      11.3987      0.00000
    108      11.7063      0.00000
    109      11.8151      0.00000
    110      11.9837      0.00000
    111      12.1779      0.00000
    112      12.2396      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9774      1.00000
      2     -16.2417      1.00000
      3      -8.2169      1.00000
      4      -7.1670      1.00000
      5      -7.1144      1.00000
      6      -6.2118      1.00000
      7      -5.8933      1.00000
      8      -5.7855      1.00000
      9      -5.6386      1.00000
     10      -5.4785      1.00000
     11      -5.3920      1.00000
     12      -5.2861      1.00000
     13      -5.2577      1.00000
     14      -5.1082      1.00000
     15      -5.0559      1.00000
     16      -4.7677      1.00000
     17      -4.7312      1.00000
     18      -4.5517      1.00000
     19      -4.4951      1.00000
     20      -4.4071      1.00000
     21      -4.3742      1.00000
     22      -4.0740      1.00000
     23      -3.9998      1.00000
     24      -3.9451      1.00000
     25      -3.9184      1.00000
     26      -3.8346      1.00000
     27      -3.7783      1.00000
     28      -3.5640      1.00000
     29      -3.4766      1.00000
     30      -3.3825      1.00000
     31      -3.2309      1.00000
     32      -3.1576      1.00000
     33      -3.1414      1.00000
     34      -3.0666      1.00000
     35      -2.9933      1.00000
     36      -2.8993      1.00000
     37      -2.8378      1.00000
     38      -2.8146      1.00000
     39      -2.7414      1.00000
     40      -2.7086      1.00000
     41      -2.6901      1.00000
     42      -2.5653      1.00000
     43      -2.4315      1.00000
     44      -2.3683      1.00000
     45      -2.2829      1.00000
     46      -2.0169      1.00000
     47      -1.8944      1.00000
     48      -1.8680      1.00000
     49      -1.8430      1.00000
     50      -1.6541      1.00000
     51      -1.6364      1.00000
     52      -1.5404      1.00000
     53      -1.4998      1.00000
     54      -1.4222      1.00000
     55      -1.3572      1.00000
     56      -1.2510      1.00000
     57      -1.2342      1.00000
     58      -1.0885      1.00000
     59      -0.9157      1.00000
     60      -0.7891      1.00000
     61      -0.6738      1.00000
     62      -0.6125      1.00000
     63      -0.5165      1.00000
     64      -0.3714      1.00000
     65      -0.2497      1.00000
     66       0.0122      1.00000
     67       0.0494      1.00000
     68       0.2051      0.83911
     69       0.3396      0.00245
     70       0.3779      0.00005
     71       0.7195      0.00000
     72       1.6757      0.00000
     73       2.2332      0.00000
     74       2.3189      0.00000
     75       2.3458      0.00000
     76       3.0852      0.00000
     77       3.1845      0.00000
     78       4.4877      0.00000
     79       4.8376      0.00000
     80       5.0153      0.00000
     81       5.0570      0.00000
     82       5.7909      0.00000
     83       6.2835      0.00000
     84       7.0517      0.00000
     85       7.4242      0.00000
     86       7.5925      0.00000
     87       7.6535      0.00000
     88       7.6564      0.00000
     89       7.7292      0.00000
     90       8.1318      0.00000
     91       8.1912      0.00000
     92       8.2125      0.00000
     93       8.3800      0.00000
     94       8.9055      0.00000
     95       9.1031      0.00000
     96       9.5953      0.00000
     97       9.6666      0.00000
     98       9.7042      0.00000
     99       9.7965      0.00000
    100      10.0119      0.00000
    101      10.1201      0.00000
    102      10.1911      0.00000
    103      10.5638      0.00000
    104      10.7788      0.00000
    105      10.9589      0.00000
    106      11.1848      0.00000
    107      11.6341      0.00000
    108      11.6776      0.00000
    109      11.9206      0.00000
    110      12.2632      0.00000
    111      12.4967      0.00000
    112      12.6339      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9767      1.00000
      2     -16.2478      1.00000
      3      -8.1950      1.00000
      4      -7.1545      1.00000
      5      -7.1126      1.00000
      6      -6.1627      1.00000
      7      -5.8959      1.00000
      8      -5.8389      1.00000
      9      -5.5506      1.00000
     10      -5.4526      1.00000
     11      -5.3790      1.00000
     12      -5.2920      1.00000
     13      -5.2801      1.00000
     14      -5.1221      1.00000
     15      -5.0740      1.00000
     16      -4.7645      1.00000
     17      -4.7264      1.00000
     18      -4.5401      1.00000
     19      -4.4931      1.00000
     20      -4.4120      1.00000
     21      -4.3833      1.00000
     22      -4.1024      1.00000
     23      -3.9849      1.00000
     24      -3.9473      1.00000
     25      -3.9175      1.00000
     26      -3.8780      1.00000
     27      -3.7770      1.00000
     28      -3.6117      1.00000
     29      -3.4822      1.00000
     30      -3.3965      1.00000
     31      -3.2608      1.00000
     32      -3.1837      1.00000
     33      -3.1493      1.00000
     34      -3.0899      1.00000
     35      -3.0006      1.00000
     36      -2.8411      1.00000
     37      -2.8143      1.00000
     38      -2.7650      1.00000
     39      -2.7410      1.00000
     40      -2.7215      1.00000
     41      -2.6925      1.00000
     42      -2.5575      1.00000
     43      -2.4607      1.00000
     44      -2.3603      1.00000
     45      -2.2649      1.00000
     46      -1.9252      1.00000
     47      -1.8799      1.00000
     48      -1.8543      1.00000
     49      -1.7932      1.00000
     50      -1.7333      1.00000
     51      -1.6014      1.00000
     52      -1.5474      1.00000
     53      -1.4895      1.00000
     54      -1.4274      1.00000
     55      -1.4102      1.00000
     56      -1.3438      1.00000
     57      -1.2375      1.00000
     58      -1.0975      1.00000
     59      -1.0539      1.00000
     60      -0.6628      1.00000
     61      -0.6231      1.00000
     62      -0.6052      1.00000
     63      -0.5529      1.00000
     64      -0.4116      1.00000
     65      -0.2306      1.00000
     66      -0.0082      1.00000
     67       0.0671      1.00000
     68       0.1786      0.95900
     69       0.3127      0.02001
     70       0.3928      0.00001
     71       0.7022      0.00000
     72       1.7076      0.00000
     73       2.2736      0.00000
     74       2.3356      0.00000
     75       2.3536      0.00000
     76       3.1354      0.00000
     77       3.1739      0.00000
     78       4.2838      0.00000
     79       4.7893      0.00000
     80       4.9512      0.00000
     81       5.1139      0.00000
     82       5.8223      0.00000
     83       6.4062      0.00000
     84       6.8654      0.00000
     85       7.4400      0.00000
     86       7.6004      0.00000
     87       7.6840      0.00000
     88       7.7153      0.00000
     89       7.7237      0.00000
     90       8.0176      0.00000
     91       8.1609      0.00000
     92       8.2245      0.00000
     93       8.5084      0.00000
     94       8.8433      0.00000
     95       9.1905      0.00000
     96       9.5577      0.00000
     97       9.6573      0.00000
     98       9.6902      0.00000
     99       9.7831      0.00000
    100       9.9968      0.00000
    101      10.1008      0.00000
    102      10.3429      0.00000
    103      10.5518      0.00000
    104      10.7923      0.00000
    105      11.0204      0.00000
    106      11.3140      0.00000
    107      11.5202      0.00000
    108      11.7995      0.00000
    109      11.9463      0.00000
    110      12.3004      0.00000
    111      12.5851      0.00000
    112      12.6704      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9771      1.00000
      2     -16.2442      1.00000
      3      -8.2103      1.00000
      4      -7.1484      1.00000
      5      -7.1197      1.00000
      6      -6.1746      1.00000
      7      -5.8807      1.00000
      8      -5.8404      1.00000
      9      -5.6135      1.00000
     10      -5.4536      1.00000
     11      -5.3692      1.00000
     12      -5.2808      1.00000
     13      -5.2571      1.00000
     14      -5.0966      1.00000
     15      -5.0606      1.00000
     16      -4.7659      1.00000
     17      -4.7282      1.00000
     18      -4.5576      1.00000
     19      -4.5063      1.00000
     20      -4.4178      1.00000
     21      -4.3763      1.00000
     22      -4.0688      1.00000
     23      -4.0047      1.00000
     24      -3.9394      1.00000
     25      -3.9273      1.00000
     26      -3.8613      1.00000
     27      -3.7921      1.00000
     28      -3.5842      1.00000
     29      -3.4899      1.00000
     30      -3.3821      1.00000
     31      -3.2553      1.00000
     32      -3.1768      1.00000
     33      -3.1434      1.00000
     34      -3.0800      1.00000
     35      -2.9941      1.00000
     36      -2.8405      1.00000
     37      -2.8255      1.00000
     38      -2.8100      1.00000
     39      -2.7405      1.00000
     40      -2.7246      1.00000
     41      -2.6998      1.00000
     42      -2.5581      1.00000
     43      -2.4513      1.00000
     44      -2.3660      1.00000
     45      -2.2676      1.00000
     46      -2.0048      1.00000
     47      -1.8911      1.00000
     48      -1.8588      1.00000
     49      -1.8152      1.00000
     50      -1.6489      1.00000
     51      -1.5948      1.00000
     52      -1.5345      1.00000
     53      -1.5212      1.00000
     54      -1.4235      1.00000
     55      -1.3671      1.00000
     56      -1.3605      1.00000
     57      -1.2319      1.00000
     58      -1.0982      1.00000
     59      -1.0336      1.00000
     60      -0.6930      1.00000
     61      -0.6381      1.00000
     62      -0.5877      1.00000
     63      -0.5366      1.00000
     64      -0.3730      1.00000
     65      -0.2727      1.00000
     66       0.0075      1.00000
     67       0.0688      1.00000
     68       0.1885      0.92774
     69       0.3268      0.00713
     70       0.3927      0.00001
     71       0.6793      0.00000
     72       1.7500      0.00000
     73       2.2178      0.00000
     74       2.3182      0.00000
     75       2.3515      0.00000
     76       3.1141      0.00000
     77       3.1867      0.00000
     78       4.4274      0.00000
     79       4.7053      0.00000
     80       4.9543      0.00000
     81       5.1444      0.00000
     82       5.6895      0.00000
     83       6.3674      0.00000
     84       6.9710      0.00000
     85       7.5000      0.00000
     86       7.5488      0.00000
     87       7.6418      0.00000
     88       7.6869      0.00000
     89       7.7499      0.00000
     90       8.0908      0.00000
     91       8.1851      0.00000
     92       8.2156      0.00000
     93       8.5555      0.00000
     94       8.9477      0.00000
     95       9.1532      0.00000
     96       9.5235      0.00000
     97       9.6626      0.00000
     98       9.8045      0.00000
     99       9.8431      0.00000
    100      10.0150      0.00000
    101      10.0686      0.00000
    102      10.3675      0.00000
    103      10.5366      0.00000
    104      10.8301      0.00000
    105      11.1120      0.00000
    106      11.3256      0.00000
    107      11.5628      0.00000
    108      11.6645      0.00000
    109      11.7550      0.00000
    110      12.2561      0.00000
    111      12.5383      0.00000
    112      12.6350      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
 -6.623   0.004  -0.002  -0.007  -0.001  -6.722   0.003  -0.002
  0.004  -6.445   0.003  -0.004  -0.012   0.003  -6.549   0.003
 -0.002   0.003  -6.430   0.005  -0.002  -0.002   0.003  -6.534
 -0.007  -0.004   0.005  -6.446   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.622  -0.001  -0.012  -0.002
 -6.722   0.003  -0.002  -0.007  -0.001  -6.805   0.003  -0.002
  0.003  -6.549   0.003  -0.003  -0.012   0.003  -6.637   0.003
 -0.002   0.003  -6.534   0.005  -0.002  -0.002   0.003  -6.623
 -0.007  -0.003   0.005  -6.550   0.004  -0.006  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.721  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.003  -0.086
 -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   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.604   0.004   0.003  -0.006   0.001  -6.703   0.004   0.003
  0.004  -6.430   0.004  -0.001  -0.011   0.004  -6.534   0.003
  0.003   0.004  -6.408   0.005   0.001   0.003   0.003  -6.513
 -0.006  -0.001   0.005  -6.430   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.605   0.001  -0.011   0.001
 -6.703   0.004   0.003  -0.006   0.001  -6.787   0.004   0.003
  0.004  -6.534   0.003  -0.001  -0.011   0.004  -6.622   0.003
  0.003   0.003  -6.513   0.005   0.001   0.003   0.003  -6.602
 -0.006  -0.001   0.005  -6.534   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.704   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.058
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -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   0.006   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
  2.541   0.008  -0.044  -0.187  -0.004  -1.707  -0.005   0.029   0.010   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.615   0.078  -0.072  -0.202  -0.004  -2.681  -0.050   0.049   0.032   0.030  -0.011  -0.278  -0.006  -0.001   0.021
 -0.044   0.078   4.489   0.112  -0.027   0.031  -0.051  -2.937  -0.073   0.019   1.051  -0.175  -0.002  -0.375  -0.002   0.000
 -0.187  -0.072   0.112   4.569   0.004   0.024   0.049  -0.071  -2.650  -0.001   0.040  -0.018  -0.001  -0.005  -0.279  -0.000
 -0.004  -0.202  -0.027   0.004   2.546   0.003   0.021   0.017  -0.003  -1.710  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.707  -0.004   0.031   0.024   0.003   2.464   0.002  -0.020   0.105  -0.002   0.002   0.001  -0.000  -0.002   0.055  -0.000
 -0.005  -2.681  -0.051   0.049   0.021   0.002   2.631   0.033  -0.034   0.099  -0.016   0.004   0.265   0.004   0.001  -0.019
  0.029  -0.050  -2.937  -0.071   0.017  -0.020   0.033   3.165   0.047  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.010   0.049  -0.073  -2.650  -0.003   0.105  -0.034   0.047   2.610   0.000  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.032   0.019  -0.001  -1.710  -0.002   0.099  -0.012   0.000   2.466   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.030   1.051   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.000   0.265   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.375  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.279   0.001   0.055   0.001   0.001   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   0.000  -0.000   0.003  -0.000  -0.019  -0.000   0.000  -0.003   0.000  -0.000  -0.014  -0.000   0.000   0.001
 -0.000   0.000   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.023   0.140   0.026   0.059  -0.116  -0.014  -0.085  -0.015  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.023   0.067   0.012   0.032   0.014  -0.015  -0.037  -0.007  -0.020  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.140   0.012   0.191   0.005   0.090  -0.094  -0.007  -0.111  -0.003  -0.060   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.032   0.005   0.086   0.008  -0.017  -0.020  -0.003  -0.050  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.059   0.014   0.090   0.008   0.119  -0.040  -0.008  -0.055  -0.005  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.015  -0.094  -0.017  -0.040   0.067   0.009   0.056   0.009   0.027  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.014  -0.037  -0.007  -0.020  -0.008   0.009   0.016   0.004   0.013   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.085  -0.007  -0.111  -0.003  -0.055   0.056   0.004   0.059   0.002   0.036  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.020  -0.003  -0.050  -0.005   0.009   0.013   0.002   0.024   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.060  -0.005  -0.072   0.027   0.005   0.036   0.003   0.038  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.020  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   0.001  -0.003   0.002   0.000   0.003  -0.001   0.002  -0.001   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)        -0.102        -0.000
    CHARGE:  cpu time      0.4305: real time      0.4306
    FORLOC:  cpu time      0.0173: real time      0.0173
    FORNL :  cpu time      1.8961: real time      1.8964
    STRESS:  cpu time      3.2254: real time      3.2261
    FORCOR:  cpu time      0.0584: real time      0.0584
    FORHAR:  cpu time      0.0092: real time      0.0092
    MIXING:  cpu time      0.1013: real time      0.1013
    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   289.56963   289.56963   289.56963
  Ewald   35309.14986 35301.21510-42089.77566   128.99339   103.26149   100.72863
  Hartree 37499.61196 37516.77986-36579.70717    77.15694    53.44607    48.06816
  E(xc)    -592.07280  -592.21403  -598.17098     0.18007     0.20723     0.21729
  Local  -75126.99588-75143.78869 76225.34967  -192.52022  -145.07510  -136.02311
  n-local    -3.39714    -2.09742    -3.83941     3.94617     1.36626     1.35812
  augment   629.34099   629.14623   672.96529    -2.50266    -1.14106    -1.52695
  Kinetic  1975.36208  1981.72919  2093.55577   -15.59123   -11.96333   -12.88674
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.43131   -19.66012     9.94713    -0.33754     0.10155    -0.06461
  in kB     -56.98577   -57.65682    29.17174    -0.98989     0.29782    -0.18948
  external pressure =      -28.49 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
 -----------------------------------------------------------------------------------------------
   0.126E+00 0.355E-01 0.192E+04   -.140E+00 -.469E-01 -.192E+04   0.956E-02 0.607E-02 -.120E+01   -.148E-03 0.848E-05 0.280E-02
   -.667E-01 0.819E-01 0.192E+04   0.139E+00 -.883E-01 -.192E+04   -.568E-01 0.453E-02 -.110E+01   0.146E-03 0.122E-03 0.270E-02
   0.764E-01 -.110E+00 0.192E+04   -.372E-01 0.149E+00 -.192E+04   -.180E-01 -.310E-01 -.127E+01   0.998E-04 0.157E-04 0.253E-02
   -.694E-02 0.331E-02 0.192E+04   0.343E-01 -.129E-01 -.192E+04   -.386E-01 0.154E-02 -.207E+01   -.981E-04 -.153E-03 0.274E-02
   0.488E+00 0.244E+01 0.216E+03   -.496E+00 -.275E+01 -.215E+03   0.216E-01 0.268E+00 0.100E+01   -.187E-04 0.172E-03 0.553E-02
   0.473E+00 -.935E+00 0.216E+03   -.426E+00 0.909E+00 -.216E+03   -.594E-01 0.517E-01 0.105E+01   0.183E-04 0.143E-03 0.555E-02
   -.257E+01 -.725E+00 0.214E+03   0.287E+01 0.939E+00 -.214E+03   -.257E+00 -.242E+00 0.100E+01   -.357E-04 -.169E-03 0.537E-02
   0.339E+01 -.748E+00 0.216E+03   -.360E+01 0.883E+00 -.215E+03   0.152E+00 -.109E+00 0.999E+00   0.393E-04 -.196E-03 0.541E-02
   0.154E+02 0.127E+02 -.133E+04   -.153E+02 -.126E+02 0.134E+04   -.261E-01 -.582E-01 -.109E+01   0.695E-04 0.816E-03 0.249E-02
   -.131E+02 0.447E+01 -.145E+04   0.131E+02 -.455E+01 0.145E+04   0.746E-01 0.815E-01 0.355E+00   -.130E-03 0.396E-03 0.297E-02
   -.784E+01 -.174E+02 -.145E+04   0.778E+01 0.176E+02 0.145E+04   0.598E-01 -.173E+00 0.116E+01   -.178E-03 0.274E-03 0.266E-02
   0.580E+01 -.711E+00 -.146E+04   -.576E+01 0.722E+00 0.146E+04   -.429E-01 -.655E-02 0.771E+00   0.136E-03 0.414E-03 0.260E-02
   0.123E+03 0.147E+03 -.127E+04   -.146E+03 -.175E+03 0.128E+04   0.237E+02 0.283E+02 -.659E+01   -.171E-05 -.358E-04 -.535E-03
   -.713E+02 -.162E+03 -.135E+04   0.539E+02 0.204E+03 0.136E+04   0.174E+02 -.414E+02 -.156E+02   0.121E-03 -.130E-03 -.921E-03
   -.871E+02 0.266E+02 -.218E+03   0.945E+02 -.298E+02 0.218E+03   -.740E+01 0.328E+01 -.282E+00   -.613E-05 0.253E-05 -.159E-03
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.994E+01 0.228E+02   0.000E+00 0.000E+00 0.117E-11   0.336E+02 -.994E+01 -.228E+02   0.135E-04 0.168E-02 0.417E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.005263     -0.005379     -1.022581
      4.15779      0.80017      8.00000         0.015295     -0.001766     -0.937693
      2.77186      3.20067      8.00000         0.021312      0.007029     -1.058915
      5.54372      3.20067      8.00000        -0.011305     -0.008275     -1.480970
      5.54372      1.60033     10.26321         0.013663     -0.039914      1.197897
      2.77186      1.60033     10.26321        -0.012515      0.025287      1.007917
      6.92965      4.00083     10.26321         0.043268     -0.029115      1.178925
      4.15779      4.00083     10.26321        -0.057972      0.025882      1.116883
      5.49663      0.00501     12.75446         0.000016      0.004506     -0.001304
      5.49948      4.80010     12.66157        -0.000979      0.003338      0.000032
      6.88143      2.40146     12.67682        -0.001436      0.004579      0.000445
      4.11424      2.40399     12.66516        -0.001516      0.004554      0.000498
      8.24364      4.71278     14.77660        -0.000635      0.004611     -0.001304
      0.71539      0.92010     15.39450        -0.000625      0.002688     -0.000606
      1.61167      0.50627     15.41902        -0.001306      0.001976      0.000775
 -----------------------------------------------------------------------------------
    total drift:                               -0.000768      0.000469     -0.000783


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73825883 eV

  energy  without entropy=      -84.71414553  energy(sigma->0) =      -84.72620218
 


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


    POTLOK:  cpu time      2.3736: real time      2.3741


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


 Finite differences:
   Step               POTIM =    1.4999999999999999E-002
   Degrees of freedom DOF   =             9
      MLFF:  cpu time      0.0008: real time      0.0015
    WAVPRE:  cpu time      0.4237: real time      0.4247
    FEWALD:  cpu time      0.0088: real time      0.0088
    ORTHCH:  cpu time      0.2975: real time      0.2977
     LOOP+:  cpu time     26.6659: real time     26.6731


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




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


    POTLOK:  cpu time      0.0991: real time      0.0992
    SETDIJ:  cpu time      2.1658: real time      2.1668
     EDDAV:  cpu time      1.2650: real time      1.2654
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3362: real time      0.3364
    MIXING:  cpu time      0.0687: real time      0.0687
    --------------------------------------------
      LOOP:  cpu time      3.9355: real time      3.9371

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2173942E-02  (-0.1221892E+00)
 number of electron     133.0000012 magnetization       1.1234345
 augmentation part       38.4869029 magnetization       0.5806504

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009921 electrons x Angstroem
 Tr[quadrupol]      -643.346429

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.228545 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31558E-01    rms(broyden)= 0.31319E-01
  rms(prec ) = 0.32149E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79816185
  Ewald energy   TEWEN  =     28522.79985231
  -Hartree energ DENC   =    -38438.41371710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72874391
  PAW double counting   =     11454.27000212   -11149.74227532
  entropy T*S    EENTRO =        -0.02412637
  eigenvalues    EBANDS =      -484.72868565
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73608490 eV

  energy without entropy =      -84.71195853  energy(sigma->0) =      -84.72402171


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




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


    POTLOK:  cpu time      0.1044: real time      0.1045
    SETDIJ:  cpu time      2.2007: real time      2.2028
     EDDAV:  cpu time      1.3461: real time      1.3478
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3097: real time      0.3098
    MIXING:  cpu time      0.0679: real time      0.0679
    --------------------------------------------
      LOOP:  cpu time      4.0294: real time      4.0335

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.6398188E-03  (-0.1267324E-02)
 number of electron     133.0000013 magnetization       1.1228701
 augmentation part       38.4870053 magnetization       0.5816587

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011424 electrons x Angstroem
 Tr[quadrupol]      -643.356675

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000022 eV
 added-field ion interaction          0.263162 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16884E-01    rms(broyden)= 0.16856E-01
  rms(prec ) = 0.17475E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1424
  1.1424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.83277400
  Ewald energy   TEWEN  =     28522.79985231
  -Hartree energ DENC   =    -38438.78759638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.73724700
  PAW double counting   =     11455.50925846   -11150.98116956
  entropy T*S    EENTRO =        -0.02418422
  eigenvalues    EBANDS =      -484.39886568
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73672472 eV

  energy without entropy =      -84.71254049  energy(sigma->0) =      -84.72463260


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




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


    POTLOK:  cpu time      0.1141: real time      0.1141
    SETDIJ:  cpu time      2.1862: real time      2.1869
     EDDAV:  cpu time      1.3562: real time      1.3566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2722: real time      0.2724
    MIXING:  cpu time      0.0689: real time      0.0689
    --------------------------------------------
      LOOP:  cpu time      3.9982: real time      3.9996

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.1227327E-03  (-0.1189938E-03)
 number of electron     133.0000012 magnetization       1.1223128
 augmentation part       38.4843870 magnetization       0.5816341

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009791 electrons x Angstroem
 Tr[quadrupol]      -643.367103

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.225534 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14585E-01    rms(broyden)= 0.14584E-01
  rms(prec ) = 0.17147E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9380
  1.4472  0.4289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79515160
  Ewald energy   TEWEN  =     28522.79985231
  -Hartree energ DENC   =    -38439.15057829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.74028016
  PAW double counting   =     11456.37967658   -11151.84956304
  entropy T*S    EENTRO =        -0.02391184
  eigenvalues    EBANDS =      -484.00371429
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73684745 eV

  energy without entropy =      -84.71293561  energy(sigma->0) =      -84.72489153


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




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


    POTLOK:  cpu time      0.0982: real time      0.0982
    SETDIJ:  cpu time      2.1960: real time      2.1969
     EDDAV:  cpu time      1.3373: real time      1.3377
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3000: real time      0.3001
    MIXING:  cpu time      0.0698: real time      0.0698
    --------------------------------------------
      LOOP:  cpu time      4.0020: real time      4.0035

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.3387629E-03  (-0.3307687E-03)
 number of electron     133.0000013 magnetization       1.1220355
 augmentation part       38.4855243 magnetization       0.5778079

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.016099 electrons x Angstroem
 Tr[quadrupol]      -643.368523

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000043 eV
 added-field ion interaction          0.370857 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17512E-01    rms(broyden)= 0.17511E-01
  rms(prec ) = 0.24412E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9965
  2.0678  0.6889  0.2328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.94044731
  Ewald energy   TEWEN  =     28522.79985231
  -Hartree energ DENC   =    -38439.06938079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.74150826
  PAW double counting   =     11456.64418792   -11152.11631122
  entropy T*S    EENTRO =        -0.02449917
  eigenvalues    EBANDS =      -484.22895017
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73718621 eV

  energy without entropy =      -84.71268704  energy(sigma->0) =      -84.72493662


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




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


    POTLOK:  cpu time      0.1139: real time      0.1140
    SETDIJ:  cpu time      2.1977: real time      2.1984
     EDDAV:  cpu time      1.3355: real time      1.3359
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2865: real time      0.2866
    MIXING:  cpu time      0.0711: real time      0.0711
    --------------------------------------------
      LOOP:  cpu time      4.0054: real time      4.0066

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.3351901E-03  (-0.2603409E-03)
 number of electron     133.0000013 magnetization       1.1219025
 augmentation part       38.4855796 magnetization       0.5799634

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010551 electrons x Angstroem
 Tr[quadrupol]      -643.369331

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.243057 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70268E-02    rms(broyden)= 0.70242E-02
  rms(prec ) = 0.96195E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8955
  2.2470  0.7505  0.3951  0.1895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81267224
  Ewald energy   TEWEN  =     28522.79985231
  -Hartree energ DENC   =    -38439.24379296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.74489054
  PAW double counting   =     11457.03955515   -11152.51463544
  entropy T*S    EENTRO =        -0.02403004
  eigenvalues    EBANDS =      -483.92732218
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73685102 eV

  energy without entropy =      -84.71282098  energy(sigma->0) =      -84.72483600


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




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


    POTLOK:  cpu time      0.0996: real time      0.0996
    SETDIJ:  cpu time      2.2590: real time      2.2623
     EDDAV:  cpu time      1.4027: real time      1.4031
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3210: real time      0.3211
    MIXING:  cpu time      0.0719: real time      0.0719
    --------------------------------------------
      LOOP:  cpu time      4.1548: real time      4.1589

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.7497933E-04  (-0.3377410E-04)
 number of electron     133.0000013 magnetization       1.1215529
 augmentation part       38.4852642 magnetization       0.5809450

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012552 electrons x Angstroem
 Tr[quadrupol]      -643.374058

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000026 eV
 added-field ion interaction          0.289149 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26666E-02    rms(broyden)= 0.26661E-02
  rms(prec ) = 0.28900E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8645
  2.3563  0.8318  0.5981  0.3517  0.1847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.85875655
  Ewald energy   TEWEN  =     28522.79985231
  -Hartree energ DENC   =    -38439.30534348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.74400776
  PAW double counting   =     11457.22048124   -11152.69554357
  entropy T*S    EENTRO =        -0.02408953
  eigenvalues    EBANDS =      -483.91085667
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73677604 eV

  energy without entropy =      -84.71268651  energy(sigma->0) =      -84.72473127


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




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


    POTLOK:  cpu time      0.1155: real time      0.1157
    SETDIJ:  cpu time      2.2263: real time      2.2289
     EDDAV:  cpu time      1.3707: real time      1.3713
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2693: real time      0.2693
    MIXING:  cpu time      0.0724: real time      0.0724
    --------------------------------------------
      LOOP:  cpu time      4.0548: real time      4.0582

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.4216236E-05  (-0.2724487E-05)
 number of electron     133.0000013 magnetization       1.1213957
 augmentation part       38.4853905 magnetization       0.5792739

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012550 electrons x Angstroem
 Tr[quadrupol]      -643.374886

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000026 eV
 added-field ion interaction          0.289106 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12300E-02    rms(broyden)= 0.12299E-02
  rms(prec ) = 0.12927E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8372
  2.3964  0.9764  0.6860  0.1838  0.4283  0.3524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.85871368
  Ewald energy   TEWEN  =     28522.79985231
  -Hartree energ DENC   =    -38439.31283940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.74351256
  PAW double counting   =     11457.26569027   -11152.74072546
  entropy T*S    EENTRO =        -0.02415025
  eigenvalues    EBANDS =      -483.90278489
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73677183 eV

  energy without entropy =      -84.71262157  energy(sigma->0) =      -84.72469670


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




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


    POTLOK:  cpu time      0.0988: real time      0.0989
    SETDIJ:  cpu time      2.1890: real time      2.1906
     EDDAV:  cpu time      1.3341: real time      1.3345
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2742: real time      0.2743
    MIXING:  cpu time      0.0738: real time      0.0738
    --------------------------------------------
      LOOP:  cpu time      3.9706: real time      3.9726

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.3861976E-05  (-0.3711462E-06)
 number of electron     133.0000013 magnetization       1.1211601
 augmentation part       38.4854896 magnetization       0.5797493

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012742 electrons x Angstroem
 Tr[quadrupol]      -643.375752

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000027 eV
 added-field ion interaction          0.293523 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83583E-03    rms(broyden)= 0.83580E-03
  rms(prec ) = 0.94094E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8617
  2.4449  1.3127  0.7103  0.6749  0.1837  0.3745  0.3308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.86312944
  Ewald energy   TEWEN  =     28522.79985231
  -Hartree energ DENC   =    -38439.32651290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.74351159
  PAW double counting   =     11457.29882960   -11152.77403612
  entropy T*S    EENTRO =        -0.02410897
  eigenvalues    EBANDS =      -483.89340001
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73677569 eV

  energy without entropy =      -84.71266672  energy(sigma->0) =      -84.72472120


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




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


    POTLOK:  cpu time      0.1124: real time      0.1125
    SETDIJ:  cpu time      2.1944: real time      2.1949
     EDDAV:  cpu time      1.3397: real time      1.3401
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2911: real time      0.2911
    MIXING:  cpu time      0.0752: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time      4.0135: real time      4.0146

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.2151537E-05  (-0.8345579E-07)
 number of electron     133.0000013 magnetization       1.1208737
 augmentation part       38.4855828 magnetization       0.5791202

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012827 electrons x Angstroem
 Tr[quadrupol]      -643.376453

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000027 eV
 added-field ion interaction          0.295477 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40256E-03    rms(broyden)= 0.40253E-03
  rms(prec ) = 0.46713E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9361
  2.4975  1.8081  0.9107  0.8331  0.5430  0.1837  0.4026  0.3098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.86508375
  Ewald energy   TEWEN  =     28522.79985231
  -Hartree energ DENC   =    -38439.34244135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.74375747
  PAW double counting   =     11457.32862027   -11152.80400990
  entropy T*S    EENTRO =        -0.02413259
  eigenvalues    EBANDS =      -483.87946716
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73677784 eV

  energy without entropy =      -84.71264524  energy(sigma->0) =      -84.72471154


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




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


    POTLOK:  cpu time      0.1014: real time      0.1015
    SETDIJ:  cpu time      2.1923: real time      2.1952
     EDDAV:  cpu time      1.3293: real time      1.3298
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3060: real time      0.3060
    MIXING:  cpu time      0.0769: real time      0.0769
    --------------------------------------------
      LOOP:  cpu time      4.0065: real time      4.0100

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.5101298E-05  (-0.4411926E-07)
 number of electron     133.0000013 magnetization       1.1207612
 augmentation part       38.4855382 magnetization       0.5792191

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013082 electrons x Angstroem
 Tr[quadrupol]      -643.378071

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000028 eV
 added-field ion interaction          0.301349 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27433E-03    rms(broyden)= 0.27432E-03
  rms(prec ) = 0.37427E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9079
  2.5277  1.9688  1.0229  0.7942  0.1837  0.4806  0.4806  0.4054  0.3069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.87095379
  Ewald energy   TEWEN  =     28522.79985231
  -Hartree energ DENC   =    -38439.37711384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.74397610
  PAW double counting   =     11457.37472566   -11152.85003372
  entropy T*S    EENTRO =        -0.02412599
  eigenvalues    EBANDS =      -483.85097660
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73678294 eV

  energy without entropy =      -84.71265695  energy(sigma->0) =      -84.72471994


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




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


    POTLOK:  cpu time      0.1145: real time      0.1147
    SETDIJ:  cpu time      2.2098: real time      2.2126
     EDDAV:  cpu time      1.1127: real time      1.1130
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2963: real time      0.2965
    MIXING:  cpu time      0.0774: real time      0.0774
    --------------------------------------------
      LOOP:  cpu time      3.8112: real time      3.8148

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1549379E-05  (-0.1406113E-07)
 number of electron     133.0000013 magnetization       1.1206063
 augmentation part       38.4855359 magnetization       0.5790091

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013151 electrons x Angstroem
 Tr[quadrupol]      -643.378571

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000029 eV
 added-field ion interaction          0.302951 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16088E-03    rms(broyden)= 0.16088E-03
  rms(prec ) = 0.23993E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9168
  2.5600  2.1296  0.9513  0.9513  0.7809  0.5425  0.1837  0.4038  0.3078  0.3567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.87255575
  Ewald energy   TEWEN  =     28522.79985231
  -Hartree energ DENC   =    -38439.38690375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.74402095
  PAW double counting   =     11457.38122659   -11152.85650513
  entropy T*S    EENTRO =        -0.02412561
  eigenvalues    EBANDS =      -483.84286495
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73678449 eV

  energy without entropy =      -84.71265888  energy(sigma->0) =      -84.72472168


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




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


    POTLOK:  cpu time      0.1006: real time      0.1007
    SETDIJ:  cpu time      2.1938: real time      2.1945
     EDDAV:  cpu time      1.0596: real time      1.0600
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2718: real time      0.2719
    MIXING:  cpu time      0.0929: real time      0.0929
    --------------------------------------------
      LOOP:  cpu time      3.7194: real time      3.7206

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.2430628E-05  (-0.3478754E-08)
 number of electron     133.0000013 magnetization       1.1204356
 augmentation part       38.4855238 magnetization       0.5788588

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013282 electrons x Angstroem
 Tr[quadrupol]      -643.379385

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000029 eV
 added-field ion interaction          0.305948 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12829E-03    rms(broyden)= 0.12829E-03
  rms(prec ) = 0.20717E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9387
  2.6188  2.2055  1.1644  1.1644  0.7385  0.6458  0.1837  0.5372  0.4112  0.3079
  0.3485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.87555281
  Ewald energy   TEWEN  =     28522.79985231
  -Hartree energ DENC   =    -38439.40205719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.74406995
  PAW double counting   =     11457.38608801   -11152.86133993
  entropy T*S    EENTRO =        -0.02412581
  eigenvalues    EBANDS =      -483.83078643
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73678692 eV

  energy without entropy =      -84.71266111  energy(sigma->0) =      -84.72472402


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




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


    POTLOK:  cpu time      0.1093: real time      0.1094
    SETDIJ:  cpu time      2.1981: real time      2.1986
     EDDAV:  cpu time      1.0779: real time      1.0781
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2774: real time      0.2775
    MIXING:  cpu time      0.0916: real time      0.0916
    --------------------------------------------
      LOOP:  cpu time      3.7549: real time      3.7559

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.2452922E-05  (-0.3090621E-08)
 number of electron     133.0000013 magnetization       1.1201881
 augmentation part       38.4855330 magnetization       0.5786363

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013422 electrons x Angstroem
 Tr[quadrupol]      -643.380224

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000030 eV
 added-field ion interaction          0.309185 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11077E-03    rms(broyden)= 0.11076E-03
  rms(prec ) = 0.17661E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9770
  2.7132  2.3303  1.6815  1.1046  0.7909  0.7909  0.1837  0.5280  0.5280  0.4132
  0.3078  0.3518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.87878836
  Ewald energy   TEWEN  =     28522.79985231
  -Hartree energ DENC   =    -38439.41717222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.74416287
  PAW double counting   =     11457.38651620   -11152.86178771
  entropy T*S    EENTRO =        -0.02412561
  eigenvalues    EBANDS =      -483.81898292
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73678937 eV

  energy without entropy =      -84.71266376  energy(sigma->0) =      -84.72472657


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




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


    POTLOK:  cpu time      0.1231: real time      0.1231
    SETDIJ:  cpu time      2.1942: real time      2.1951
     EDDAV:  cpu time      1.1030: real time      1.1056
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3162: real time      0.3162
    MIXING:  cpu time      0.0958: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time      3.8328: real time      3.8365

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.2999841E-05  (-0.5434583E-08)
 number of electron     133.0000013 magnetization       1.1200226
 augmentation part       38.4855280 magnetization       0.5785116

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013636 electrons x Angstroem
 Tr[quadrupol]      -643.381493

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000031 eV
 added-field ion interaction          0.314107 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10590E-03    rms(broyden)= 0.10590E-03
  rms(prec ) = 0.16236E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0338
  3.3108  2.5203  1.9452  1.0008  1.0008  0.8431  0.6324  0.1837  0.5371  0.4260
  0.3075  0.3851  0.3466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.88370989
  Ewald energy   TEWEN  =     28522.79985231
  -Hartree energ DENC   =    -38439.43908199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.74427177
  PAW double counting   =     11457.38671650   -11152.86200038
  entropy T*S    EENTRO =        -0.02412489
  eigenvalues    EBANDS =      -483.80209493
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73679237 eV

  energy without entropy =      -84.71266748  energy(sigma->0) =      -84.72472993


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




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


    POTLOK:  cpu time      0.1159: real time      0.1161
    SETDIJ:  cpu time      2.2236: real time      2.2245
     EDDAV:  cpu time      1.0971: real time      1.0995
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3073: real time      0.3073
    MIXING:  cpu time      0.1018: real time      0.1018
    --------------------------------------------
      LOOP:  cpu time      3.8463: real time      3.8499

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.1528482E-05  (-0.2925119E-08)
 number of electron     133.0000013 magnetization       1.1198838
 augmentation part       38.4855254 magnetization       0.5783899

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013771 electrons x Angstroem
 Tr[quadrupol]      -643.382327

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000031 eV
 added-field ion interaction          0.317226 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72443E-04    rms(broyden)= 0.72442E-04
  rms(prec ) = 0.11581E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0907
  4.2272  2.5444  1.9928  1.1380  1.1380  0.7476  0.7476  0.1837  0.5769  0.5311
  0.4146  0.3076  0.3785  0.3414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.88682773
  Ewald energy   TEWEN  =     28522.79985231
  -Hartree energ DENC   =    -38439.45269354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.74433078
  PAW double counting   =     11457.38571741   -11152.86100349
  entropy T*S    EENTRO =        -0.02412461
  eigenvalues    EBANDS =      -483.79165984
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73679390 eV

  energy without entropy =      -84.71266929  energy(sigma->0) =      -84.72473159


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




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


    POTLOK:  cpu time      0.1127: real time      0.1128
    SETDIJ:  cpu time      2.2035: real time      2.2057
     EDDAV:  cpu time      1.0459: real time      1.0462
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2714: real time      0.2716
    MIXING:  cpu time      0.0954: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      3.7295: real time      3.7323

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1050903E-05  (-0.2503989E-08)
 number of electron     133.0000013 magnetization       1.1197787
 augmentation part       38.4855274 magnetization       0.5782959

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013875 electrons x Angstroem
 Tr[quadrupol]      -643.383007

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000032 eV
 added-field ion interaction          0.319608 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36063E-04    rms(broyden)= 0.36061E-04
  rms(prec ) = 0.53110E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1828
  5.4938  2.5535  2.0134  1.5864  1.1573  0.8306  0.8306  0.1837  0.6079  0.5671
  0.5005  0.4065  0.3077  0.3420  0.3615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.88921002
  Ewald energy   TEWEN  =     28522.79985231
  -Hartree energ DENC   =    -38439.46288285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.74437435
  PAW double counting   =     11457.38379950   -11152.85908935
  entropy T*S    EENTRO =        -0.02412388
  eigenvalues    EBANDS =      -483.78389441
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73679495 eV

  energy without entropy =      -84.71267107  energy(sigma->0) =      -84.72473301


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




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


    POTLOK:  cpu time      0.1075: real time      0.1076
    SETDIJ:  cpu time      2.1688: real time      2.1693
     EDDAV:  cpu time      1.0874: real time      1.0878
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2783: real time      0.2783
    MIXING:  cpu time      0.0853: real time      0.0853
    --------------------------------------------
      LOOP:  cpu time      3.7279: real time      3.7290

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.6413102E-06  (-0.1317161E-08)
 number of electron     133.0000013 magnetization       1.1197329
 augmentation part       38.4855276 magnetization       0.5782679

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013952 electrons x Angstroem
 Tr[quadrupol]      -643.383540

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000032 eV
 added-field ion interaction          0.321386 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16517E-04    rms(broyden)= 0.16514E-04
  rms(prec ) = 0.20556E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2440
  6.4549  2.5808  2.2137  1.8476  1.0976  0.8714  0.8714  0.7504  0.1837  0.5774
  0.5774  0.4633  0.4077  0.3077  0.3427  0.3563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.89098738
  Ewald energy   TEWEN  =     28522.79985231
  -Hartree energ DENC   =    -38439.46971510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.74439166
  PAW double counting   =     11457.38195478   -11152.85724361
  entropy T*S    EENTRO =        -0.02412343
  eigenvalues    EBANDS =      -483.77885894
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73679559 eV

  energy without entropy =      -84.71267216  energy(sigma->0) =      -84.72473388


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




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


    POTLOK:  cpu time      0.0868: real time      0.0869
    SETDIJ:  cpu time      2.1804: real time      2.1811
     EDDAV:  cpu time      1.0518: real time      1.0521
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2851: real time      0.2851
    MIXING:  cpu time      0.0875: real time      0.0876
    --------------------------------------------
      LOOP:  cpu time      3.6923: real time      3.6934

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.3056848E-06  (-0.2577299E-09)
 number of electron     133.0000013 magnetization       1.1197124
 augmentation part       38.4855276 magnetization       0.5782559

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013983 electrons x Angstroem
 Tr[quadrupol]      -643.383777

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000032 eV
 added-field ion interaction          0.322111 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13448E-04    rms(broyden)= 0.13448E-04
  rms(prec ) = 0.16975E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2673
  7.0703  2.6256  2.4105  1.8866  0.9865  0.9514  0.9514  0.8324  0.6333  0.6333
  0.1837  0.5159  0.4540  0.4058  0.3077  0.3558  0.3408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.89171247
  Ewald energy   TEWEN  =     28522.79985231
  -Hartree energ DENC   =    -38439.47142934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.74438446
  PAW double counting   =     11457.38091344   -11152.85619651
  entropy T*S    EENTRO =        -0.02412350
  eigenvalues    EBANDS =      -483.77786859
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73679590 eV

  energy without entropy =      -84.71267240  energy(sigma->0) =      -84.72473415


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




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


    POTLOK:  cpu time      0.0875: real time      0.0876
    SETDIJ:  cpu time      2.1733: real time      2.1738
     EDDAV:  cpu time      1.0518: real time      1.0522
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3003: real time      0.3004
    MIXING:  cpu time      0.0901: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time      3.7037: real time      3.7048

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1547596E-06  (-0.8764429E-10)
 number of electron     133.0000013 magnetization       1.1196905
 augmentation part       38.4855289 magnetization       0.5782333

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013993 electrons x Angstroem
 Tr[quadrupol]      -643.383883

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000032 eV
 added-field ion interaction          0.322329 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99572E-05    rms(broyden)= 0.99568E-05
  rms(prec ) = 0.12786E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2719
  7.2748  2.7028  2.4740  1.9111  1.1008  1.1008  0.9231  0.8482  0.8482  0.6659
  0.1837  0.5360  0.4807  0.4333  0.4092  0.3077  0.3544  0.3402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.89192962
  Ewald energy   TEWEN  =     28522.79985231
  -Hartree energ DENC   =    -38439.47177037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.74437952
  PAW double counting   =     11457.38082110   -11152.85610097
  entropy T*S    EENTRO =        -0.02412360
  eigenvalues    EBANDS =      -483.77774302
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73679605 eV

  energy without entropy =      -84.71267246  energy(sigma->0) =      -84.72473426


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




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


    POTLOK:  cpu time      0.0894: real time      0.0895
    SETDIJ:  cpu time      2.1978: real time      2.1985
     EDDAV:  cpu time      1.0427: real time      1.0429
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2832: real time      0.2832
    MIXING:  cpu time      0.0924: real time      0.0924
    --------------------------------------------
      LOOP:  cpu time      3.7061: real time      3.7071

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.1638327E-06  (-0.8777540E-10)
 number of electron     133.0000013 magnetization       1.1196701
 augmentation part       38.4855291 magnetization       0.5782165

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013997 electrons x Angstroem
 Tr[quadrupol]      -643.384005

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000032 eV
 added-field ion interaction          0.322431 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59375E-05    rms(broyden)= 0.59363E-05
  rms(prec ) = 0.74648E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3128
  7.5246  3.0310  2.5133  1.9983  1.4079  1.4079  0.9449  0.9449  0.8908  0.1837
  0.6390  0.5703  0.5703  0.4890  0.3077  0.4198  0.4056  0.3548  0.3400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.89203227
  Ewald energy   TEWEN  =     28522.79985231
  -Hartree energ DENC   =    -38439.47217314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.74437269
  PAW double counting   =     11457.38136893   -11152.85664414
  entropy T*S    EENTRO =        -0.02412346
  eigenvalues    EBANDS =      -483.77744105
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73679622 eV

  energy without entropy =      -84.71267276  energy(sigma->0) =      -84.72473449


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




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


    POTLOK:  cpu time      0.0890: real time      0.0891
    SETDIJ:  cpu time      2.1949: real time      2.1956
     EDDAV:  cpu time      1.0452: real time      1.0454
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2983: real time      0.2984
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      3.7249: real time      3.7260

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.1322769E-06  (-0.8168809E-10)
 number of electron     133.0000013 magnetization       1.1196604
 augmentation part       38.4855283 magnetization       0.5782117

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013997 electrons x Angstroem
 Tr[quadrupol]      -643.384128

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000032 eV
 added-field ion interaction          0.322434 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71463E-05    rms(broyden)= 0.71460E-05
  rms(prec ) = 0.10969E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3320
  7.8484  3.4399  2.5402  2.0091  1.7134  1.2201  1.0538  1.0538  0.7982  0.1837
  0.6789  0.6484  0.6381  0.5254  0.4710  0.3077  0.4078  0.4078  0.3546  0.3400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.89203542
  Ewald energy   TEWEN  =     28522.79985231
  -Hartree energ DENC   =    -38439.47255432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.74436469
  PAW double counting   =     11457.38217942   -11152.85745002
  entropy T*S    EENTRO =        -0.02412329
  eigenvalues    EBANDS =      -483.77705992
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73679635 eV

  energy without entropy =      -84.71267306  energy(sigma->0) =      -84.72473470


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




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


    POTLOK:  cpu time      0.1120: real time      0.1120
    SETDIJ:  cpu time      2.2066: real time      2.2070
     EDDAV:  cpu time      1.0815: real time      1.0818
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.4007: real time      3.4015

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.4776666E-07  (-0.1819478E-10)
 number of electron     133.0000013 magnetization       1.1196604
 augmentation part       38.4855283 magnetization       0.5782117

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013995 electrons x Angstroem
 Tr[quadrupol]      -643.384187

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000032 eV
 added-field ion interaction          0.322387 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.89198838
  Ewald energy   TEWEN  =     28522.79985231
  -Hartree energ DENC   =    -38439.47277795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.74436287
  PAW double counting   =     11457.38253199   -11152.85780252
  entropy T*S    EENTRO =        -0.02412331
  eigenvalues    EBANDS =      -483.77678752
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73679640 eV

  energy without entropy =      -84.71267309  energy(sigma->0) =      -84.72473474


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.5416       2 -73.5613       3 -73.5598       4 -73.5724       5 -73.9330
       6 -73.7715       7 -73.9218       8 -73.9356       9 -74.4239      10 -73.4623
      11 -73.4949      12 -73.4363      13 -76.5546      14 -76.9988      15 -39.8442
 
 
 
 E-fermi :   0.2482     XC(G=0):  -5.8551     alpha+bet : -5.8258

 val. band max:        0.2267739472   @ k =   0.5000   0.0000   0.0000
 cond. band min:       0.2484968855   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0217229383
 Fermi energy:         0.2482206530

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1141      1.00000
      2     -16.2219      1.00000
      3      -9.0075      1.00000
      4      -8.2369      1.00000
      5      -7.3730      1.00000
      6      -6.8876      1.00000
      7      -6.4389      1.00000
      8      -6.3949      1.00000
      9      -6.3860      1.00000
     10      -6.2459      1.00000
     11      -6.1651      1.00000
     12      -6.1604      1.00000
     13      -6.0525      1.00000
     14      -5.7707      1.00000
     15      -5.7311      1.00000
     16      -5.7154      1.00000
     17      -5.6640      1.00000
     18      -5.5452      1.00000
     19      -5.5164      1.00000
     20      -5.3768      1.00000
     21      -4.2089      1.00000
     22      -3.9893      1.00000
     23      -3.9575      1.00000
     24      -3.7868      1.00000
     25      -3.7702      1.00000
     26      -3.7403      1.00000
     27      -3.5818      1.00000
     28      -3.4503      1.00000
     29      -3.4484      1.00000
     30      -3.1386      1.00000
     31      -3.1280      1.00000
     32      -3.0209      1.00000
     33      -3.0161      1.00000
     34      -2.9409      1.00000
     35      -2.7169      1.00000
     36      -2.6956      1.00000
     37      -2.6534      1.00000
     38      -2.5028      1.00000
     39      -2.2078      1.00000
     40      -2.0820      1.00000
     41      -1.9762      1.00000
     42      -1.4873      1.00000
     43      -1.3261      1.00000
     44      -1.2415      1.00000
     45      -1.2382      1.00000
     46      -1.1978      1.00000
     47      -1.1928      1.00000
     48      -1.1605      1.00000
     49      -0.9947      1.00000
     50      -0.8416      1.00000
     51      -0.6033      1.00000
     52      -0.5287      1.00000
     53      -0.3819      1.00000
     54      -0.1933      1.00000
     55      -0.1663      1.00000
     56      -0.0826      1.00000
     57      -0.0193      1.00000
     58      -0.0131      1.00000
     59       0.0517      1.00000
     60       0.0853      1.00000
     61       0.2266      0.72918
     62       0.2485      0.49688
     63       0.2580      0.39113
     64       0.4249      0.00000
     65       0.4338      0.00000
     66       0.5154      0.00000
     67       0.5729      0.00000
     68       0.5752      0.00000
     69       0.5778      0.00000
     70       0.6397      0.00000
     71       1.1675      0.00000
     72       1.2485      0.00000
     73       1.3697      0.00000
     74       1.6603      0.00000
     75       2.7542      0.00000
     76       2.8908      0.00000
     77       2.9459      0.00000
     78       2.9779      0.00000
     79       2.9854      0.00000
     80       3.0238      0.00000
     81       4.5987      0.00000
     82       5.5055      0.00000
     83       5.8610      0.00000
     84       5.9862      0.00000
     85       6.0615      0.00000
     86       6.1501      0.00000
     87       6.2383      0.00000
     88       6.3092      0.00000
     89       6.4919      0.00000
     90       6.6030      0.00000
     91       7.0016      0.00000
     92       7.0674      0.00000
     93       7.8383      0.00000
     94       7.9795      0.00000
     95       8.6925      0.00000
     96       9.3549      0.00000
     97       9.6732      0.00000
     98       9.9734      0.00000
     99      10.0992      0.00000
    100      10.5193      0.00000
    101      10.7900      0.00000
    102      10.9085      0.00000
    103      11.0224      0.00000
    104      11.2485      0.00000
    105      11.3127      0.00000
    106      11.3190      0.00000
    107      11.3825      0.00000
    108      11.6915      0.00000
    109      11.7974      0.00000
    110      11.9621      0.00000
    111      12.1638      0.00000
    112      12.2135      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1133      1.00000
      2     -16.2246      1.00000
      3      -8.2644      1.00000
      4      -7.1816      1.00000
      5      -7.1292      1.00000
      6      -6.2659      1.00000
      7      -5.9105      1.00000
      8      -5.8135      1.00000
      9      -5.6808      1.00000
     10      -5.5251      1.00000
     11      -5.4420      1.00000
     12      -5.3226      1.00000
     13      -5.2902      1.00000
     14      -5.1469      1.00000
     15      -5.0976      1.00000
     16      -4.8452      1.00000
     17      -4.8221      1.00000
     18      -4.6033      1.00000
     19      -4.5303      1.00000
     20      -4.4320      1.00000
     21      -4.4041      1.00000
     22      -4.0963      1.00000
     23      -4.0636      1.00000
     24      -4.0013      1.00000
     25      -3.9638      1.00000
     26      -3.8827      1.00000
     27      -3.8352      1.00000
     28      -3.6011      1.00000
     29      -3.5216      1.00000
     30      -3.4047      1.00000
     31      -3.2613      1.00000
     32      -3.1981      1.00000
     33      -3.1607      1.00000
     34      -3.1035      1.00000
     35      -3.0112      1.00000
     36      -2.9338      1.00000
     37      -2.8701      1.00000
     38      -2.8379      1.00000
     39      -2.7711      1.00000
     40      -2.7374      1.00000
     41      -2.7115      1.00000
     42      -2.6053      1.00000
     43      -2.4689      1.00000
     44      -2.4286      1.00000
     45      -2.3536      1.00000
     46      -2.0603      1.00000
     47      -1.9793      1.00000
     48      -1.9671      1.00000
     49      -1.8786      1.00000
     50      -1.6929      1.00000
     51      -1.6632      1.00000
     52      -1.5609      1.00000
     53      -1.5546      1.00000
     54      -1.4497      1.00000
     55      -1.4032      1.00000
     56      -1.2860      1.00000
     57      -1.2666      1.00000
     58      -1.1371      1.00000
     59      -0.9652      1.00000
     60      -0.8290      1.00000
     61      -0.7266      1.00000
     62      -0.6520      1.00000
     63      -0.5925      1.00000
     64      -0.4184      1.00000
     65      -0.3000      1.00000
     66      -0.0336      1.00000
     67      -0.0013      1.00000
     68       0.1421      0.99866
     69       0.2268      0.72794
     70       0.2948      0.09369
     71       0.6820      0.00000
     72       1.6328      0.00000
     73       2.1875      0.00000
     74       2.2531      0.00000
     75       2.2923      0.00000
     76       3.0736      0.00000
     77       3.1573      0.00000
     78       4.5003      0.00000
     79       4.8508      0.00000
     80       4.9864      0.00000
     81       5.0714      0.00000
     82       5.7776      0.00000
     83       6.2785      0.00000
     84       7.0307      0.00000
     85       7.4129      0.00000
     86       7.5644      0.00000
     87       7.6311      0.00000
     88       7.6396      0.00000
     89       7.7033      0.00000
     90       8.1090      0.00000
     91       8.1661      0.00000
     92       8.1839      0.00000
     93       8.3558      0.00000
     94       8.8800      0.00000
     95       9.0825      0.00000
     96       9.5759      0.00000
     97       9.6444      0.00000
     98       9.6827      0.00000
     99       9.7768      0.00000
    100       9.9966      0.00000
    101      10.0980      0.00000
    102      10.1762      0.00000
    103      10.5541      0.00000
    104      10.7617      0.00000
    105      10.9232      0.00000
    106      11.1535      0.00000
    107      11.6245      0.00000
    108      11.6607      0.00000
    109      11.9011      0.00000
    110      12.2393      0.00000
    111      12.4765      0.00000
    112      12.6120      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.1127      1.00000
      2     -16.2307      1.00000
      3      -8.2429      1.00000
      4      -7.1670      1.00000
      5      -7.1270      1.00000
      6      -6.2220      1.00000
      7      -5.9165      1.00000
      8      -5.8565      1.00000
      9      -5.6016      1.00000
     10      -5.4906      1.00000
     11      -5.4335      1.00000
     12      -5.3189      1.00000
     13      -5.3175      1.00000
     14      -5.1568      1.00000
     15      -5.1141      1.00000
     16      -4.8439      1.00000
     17      -4.8230      1.00000
     18      -4.5877      1.00000
     19      -4.5325      1.00000
     20      -4.4402      1.00000
     21      -4.4143      1.00000
     22      -4.1185      1.00000
     23      -4.0423      1.00000
     24      -4.0094      1.00000
     25      -3.9551      1.00000
     26      -3.9315      1.00000
     27      -3.8383      1.00000
     28      -3.6454      1.00000
     29      -3.5210      1.00000
     30      -3.4354      1.00000
     31      -3.2798      1.00000
     32      -3.2086      1.00000
     33      -3.1917      1.00000
     34      -3.1347      1.00000
     35      -3.0218      1.00000
     36      -2.8760      1.00000
     37      -2.8419      1.00000
     38      -2.7947      1.00000
     39      -2.7677      1.00000
     40      -2.7447      1.00000
     41      -2.7204      1.00000
     42      -2.5920      1.00000
     43      -2.4961      1.00000
     44      -2.4173      1.00000
     45      -2.3323      1.00000
     46      -1.9994      1.00000
     47      -1.9786      1.00000
     48      -1.9259      1.00000
     49      -1.8194      1.00000
     50      -1.7611      1.00000
     51      -1.6477      1.00000
     52      -1.5625      1.00000
     53      -1.5414      1.00000
     54      -1.4585      1.00000
     55      -1.4349      1.00000
     56      -1.3866      1.00000
     57      -1.2785      1.00000
     58      -1.1410      1.00000
     59      -1.1057      1.00000
     60      -0.7119      1.00000
     61      -0.6986      1.00000
     62      -0.6475      1.00000
     63      -0.5956      1.00000
     64      -0.4615      1.00000
     65      -0.2812      1.00000
     66      -0.0482      1.00000
     67       0.0128      1.00000
     68       0.1193      0.99987
     69       0.1983      0.92099
     70       0.3164      0.02694
     71       0.6541      0.00000
     72       1.6649      0.00000
     73       2.2267      0.00000
     74       2.2750      0.00000
     75       2.3040      0.00000
     76       3.1158      0.00000
     77       3.1529      0.00000
     78       4.3222      0.00000
     79       4.7804      0.00000
     80       4.9246      0.00000
     81       5.1099      0.00000
     82       5.8114      0.00000
     83       6.4115      0.00000
     84       6.8505      0.00000
     85       7.4292      0.00000
     86       7.5863      0.00000
     87       7.6532      0.00000
     88       7.6856      0.00000
     89       7.6983      0.00000
     90       7.9799      0.00000
     91       8.1437      0.00000
     92       8.2104      0.00000
     93       8.4906      0.00000
     94       8.8184      0.00000
     95       9.1655      0.00000
     96       9.5343      0.00000
     97       9.6316      0.00000
     98       9.6766      0.00000
     99       9.7621      0.00000
    100       9.9778      0.00000
    101      10.0863      0.00000
    102      10.3227      0.00000
    103      10.5374      0.00000
    104      10.7791      0.00000
    105      10.9924      0.00000
    106      11.2751      0.00000
    107      11.4962      0.00000
    108      11.7858      0.00000
    109      11.9311      0.00000
    110      12.2766      0.00000
    111      12.5604      0.00000
    112      12.6515      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.1131      1.00000
      2     -16.2272      1.00000
      3      -8.2573      1.00000
      4      -7.1623      1.00000
      5      -7.1337      1.00000
      6      -6.2337      1.00000
      7      -5.9016      1.00000
      8      -5.8590      1.00000
      9      -5.6566      1.00000
     10      -5.5007      1.00000
     11      -5.4163      1.00000
     12      -5.3184      1.00000
     13      -5.2889      1.00000
     14      -5.1357      1.00000
     15      -5.1009      1.00000
     16      -4.8447      1.00000
     17      -4.8211      1.00000
     18      -4.6084      1.00000
     19      -4.5392      1.00000
     20      -4.4447      1.00000
     21      -4.4065      1.00000
     22      -4.0900      1.00000
     23      -4.0659      1.00000
     24      -4.0035      1.00000
     25      -3.9603      1.00000
     26      -3.9128      1.00000
     27      -3.8506      1.00000
     28      -3.6199      1.00000
     29      -3.5328      1.00000
     30      -3.4179      1.00000
     31      -3.2797      1.00000
     32      -3.2038      1.00000
     33      -3.1788      1.00000
     34      -3.1254      1.00000
     35      -3.0137      1.00000
     36      -2.8730      1.00000
     37      -2.8521      1.00000
     38      -2.8327      1.00000
     39      -2.7697      1.00000
     40      -2.7524      1.00000
     41      -2.7258      1.00000
     42      -2.5956      1.00000
     43      -2.4868      1.00000
     44      -2.4263      1.00000
     45      -2.3339      1.00000
     46      -2.0467      1.00000
     47      -1.9776      1.00000
     48      -1.9631      1.00000
     49      -1.8408      1.00000
     50      -1.6874      1.00000
     51      -1.6321      1.00000
     52      -1.5792      1.00000
     53      -1.5528      1.00000
     54      -1.4505      1.00000
     55      -1.4146      1.00000
     56      -1.3882      1.00000
     57      -1.2740      1.00000
     58      -1.1439      1.00000
     59      -1.0831      1.00000
     60      -0.7425      1.00000
     61      -0.6925      1.00000
     62      -0.6346      1.00000
     63      -0.5877      1.00000
     64      -0.4277      1.00000
     65      -0.3264      1.00000
     66      -0.0350      1.00000
     67       0.0179      1.00000
     68       0.1294      0.99961
     69       0.2164      0.81626
     70       0.3109      0.03814
     71       0.6353      0.00000
     72       1.7063      0.00000
     73       2.1840      0.00000
     74       2.2464      0.00000
     75       2.2994      0.00000
     76       3.0988      0.00000
     77       3.1648      0.00000
     78       4.4700      0.00000
     79       4.6820      0.00000
     80       4.9395      0.00000
     81       5.1485      0.00000
     82       5.6718      0.00000
     83       6.3516      0.00000
     84       6.9640      0.00000
     85       7.4878      0.00000
     86       7.5378      0.00000
     87       7.6115      0.00000
     88       7.6593      0.00000
     89       7.7186      0.00000
     90       8.0547      0.00000
     91       8.1709      0.00000
     92       8.2007      0.00000
     93       8.5363      0.00000
     94       8.9233      0.00000
     95       9.1250      0.00000
     96       9.5079      0.00000
     97       9.6438      0.00000
     98       9.7741      0.00000
     99       9.8248      0.00000
    100       9.9987      0.00000
    101      10.0498      0.00000
    102      10.3480      0.00000
    103      10.5267      0.00000
    104      10.8166      0.00000
    105      11.0758      0.00000
    106      11.2997      0.00000
    107      11.5402      0.00000
    108      11.6473      0.00000
    109      11.7427      0.00000
    110      12.2351      0.00000
    111      12.5167      0.00000
    112      12.6093      0.00000
 Fermi energy:         0.2482206530

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1073      1.00000
      2     -16.2106      1.00000
      3      -8.9924      1.00000
      4      -8.2309      1.00000
      5      -7.3658      1.00000
      6      -6.8422      1.00000
      7      -6.3750      1.00000
      8      -6.3134      1.00000
      9      -6.2992      1.00000
     10      -6.2148      1.00000
     11      -6.1332      1.00000
     12      -6.1276      1.00000
     13      -6.0284      1.00000
     14      -5.7467      1.00000
     15      -5.7124      1.00000
     16      -5.6872      1.00000
     17      -5.6461      1.00000
     18      -5.4885      1.00000
     19      -5.4605      1.00000
     20      -5.3392      1.00000
     21      -4.1914      1.00000
     22      -3.9670      1.00000
     23      -3.9351      1.00000
     24      -3.7239      1.00000
     25      -3.7091      1.00000
     26      -3.6750      1.00000
     27      -3.4959      1.00000
     28      -3.3329      1.00000
     29      -3.3293      1.00000
     30      -3.0917      1.00000
     31      -3.0765      1.00000
     32      -2.9904      1.00000
     33      -2.9884      1.00000
     34      -2.8993      1.00000
     35      -2.6540      1.00000
     36      -2.6264      1.00000
     37      -2.6009      1.00000
     38      -2.4721      1.00000
     39      -2.1789      1.00000
     40      -2.0571      1.00000
     41      -1.9479      1.00000
     42      -1.4523      1.00000
     43      -1.2496      1.00000
     44      -1.1970      1.00000
     45      -1.1711      1.00000
     46      -1.1493      1.00000
     47      -1.1298      1.00000
     48      -1.1173      1.00000
     49      -0.9215      1.00000
     50      -0.8024      1.00000
     51      -0.5698      1.00000
     52      -0.5036      1.00000
     53      -0.3436      1.00000
     54      -0.1249      1.00000
     55      -0.1019      1.00000
     56      -0.0308      1.00000
     57       0.0291      1.00000
     58       0.0353      1.00000
     59       0.1125      0.99994
     60       0.1507      0.99711
     61       0.3750      0.00017
     62       0.3808      0.00009
     63       0.3913      0.00003
     64       0.4659      0.00000
     65       0.4678      0.00000
     66       0.5664      0.00000
     67       0.6128      0.00000
     68       0.6519      0.00000
     69       0.6578      0.00000
     70       0.6663      0.00000
     71       1.1838      0.00000
     72       1.2550      0.00000
     73       1.3783      0.00000
     74       1.6758      0.00000
     75       2.7902      0.00000
     76       2.9351      0.00000
     77       2.9973      0.00000
     78       3.0118      0.00000
     79       3.0179      0.00000
     80       3.0733      0.00000
     81       4.6038      0.00000
     82       5.5124      0.00000
     83       5.8684      0.00000
     84       6.0036      0.00000
     85       6.0903      0.00000
     86       6.2089      0.00000
     87       6.2692      0.00000
     88       6.3351      0.00000
     89       6.5062      0.00000
     90       6.6507      0.00000
     91       7.0436      0.00000
     92       7.1157      0.00000
     93       7.8584      0.00000
     94       7.9982      0.00000
     95       8.7128      0.00000
     96       9.3649      0.00000
     97       9.6857      0.00000
     98       9.9848      0.00000
     99      10.1165      0.00000
    100      10.5298      0.00000
    101      10.8055      0.00000
    102      10.9230      0.00000
    103      11.0338      0.00000
    104      11.2620      0.00000
    105      11.3215      0.00000
    106      11.3257      0.00000
    107      11.3901      0.00000
    108      11.6978      0.00000
    109      11.8020      0.00000
    110      11.9634      0.00000
    111      12.1716      0.00000
    112      12.2135      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1065      1.00000
      2     -16.2133      1.00000
      3      -8.2590      1.00000
      4      -7.1619      1.00000
      5      -7.1073      1.00000
      6      -6.2557      1.00000
      7      -5.8926      1.00000
      8      -5.7917      1.00000
      9      -5.6575      1.00000
     10      -5.4728      1.00000
     11      -5.3866      1.00000
     12      -5.2782      1.00000
     13      -5.2527      1.00000
     14      -5.1006      1.00000
     15      -5.0537      1.00000
     16      -4.7604      1.00000
     17      -4.7237      1.00000
     18      -4.5451      1.00000
     19      -4.4881      1.00000
     20      -4.3993      1.00000
     21      -4.3667      1.00000
     22      -4.0655      1.00000
     23      -3.9930      1.00000
     24      -3.9371      1.00000
     25      -3.9117      1.00000
     26      -3.8260      1.00000
     27      -3.7720      1.00000
     28      -3.5550      1.00000
     29      -3.4680      1.00000
     30      -3.3761      1.00000
     31      -3.2239      1.00000
     32      -3.1498      1.00000
     33      -3.1342      1.00000
     34      -3.0591      1.00000
     35      -2.9852      1.00000
     36      -2.8941      1.00000
     37      -2.8296      1.00000
     38      -2.8074      1.00000
     39      -2.7339      1.00000
     40      -2.7009      1.00000
     41      -2.6833      1.00000
     42      -2.5576      1.00000
     43      -2.4237      1.00000
     44      -2.3608      1.00000
     45      -2.2752      1.00000
     46      -2.0107      1.00000
     47      -1.8866      1.00000
     48      -1.8608      1.00000
     49      -1.8324      1.00000
     50      -1.6468      1.00000
     51      -1.6294      1.00000
     52      -1.5326      1.00000
     53      -1.4939      1.00000
     54      -1.4144      1.00000
     55      -1.3493      1.00000
     56      -1.2432      1.00000
     57      -1.2264      1.00000
     58      -1.0791      1.00000
     59      -0.9025      1.00000
     60      -0.7817      1.00000
     61      -0.6666      1.00000
     62      -0.6047      1.00000
     63      -0.5100      1.00000
     64      -0.3661      1.00000
     65      -0.2435      1.00000
     66       0.0198      1.00000
     67       0.0569      1.00000
     68       0.2127      0.84218
     69       0.3482      0.00233
     70       0.3859      0.00005
     71       0.7288      0.00000
     72       1.6821      0.00000
     73       2.2395      0.00000
     74       2.3262      0.00000
     75       2.3539      0.00000
     76       3.0954      0.00000
     77       3.1934      0.00000
     78       4.5213      0.00000
     79       4.8759      0.00000
     80       5.0208      0.00000
     81       5.0973      0.00000
     82       5.8063      0.00000
     83       6.2865      0.00000
     84       7.0360      0.00000
     85       7.4218      0.00000
     86       7.5983      0.00000
     87       7.6446      0.00000
     88       7.6587      0.00000
     89       7.7176      0.00000
     90       8.1205      0.00000
     91       8.1769      0.00000
     92       8.2040      0.00000
     93       8.3782      0.00000
     94       8.9067      0.00000
     95       9.0972      0.00000
     96       9.5855      0.00000
     97       9.6544      0.00000
     98       9.6944      0.00000
     99       9.7946      0.00000
    100      10.0066      0.00000
    101      10.1057      0.00000
    102      10.1868      0.00000
    103      10.5646      0.00000
    104      10.7756      0.00000
    105      10.9231      0.00000
    106      11.1548      0.00000
    107      11.6363      0.00000
    108      11.6716      0.00000
    109      11.9108      0.00000
    110      12.2542      0.00000
    111      12.4925      0.00000
    112      12.6213      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.1059      1.00000
      2     -16.2194      1.00000
      3      -8.2375      1.00000
      4      -7.1482      1.00000
      5      -7.1054      1.00000
      6      -6.2115      1.00000
      7      -5.8971      1.00000
      8      -5.8388      1.00000
      9      -5.5757      1.00000
     10      -5.4467      1.00000
     11      -5.3727      1.00000
     12      -5.2839      1.00000
     13      -5.2727      1.00000
     14      -5.1144      1.00000
     15      -5.0687      1.00000
     16      -4.7571      1.00000
     17      -4.7189      1.00000
     18      -4.5332      1.00000
     19      -4.4873      1.00000
     20      -4.4046      1.00000
     21      -4.3763      1.00000
     22      -4.0926      1.00000
     23      -3.9782      1.00000
     24      -3.9394      1.00000
     25      -3.9105      1.00000
     26      -3.8706      1.00000
     27      -3.7714      1.00000
     28      -3.6019      1.00000
     29      -3.4742      1.00000
     30      -3.3896      1.00000
     31      -3.2548      1.00000
     32      -3.1757      1.00000
     33      -3.1417      1.00000
     34      -3.0824      1.00000
     35      -2.9931      1.00000
     36      -2.8337      1.00000
     37      -2.8067      1.00000
     38      -2.7604      1.00000
     39      -2.7334      1.00000
     40      -2.7141      1.00000
     41      -2.6857      1.00000
     42      -2.5495      1.00000
     43      -2.4535      1.00000
     44      -2.3518      1.00000
     45      -2.2573      1.00000
     46      -1.9176      1.00000
     47      -1.8724      1.00000
     48      -1.8469      1.00000
     49      -1.7877      1.00000
     50      -1.7220      1.00000
     51      -1.5944      1.00000
     52      -1.5399      1.00000
     53      -1.4820      1.00000
     54      -1.4195      1.00000
     55      -1.4002      1.00000
     56      -1.3373      1.00000
     57      -1.2299      1.00000
     58      -1.0857      1.00000
     59      -1.0482      1.00000
     60      -0.6553      1.00000
     61      -0.6155      1.00000
     62      -0.5973      1.00000
     63      -0.5479      1.00000
     64      -0.4052      1.00000
     65      -0.2214      1.00000
     66      -0.0012      1.00000
     67       0.0750      1.00000
     68       0.1862      0.96041
     69       0.3196      0.02180
     70       0.4006      0.00001
     71       0.7131      0.00000
     72       1.7147      0.00000
     73       2.2809      0.00000
     74       2.3438      0.00000
     75       2.3614      0.00000
     76       3.1446      0.00000
     77       3.1808      0.00000
     78       4.3370      0.00000
     79       4.8063      0.00000
     80       4.9606      0.00000
     81       5.1401      0.00000
     82       5.8364      0.00000
     83       6.4228      0.00000
     84       6.8558      0.00000
     85       7.4388      0.00000
     86       7.5941      0.00000
     87       7.6819      0.00000
     88       7.6985      0.00000
     89       7.7294      0.00000
     90       7.9856      0.00000
     91       8.1658      0.00000
     92       8.2291      0.00000
     93       8.5128      0.00000
     94       8.8430      0.00000
     95       9.1794      0.00000
     96       9.5429      0.00000
     97       9.6440      0.00000
     98       9.6913      0.00000
     99       9.7774      0.00000
    100       9.9845      0.00000
    101      10.0984      0.00000
    102      10.3285      0.00000
    103      10.5438      0.00000
    104      10.7930      0.00000
    105      10.9950      0.00000
    106      11.2784      0.00000
    107      11.5061      0.00000
    108      11.7980      0.00000
    109      11.9429      0.00000
    110      12.2916      0.00000
    111      12.5671      0.00000
    112      12.6624      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.1063      1.00000
      2     -16.2159      1.00000
      3      -8.2519      1.00000
      4      -7.1422      1.00000
      5      -7.1127      1.00000
      6      -6.2233      1.00000
      7      -5.8858      1.00000
      8      -5.8341      1.00000
      9      -5.6341      1.00000
     10      -5.4471      1.00000
     11      -5.3642      1.00000
     12      -5.2735      1.00000
     13      -5.2525      1.00000
     14      -5.0914      1.00000
     15      -5.0579      1.00000
     16      -4.7588      1.00000
     17      -4.7208      1.00000
     18      -4.5498      1.00000
     19      -4.4984      1.00000
     20      -4.4106      1.00000
     21      -4.3692      1.00000
     22      -4.0607      1.00000
     23      -3.9959      1.00000
     24      -3.9319      1.00000
     25      -3.9195      1.00000
     26      -3.8549      1.00000
     27      -3.7845      1.00000
     28      -3.5791      1.00000
     29      -3.4808      1.00000
     30      -3.3746      1.00000
     31      -3.2511      1.00000
     32      -3.1691      1.00000
     33      -3.1354      1.00000
     34      -3.0729      1.00000
     35      -2.9866      1.00000
     36      -2.8318      1.00000
     37      -2.8178      1.00000
     38      -2.8019      1.00000
     39      -2.7330      1.00000
     40      -2.7178      1.00000
     41      -2.6931      1.00000
     42      -2.5503      1.00000
     43      -2.4437      1.00000
     44      -2.3583      1.00000
     45      -2.2599      1.00000
     46      -1.9924      1.00000
     47      -1.8826      1.00000
     48      -1.8507      1.00000
     49      -1.8076      1.00000
     50      -1.6420      1.00000
     51      -1.5880      1.00000
     52      -1.5275      1.00000
     53      -1.5145      1.00000
     54      -1.4159      1.00000
     55      -1.3609      1.00000
     56      -1.3554      1.00000
     57      -1.2241      1.00000
     58      -1.0868      1.00000
     59      -1.0272      1.00000
     60      -0.6843      1.00000
     61      -0.6309      1.00000
     62      -0.5809      1.00000
     63      -0.5285      1.00000
     64      -0.3668      1.00000
     65      -0.2655      1.00000
     66       0.0151      1.00000
     67       0.0772      1.00000
     68       0.1962      0.92944
     69       0.3348      0.00717
     70       0.4004      0.00001
     71       0.6877      0.00000
     72       1.7568      0.00000
     73       2.2262      0.00000
     74       2.3262      0.00000
     75       2.3599      0.00000
     76       3.1247      0.00000
     77       3.1956      0.00000
     78       4.4891      0.00000
     79       4.7077      0.00000
     80       4.9700      0.00000
     81       5.1738      0.00000
     82       5.7030      0.00000
     83       6.3644      0.00000
     84       6.9696      0.00000
     85       7.4966      0.00000
     86       7.5462      0.00000
     87       7.6436      0.00000
     88       7.6808      0.00000
     89       7.7363      0.00000
     90       8.0600      0.00000
     91       8.1906      0.00000
     92       8.2232      0.00000
     93       8.5597      0.00000
     94       8.9481      0.00000
     95       9.1334      0.00000
     96       9.5225      0.00000
     97       9.6602      0.00000
     98       9.7834      0.00000
     99       9.8373      0.00000
    100      10.0137      0.00000
    101      10.0568      0.00000
    102      10.3497      0.00000
    103      10.5363      0.00000
    104      10.8298      0.00000
    105      11.0785      0.00000
    106      11.3026      0.00000
    107      11.5485      0.00000
    108      11.6591      0.00000
    109      11.7539      0.00000
    110      12.2508      0.00000
    111      12.5309      0.00000
    112      12.6170      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
 -6.620   0.003  -0.002  -0.007  -0.001  -6.719   0.003  -0.002
  0.003  -6.442   0.003  -0.003  -0.012   0.003  -6.546   0.003
 -0.002   0.003  -6.427   0.005  -0.002  -0.002   0.003  -6.531
 -0.007  -0.003   0.005  -6.443   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.618  -0.001  -0.012  -0.002
 -6.719   0.003  -0.002  -0.007  -0.001  -6.802   0.003  -0.002
  0.003  -6.546   0.003  -0.003  -0.012   0.003  -6.634   0.003
 -0.002   0.003  -6.531   0.005  -0.002  -0.002   0.003  -6.620
 -0.007  -0.003   0.005  -6.547   0.004  -0.006  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.718  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.003  -0.086
 -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   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.601   0.004   0.003  -0.006   0.001  -6.700   0.004   0.003
  0.004  -6.427   0.004  -0.001  -0.011   0.004  -6.531   0.003
  0.003   0.004  -6.404   0.005   0.001   0.003   0.003  -6.509
 -0.006  -0.001   0.005  -6.426   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.602   0.001  -0.011   0.001
 -6.700   0.004   0.003  -0.006   0.001  -6.784   0.004   0.003
  0.004  -6.531   0.003  -0.001  -0.011   0.004  -6.619   0.003
  0.003   0.003  -6.509   0.005   0.001   0.003   0.003  -6.599
 -0.006  -0.001   0.005  -6.531   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.701   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.058
  0.003  -0.003  -0.088  -0.004   0.002   0.003  -0.003  -0.086
 -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   0.006   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
  2.542   0.008  -0.042  -0.187  -0.003  -1.708  -0.005   0.028   0.010   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.615   0.078  -0.072  -0.202  -0.003  -2.680  -0.050   0.048   0.032   0.030  -0.011  -0.278  -0.006  -0.001   0.021
 -0.042   0.078   4.489   0.112  -0.026   0.030  -0.051  -2.937  -0.073   0.018   1.051  -0.176  -0.002  -0.375  -0.002   0.000
 -0.187  -0.072   0.112   4.569   0.004   0.025   0.048  -0.071  -2.650  -0.001   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.003  -0.202  -0.026   0.004   2.546   0.003   0.021   0.017  -0.003  -1.710  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.708  -0.003   0.030   0.025   0.003   2.465   0.002  -0.020   0.105  -0.002   0.002   0.001  -0.000  -0.002   0.055  -0.000
 -0.005  -2.680  -0.051   0.048   0.021   0.002   2.631   0.033  -0.033   0.099  -0.016   0.004   0.265   0.004   0.001  -0.019
  0.028  -0.050  -2.937  -0.071   0.017  -0.020   0.033   3.166   0.047  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.010   0.048  -0.073  -2.650  -0.003   0.105  -0.033   0.047   2.610   0.000  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.032   0.018  -0.001  -1.710  -0.002   0.099  -0.012   0.000   2.466   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.030   1.051   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.176  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.000   0.265   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.375  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.278   0.001   0.055   0.001   0.001   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   0.000  -0.000   0.003  -0.000  -0.019  -0.000   0.000  -0.003   0.000  -0.000  -0.014  -0.000   0.000   0.001
 -0.000   0.000   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.022   0.140   0.025   0.059  -0.116  -0.014  -0.086  -0.015  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.022   0.066   0.012   0.031   0.014  -0.015  -0.037  -0.008  -0.020  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.140   0.012   0.191   0.005   0.090  -0.094  -0.008  -0.111  -0.003  -0.060   0.021  -0.001  -0.003  -0.008  -0.005   0.000
  0.025   0.031   0.005   0.085   0.007  -0.016  -0.020  -0.003  -0.049  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.059   0.014   0.090   0.007   0.119  -0.040  -0.008  -0.055  -0.004  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.015  -0.094  -0.016  -0.040   0.068   0.009   0.056   0.009   0.027  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.014  -0.037  -0.008  -0.020  -0.008   0.009   0.016   0.005   0.012   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.086  -0.008  -0.111  -0.003  -0.055   0.056   0.005   0.059   0.002   0.036  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.020  -0.003  -0.049  -0.004   0.009   0.012   0.002   0.024   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.060  -0.005  -0.072   0.027   0.005   0.036   0.003   0.038  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.021  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   0.001  -0.003   0.002   0.000   0.003  -0.001   0.002  -0.001   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)        -0.155        -0.060
    CHARGE:  cpu time      0.4110: real time      0.4112
    FORLOC:  cpu time      0.0141: real time      0.0141
    FORNL :  cpu time      1.9084: real time      1.9086
    STRESS:  cpu time      3.2062: real time      3.2068
    FORCOR:  cpu time      0.0588: real time      0.0588
    FORHAR:  cpu time      0.0091: real time      0.0091
    MIXING:  cpu time      0.1166: real time      0.1166
    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   289.56963   289.56963   289.56963
  Ewald   35306.90753 35304.29917-42088.42230   128.94288   105.34848   102.02873
  Hartree 37499.61466 37519.34954-36579.49170    76.68563    54.22875    48.25469
  E(xc)    -592.11373  -592.24142  -598.20988     0.18328     0.21499     0.22439
  Local  -75125.14650-75149.05101 76223.88384  -191.94745  -147.73009  -137.26616
  n-local    -3.55288    -2.16310    -3.84359     3.89183     1.30939     1.32286
  augment   629.41073   629.11808   672.97317    -2.50267    -1.15133    -1.56253
  Kinetic  1976.05026  1981.56812  2093.59911   -15.43550   -12.05886   -13.00547
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.26029   -19.55100    10.05827    -0.18200     0.16133    -0.00349
  in kB     -56.48424   -57.33679    29.49767    -0.53375     0.47313    -0.01023
  external pressure =      -28.11 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
 -----------------------------------------------------------------------------------------------
   0.125E+00 0.346E-01 0.192E+04   -.140E+00 -.463E-01 -.192E+04   0.980E-02 0.624E-02 -.120E+01   0.204E-05 -.116E-05 0.485E-03
   -.667E-01 0.818E-01 0.192E+04   0.138E+00 -.888E-01 -.192E+04   -.566E-01 0.485E-02 -.110E+01   -.180E-05 -.116E-05 0.485E-03
   0.766E-01 -.110E+00 0.192E+04   -.381E-01 0.148E+00 -.192E+04   -.175E-01 -.310E-01 -.128E+01   -.473E-07 -.420E-07 0.486E-03
   -.447E-02 0.500E-02 0.192E+04   0.352E-01 -.129E-01 -.192E+04   -.405E-01 0.429E-03 -.207E+01   0.948E-08 0.212E-05 0.489E-03
   0.502E+00 0.244E+01 0.216E+03   -.510E+00 -.275E+01 -.215E+03   0.206E-01 0.265E+00 0.101E+01   -.225E-05 0.137E-04 0.888E-03
   0.458E+00 -.934E+00 0.216E+03   -.412E+00 0.907E+00 -.216E+03   -.588E-01 0.520E-01 0.105E+01   0.301E-05 0.255E-05 0.892E-03
   -.256E+01 -.732E+00 0.214E+03   0.286E+01 0.948E+00 -.214E+03   -.260E+00 -.244E+00 0.999E+00   -.104E-04 -.709E-05 0.886E-03
   0.339E+01 -.743E+00 0.216E+03   -.360E+01 0.875E+00 -.215E+03   0.147E+00 -.107E+00 0.100E+01   0.996E-05 -.924E-05 0.886E-03
   0.166E+02 0.127E+02 -.133E+04   -.166E+02 -.126E+02 0.134E+04   -.282E-01 -.635E-01 -.108E+01   0.629E-05 0.231E-05 0.444E-03
   -.137E+02 0.448E+01 -.145E+04   0.137E+02 -.455E+01 0.145E+04   0.722E-01 0.798E-01 0.343E+00   -.577E-05 0.131E-05 0.472E-03
   -.787E+01 -.178E+02 -.145E+04   0.781E+01 0.180E+02 0.145E+04   0.600E-01 -.172E+00 0.114E+01   -.504E-06 -.435E-05 0.466E-03
   0.577E+01 -.371E+00 -.146E+04   -.573E+01 0.377E+00 0.146E+04   -.433E-01 -.376E-02 0.765E+00   -.222E-05 0.110E-05 0.469E-03
   0.122E+03 0.149E+03 -.127E+04   -.146E+03 -.178E+03 0.128E+04   0.236E+02 0.290E+02 -.622E+01   0.168E-04 0.636E-05 -.611E-04
   -.711E+02 -.165E+03 -.135E+04   0.539E+02 0.207E+03 0.136E+04   0.173E+02 -.417E+02 -.159E+02   -.109E-04 -.423E-04 -.161E-03
   -.874E+02 0.265E+02 -.218E+03   0.948E+02 -.297E+02 0.218E+03   -.740E+01 0.330E+01 -.275E+00   -.809E-05 0.104E-05 -.273E-04
 -----------------------------------------------------------------------------------------------
   -.334E+02 0.958E+01 0.228E+02   -.284E-13 0.497E-13 -.909E-12   0.334E+02 -.958E+01 -.228E+02   -.393E-05 -.349E-04 0.710E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.005035     -0.005506     -1.023740
      4.15779      0.80017      8.00000         0.015155     -0.002116     -0.938218
      2.77186      3.20067      8.00000         0.021108      0.007325     -1.060492
      5.54372      3.20067      8.00000        -0.009727     -0.007474     -1.478833
      5.54372      1.60033     10.26321         0.012237     -0.039437      1.196488
      2.77186      1.60033     10.26321        -0.012284      0.025554      1.007651
      6.92965      4.00083     10.26321         0.043851     -0.027928      1.182402
      4.15779      4.00083     10.26321        -0.058290      0.024879      1.113238
      5.49663      0.00501     12.75446         0.013438      0.014128     -0.020908
      5.49948      4.80010     12.66157         0.003247      0.003441     -0.000053
      6.88143      2.40146     12.67682        -0.000020      0.006327     -0.001712
      4.11424      2.40399     12.66516        -0.000555      0.002523      0.000902
      8.25864      4.71278     14.77660        -0.194816     -0.144544     -0.059927
      0.71539      0.92010     15.39450         0.139560      0.078630      0.056319
      1.61167      0.50627     15.41902         0.032133      0.064197      0.026884
 -----------------------------------------------------------------------------------
    total drift:                               -0.000636      0.000415     -0.000473


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73679640 eV

  energy  without entropy=      -84.71267309  energy(sigma->0) =      -84.72473474
 d Force =-0.1465886E-02[-0.292E-02,-0.953E-05]  d Energy =-0.1462436E-02-0.345E-05
 d Force =-0.2195019E+01[-0.219E+01,-0.220E+01]  d Ewald  =-0.2195104E+01 0.853E-04
 


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


    POTLOK:  cpu time      2.3373: real time      2.3377


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


 Finite differences progress:
  Degree of freedom:   1/  9
  Displacement:        1/  2
  Total:               1/ 18
      MLFF:  cpu time      0.0006: real time      0.0014
    WAVPRE:  cpu time      0.2888: real time      0.2889
    FEWALD:  cpu time      0.0088: real time      0.0088
    ORTHCH:  cpu time      0.2912: real time      0.2913
     LOOP+:  cpu time     95.8742: real time     95.9243


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




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


    POTLOK:  cpu time      0.1087: real time      0.1088
    SETDIJ:  cpu time      2.1954: real time      2.1958
     EDDAV:  cpu time      1.2684: real time      1.2689
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2756: real time      0.2756
    MIXING:  cpu time      0.0667: real time      0.0667
    --------------------------------------------
      LOOP:  cpu time      3.9156: real time      3.9165

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2959831E-02  (-0.4866711E+00)
 number of electron     133.0000014 magnetization       1.1199692
 augmentation part       38.4777995 magnetization       0.5771923

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013989 electrons x Angstroem
 Tr[quadrupol]      -643.391799

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000032 eV
 added-field ion interaction          0.322243 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64520E-01    rms(broyden)= 0.64066E-01
  rms(prec ) = 0.65846E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.89184450
  Ewald energy   TEWEN  =     28518.40617887
  -Hartree energ DENC   =    -38436.02022922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70008201
  PAW double counting   =     11457.38282496   -11152.85809619
  entropy T*S    EENTRO =        -0.02411000
  eigenvalues    EBANDS =      -482.78829080
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73383652 eV

  energy without entropy =      -84.70972652  energy(sigma->0) =      -84.72178152


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




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


    POTLOK:  cpu time      0.0888: real time      0.0889
    SETDIJ:  cpu time      2.1900: real time      2.1904
     EDDAV:  cpu time      1.2978: real time      1.2981
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2696: real time      0.2697
    MIXING:  cpu time      0.0678: real time      0.0678
    --------------------------------------------
      LOOP:  cpu time      3.9146: real time      3.9154

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.2888265E-02  (-0.5556018E-02)
 number of electron     133.0000014 magnetization       1.1210529
 augmentation part       38.4770824 magnetization       0.5746703

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011155 electrons x Angstroem
 Tr[quadrupol]      -643.371611

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000021 eV
 added-field ion interaction          0.256962 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34405E-01    rms(broyden)= 0.34349E-01
  rms(prec ) = 0.35809E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0449
  1.0449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.82657447
  Ewald energy   TEWEN  =     28518.40617887
  -Hartree energ DENC   =    -38435.18414618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.67741883
  PAW double counting   =     11455.60706571   -11151.08342033
  entropy T*S    EENTRO =        -0.02396886
  eigenvalues    EBANDS =      -483.53838665
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73672478 eV

  energy without entropy =      -84.71275592  energy(sigma->0) =      -84.72474035


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




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


    POTLOK:  cpu time      0.1013: real time      0.1014
    SETDIJ:  cpu time      2.1926: real time      2.1931
     EDDAV:  cpu time      1.3570: real time      1.3574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2725: real time      0.2725
    MIXING:  cpu time      0.0688: real time      0.0688
    --------------------------------------------
      LOOP:  cpu time      3.9930: real time      3.9939

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.6842529E-05  (-0.3701243E-03)
 number of electron     133.0000014 magnetization       1.1225421
 augmentation part       38.4838862 magnetization       0.5749539

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012265 electrons x Angstroem
 Tr[quadrupol]      -643.346111

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000025 eV
 added-field ion interaction          0.282533 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27960E-01    rms(broyden)= 0.27956E-01
  rms(prec ) = 0.30559E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9213
  1.3936  0.4490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.85214119
  Ewald energy   TEWEN  =     28518.40617887
  -Hartree energ DENC   =    -38434.49955628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.67933699
  PAW double counting   =     11453.69497619   -11149.17822432
  entropy T*S    EENTRO =        -0.02446338
  eigenvalues    EBANDS =      -484.24306656
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73671794 eV

  energy without entropy =      -84.71225456  energy(sigma->0) =      -84.72448625


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




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


    POTLOK:  cpu time      0.0992: real time      0.0993
    SETDIJ:  cpu time      2.1874: real time      2.1879
     EDDAV:  cpu time      1.3522: real time      1.3528
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.3021: real time      0.3022
    MIXING:  cpu time      0.0810: real time      0.0810
    --------------------------------------------
      LOOP:  cpu time      4.0226: real time      4.0239

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.1128987E-02  (-0.8074212E-03)
 number of electron     133.0000014 magnetization       1.1228516
 augmentation part       38.4801326 magnetization       0.5846781

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.003272 electrons x Angstroem
 Tr[quadrupol]      -643.350205

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000002 eV
 added-field ion interaction          0.075364 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33624E-01    rms(broyden)= 0.33624E-01
  rms(prec ) = 0.43711E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9955
  2.0615  0.6589  0.2660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.64499578
  Ewald energy   TEWEN  =     28518.40617887
  -Hartree energ DENC   =    -38434.74432723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.67422609
  PAW double counting   =     11453.03028863   -11148.50546492
  entropy T*S    EENTRO =        -0.02333356
  eigenvalues    EBANDS =      -483.79636994
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73784693 eV

  energy without entropy =      -84.71451337  energy(sigma->0) =      -84.72618015


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




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


    POTLOK:  cpu time      0.1170: real time      0.1170
    SETDIJ:  cpu time      2.1768: real time      2.1776
     EDDAV:  cpu time      1.3349: real time      1.3353
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2668: real time      0.2668
    MIXING:  cpu time      0.0693: real time      0.0693
    --------------------------------------------
      LOOP:  cpu time      3.9653: real time      3.9666

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.5687197E-03  (-0.9646009E-03)
 number of electron     133.0000014 magnetization       1.1230199
 augmentation part       38.4800350 magnetization       0.5785843

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014152 electrons x Angstroem
 Tr[quadrupol]      -643.348414

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000033 eV
 added-field ion interaction          0.326006 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16871E-01    rms(broyden)= 0.16866E-01
  rms(prec ) = 0.24723E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8712
  2.2013  0.7002  0.3773  0.2058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.89560596
  Ewald energy   TEWEN  =     28518.40617887
  -Hartree energ DENC   =    -38434.41286584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66826809
  PAW double counting   =     11452.20163813   -11147.67110920
  entropy T*S    EENTRO =        -0.02441461
  eigenvalues    EBANDS =      -484.37653896
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73727821 eV

  energy without entropy =      -84.71286360  energy(sigma->0) =      -84.72507090


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




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


    POTLOK:  cpu time      0.0996: real time      0.0997
    SETDIJ:  cpu time      2.1515: real time      2.1521
     EDDAV:  cpu time      1.3398: real time      1.3401
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3089: real time      0.3096
    MIXING:  cpu time      0.0735: real time      0.0735
    --------------------------------------------
      LOOP:  cpu time      3.9740: real time      3.9757

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.5133125E-03  (-0.2563584E-03)
 number of electron     133.0000014 magnetization       1.1238156
 augmentation part       38.4805440 magnetization       0.5762368

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008421 electrons x Angstroem
 Tr[quadrupol]      -643.338008

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction          0.193971 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64528E-02    rms(broyden)= 0.64506E-02
  rms(prec ) = 0.75250E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8508
  2.3586  0.7912  0.5747  0.3442  0.1851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.76359260
  Ewald energy   TEWEN  =     28518.40617887
  -Hartree energ DENC   =    -38434.30209040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.67046464
  PAW double counting   =     11451.77455657   -11147.24421464
  entropy T*S    EENTRO =        -0.02415968
  eigenvalues    EBANDS =      -484.35705220
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73676490 eV

  energy without entropy =      -84.71260522  energy(sigma->0) =      -84.72468506


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




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


    POTLOK:  cpu time      0.1063: real time      0.1064
    SETDIJ:  cpu time      2.1788: real time      2.1805
     EDDAV:  cpu time      1.3798: real time      1.3804
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.2827: real time      0.2829
    MIXING:  cpu time      0.0722: real time      0.0725
    --------------------------------------------
      LOOP:  cpu time      4.0203: real time      4.0232

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.2885573E-04  (-0.1887531E-04)
 number of electron     133.0000014 magnetization       1.1240785
 augmentation part       38.4804666 magnetization       0.5800235

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008727 electrons x Angstroem
 Tr[quadrupol]      -643.335594

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.201028 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27226E-02    rms(broyden)= 0.27222E-02
  rms(prec ) = 0.28719E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8263
  2.4095  0.9420  0.6432  0.4279  0.3512  0.1841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77064877
  Ewald energy   TEWEN  =     28518.40617887
  -Hartree energ DENC   =    -38434.25549473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.67143628
  PAW double counting   =     11451.55787795   -11147.02783428
  entropy T*S    EENTRO =        -0.02404159
  eigenvalues    EBANDS =      -484.41146667
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73673604 eV

  energy without entropy =      -84.71269445  energy(sigma->0) =      -84.72471524


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




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


    POTLOK:  cpu time      0.1012: real time      0.1019
    SETDIJ:  cpu time      2.1703: real time      2.1713
     EDDAV:  cpu time      1.3499: real time      1.3505
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2795: real time      0.2795
    MIXING:  cpu time      0.0735: real time      0.0736
    --------------------------------------------
      LOOP:  cpu time      3.9750: real time      3.9774

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.1511624E-04  (-0.1657134E-05)
 number of electron     133.0000014 magnetization       1.1244835
 augmentation part       38.4803389 magnetization       0.5789124

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008372 electrons x Angstroem
 Tr[quadrupol]      -643.333929

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction          0.192850 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17314E-02    rms(broyden)= 0.17313E-02
  rms(prec ) = 0.19804E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8285
  2.4454  1.1585  0.6565  0.6565  0.1836  0.3576  0.3415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.76247175
  Ewald energy   TEWEN  =     28518.40617887
  -Hartree energ DENC   =    -38434.21991689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.67107481
  PAW double counting   =     11451.43767448   -11146.90733791
  entropy T*S    EENTRO =        -0.02412662
  eigenvalues    EBANDS =      -484.43872899
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73675116 eV

  energy without entropy =      -84.71262453  energy(sigma->0) =      -84.72468785


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




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


    POTLOK:  cpu time      0.0993: real time      0.0994
    SETDIJ:  cpu time      2.1964: real time      2.1968
     EDDAV:  cpu time      1.3444: real time      1.3448
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2758: real time      0.2758
    MIXING:  cpu time      0.0753: real time      0.0753
    --------------------------------------------
      LOOP:  cpu time      3.9917: real time      3.9927

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.9240677E-05  (-0.3484332E-06)
 number of electron     133.0000014 magnetization       1.1251233
 augmentation part       38.4802324 magnetization       0.5802508

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008246 electrons x Angstroem
 Tr[quadrupol]      -643.332638

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.189959 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79003E-03    rms(broyden)= 0.78995E-03
  rms(prec ) = 0.92915E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9423
  2.5161  1.8736  0.9616  0.7390  0.5611  0.1836  0.3896  0.3139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75958149
  Ewald energy   TEWEN  =     28518.40617887
  -Hartree energ DENC   =    -38434.18470396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.67040181
  PAW double counting   =     11451.34143489   -11146.81071927
  entropy T*S    EENTRO =        -0.02408417
  eigenvalues    EBANDS =      -484.47080941
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73676040 eV

  energy without entropy =      -84.71267623  energy(sigma->0) =      -84.72471831


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




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


    POTLOK:  cpu time      0.0992: real time      0.0993
    SETDIJ:  cpu time      2.1975: real time      2.1979
     EDDAV:  cpu time      1.3488: real time      1.3492
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2765: real time      0.2766
    MIXING:  cpu time      0.0761: real time      0.0761
    --------------------------------------------
      LOOP:  cpu time      3.9987: real time      3.9997

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.2727255E-04  (-0.2664797E-06)
 number of electron     133.0000014 magnetization       1.1253702
 augmentation part       38.4803807 magnetization       0.5799777

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007710 electrons x Angstroem
 Tr[quadrupol]      -643.328826

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000010 eV
 added-field ion interaction          0.177599 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48016E-03    rms(broyden)= 0.48012E-03
  rms(prec ) = 0.59590E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9268
  2.5463  2.0378  0.9770  0.7012  0.5910  0.5910  0.1836  0.4015  0.3114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.74722315
  Ewald energy   TEWEN  =     28518.40617887
  -Hartree energ DENC   =    -38434.09946388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66979786
  PAW double counting   =     11451.17548454   -11146.64474518
  entropy T*S    EENTRO =        -0.02410508
  eigenvalues    EBANDS =      -484.54311729
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73678767 eV

  energy without entropy =      -84.71268259  energy(sigma->0) =      -84.72473513


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




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


    POTLOK:  cpu time      0.1110: real time      0.1111
    SETDIJ:  cpu time      2.2057: real time      2.2061
     EDDAV:  cpu time      1.3087: real time      1.3118
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3109: real time      0.3110
    MIXING:  cpu time      0.0784: real time      0.0784
    --------------------------------------------
      LOOP:  cpu time      4.0154: real time      4.0190

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.8044291E-05  (-0.4599295E-07)
 number of electron     133.0000014 magnetization       1.1256044
 augmentation part       38.4803729 magnetization       0.5803793

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007514 electrons x Angstroem
 Tr[quadrupol]      -643.327678

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.173089 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28835E-03    rms(broyden)= 0.28834E-03
  rms(prec ) = 0.42416E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9103
  2.5657  2.1177  0.8953  0.8953  0.7321  0.1836  0.5528  0.3115  0.4012  0.4478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.74271342
  Ewald energy   TEWEN  =     28518.40617887
  -Hartree energ DENC   =    -38434.07901468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66974743
  PAW double counting   =     11451.16229893   -11146.63155574
  entropy T*S    EENTRO =        -0.02410182
  eigenvalues    EBANDS =      -484.55902148
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73679571 eV

  energy without entropy =      -84.71269390  energy(sigma->0) =      -84.72474481


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




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


    POTLOK:  cpu time      0.1041: real time      0.1042
    SETDIJ:  cpu time      2.2605: real time      2.2611
     EDDAV:  cpu time      1.2605: real time      1.2629
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.3010: real time      0.3012
    MIXING:  cpu time      0.0937: real time      0.0937
    --------------------------------------------
      LOOP:  cpu time      4.0203: real time      4.0237

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.8443676E-05  (-0.2020584E-07)
 number of electron     133.0000014 magnetization       1.1259513
 augmentation part       38.4803576 magnetization       0.5806711

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007297 electrons x Angstroem
 Tr[quadrupol]      -643.326455

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.168084 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27912E-03    rms(broyden)= 0.27911E-03
  rms(prec ) = 0.43485E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9320
  2.5971  2.1490  1.1710  1.1710  0.6811  0.6811  0.1836  0.5428  0.3114  0.4031
  0.3606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.73770890
  Ewald energy   TEWEN  =     28518.40617887
  -Hartree energ DENC   =    -38434.05781829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66967920
  PAW double counting   =     11451.16172778   -11146.63095545
  entropy T*S    EENTRO =        -0.02409969
  eigenvalues    EBANDS =      -484.57518484
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73680416 eV

  energy without entropy =      -84.71270447  energy(sigma->0) =      -84.72475432


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




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


    POTLOK:  cpu time      0.1150: real time      0.1151
    SETDIJ:  cpu time      2.2105: real time      2.2113
     EDDAV:  cpu time      1.2479: real time      1.2482
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2705: real time      0.2705
    MIXING:  cpu time      0.0951: real time      0.0951
    --------------------------------------------
      LOOP:  cpu time      3.9396: real time      3.9408

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1081247E-04  (-0.2024013E-07)
 number of electron     133.0000014 magnetization       1.1263888
 augmentation part       38.4803324 magnetization       0.5810680

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006994 electrons x Angstroem
 Tr[quadrupol]      -643.324702

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.161121 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26644E-03    rms(broyden)= 0.26644E-03
  rms(prec ) = 0.41360E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9774
  2.6760  2.3361  1.7594  1.0905  0.7599  0.7599  0.1836  0.5468  0.5468  0.4038
  0.3115  0.3542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.73074599
  Ewald energy   TEWEN  =     28518.40617887
  -Hartree energ DENC   =    -38434.02726669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66951705
  PAW double counting   =     11451.16439336   -11146.63355010
  entropy T*S    EENTRO =        -0.02410020
  eigenvalues    EBANDS =      -484.59869261
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73681497 eV

  energy without entropy =      -84.71271477  energy(sigma->0) =      -84.72476487


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




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


    POTLOK:  cpu time      0.1100: real time      0.1101
    SETDIJ:  cpu time      2.2008: real time      2.2021
     EDDAV:  cpu time      1.2639: real time      1.2643
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2707: real time      0.2708
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      3.9435: real time      3.9453

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1096922E-04  (-0.2772957E-07)
 number of electron     133.0000014 magnetization       1.1267152
 augmentation part       38.4803430 magnetization       0.5813433

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006611 electrons x Angstroem
 Tr[quadrupol]      -643.322389

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.152299 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22786E-03    rms(broyden)= 0.22786E-03
  rms(prec ) = 0.36201E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0200
  3.1952  2.5230  1.8823  1.0046  1.0046  0.7586  0.6605  0.1836  0.5356  0.4587
  0.3947  0.3114  0.3475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.72192547
  Ewald energy   TEWEN  =     28518.40617887
  -Hartree energ DENC   =    -38433.98678678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66931354
  PAW double counting   =     11451.16271597   -11146.63184448
  entropy T*S    EENTRO =        -0.02410122
  eigenvalues    EBANDS =      -484.63018665
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73682594 eV

  energy without entropy =      -84.71272472  energy(sigma->0) =      -84.72477533


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




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


    POTLOK:  cpu time      0.1098: real time      0.1100
    SETDIJ:  cpu time      2.2205: real time      2.2211
     EDDAV:  cpu time      1.2484: real time      1.2515
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2923: real time      0.2925
    MIXING:  cpu time      0.0958: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time      3.9675: real time      3.9715

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6069029E-05  (-0.2036444E-07)
 number of electron     133.0000014 magnetization       1.1270245
 augmentation part       38.4803485 magnetization       0.5816145

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006348 electrons x Angstroem
 Tr[quadrupol]      -643.320702

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.146222 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14005E-03    rms(broyden)= 0.14005E-03
  rms(prec ) = 0.22501E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0925
  4.1657  2.5433  1.9447  1.1652  1.1652  0.7557  0.7557  0.1836  0.5689  0.5689
  0.4295  0.3961  0.3114  0.3412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.71584886
  Ewald energy   TEWEN  =     28518.40617887
  -Hartree energ DENC   =    -38433.95837413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66916115
  PAW double counting   =     11451.16261207   -11146.63173804
  entropy T*S    EENTRO =        -0.02410235
  eigenvalues    EBANDS =      -484.65237779
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73683201 eV

  energy without entropy =      -84.71272966  energy(sigma->0) =      -84.72478084


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




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


    POTLOK:  cpu time      0.1110: real time      0.1114
    SETDIJ:  cpu time      2.2125: real time      2.2130
     EDDAV:  cpu time      1.2187: real time      1.2209
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2927: real time      0.2928
    MIXING:  cpu time      0.1029: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time      3.9385: real time      3.9417

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.4192312E-05  (-0.1770835E-07)
 number of electron     133.0000014 magnetization       1.1271946
 augmentation part       38.4803525 magnetization       0.5817525

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006107 electrons x Angstroem
 Tr[quadrupol]      -643.319082

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.140671 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58502E-04    rms(broyden)= 0.58495E-04
  rms(prec ) = 0.86338E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1565
  5.1841  2.5500  1.9930  1.5018  1.1518  0.8006  0.8006  0.1836  0.5937  0.5937
  0.5257  0.4212  0.3968  0.3114  0.3393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.71029852
  Ewald energy   TEWEN  =     28518.40617887
  -Hartree energ DENC   =    -38433.93305290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66903644
  PAW double counting   =     11451.16513735   -11146.63426434
  entropy T*S    EENTRO =        -0.02410425
  eigenvalues    EBANDS =      -484.67202524
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73683620 eV

  energy without entropy =      -84.71273195  energy(sigma->0) =      -84.72478407


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




--------------------------------------- Iteration      3(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1085: real time      0.1085
    SETDIJ:  cpu time      2.1999: real time      2.2006
     EDDAV:  cpu time      1.1271: real time      1.1274
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2796: real time      0.2797
    MIXING:  cpu time      0.0864: real time      0.0864
    --------------------------------------------
      LOOP:  cpu time      3.8021: real time      3.8033

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.1776083E-05  (-0.5690856E-08)
 number of electron     133.0000014 magnetization       1.1273078
 augmentation part       38.4803547 magnetization       0.5818281

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005973 electrons x Angstroem
 Tr[quadrupol]      -643.318149

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.137596 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41383E-04    rms(broyden)= 0.41380E-04
  rms(prec ) = 0.50575E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2340
  6.3503  2.5648  2.2111  1.7477  1.0491  0.9005  0.9005  0.7742  0.1836  0.5871
  0.5871  0.4542  0.3115  0.3997  0.3820  0.3401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70722315
  Ewald energy   TEWEN  =     28518.40617887
  -Hartree energ DENC   =    -38433.92077088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66899487
  PAW double counting   =     11451.16808199   -11146.63721800
  entropy T*S    EENTRO =        -0.02410496
  eigenvalues    EBANDS =      -484.68118237
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73683798 eV

  energy without entropy =      -84.71273302  energy(sigma->0) =      -84.72478550


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




--------------------------------------- Iteration      3(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0873: real time      0.0874
    SETDIJ:  cpu time      2.2043: real time      2.2052
     EDDAV:  cpu time      1.0930: real time      1.0932
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2799: real time      0.2799
    MIXING:  cpu time      0.0877: real time      0.0877
    --------------------------------------------
      LOOP:  cpu time      3.7529: real time      3.7541

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.9518408E-06  (-0.2683924E-08)
 number of electron     133.0000014 magnetization       1.1273417
 augmentation part       38.4803521 magnetization       0.5818503

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005888 electrons x Angstroem
 Tr[quadrupol]      -643.317520

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.135627 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30127E-04    rms(broyden)= 0.30126E-04
  rms(prec ) = 0.37733E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2433
  6.8881  2.5815  2.3341  1.8048  0.9787  0.9787  0.9457  0.1836  0.7650  0.6415
  0.6415  0.5339  0.3115  0.4431  0.3975  0.3398  0.3674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70525460
  Ewald energy   TEWEN  =     28518.40617887
  -Hartree energ DENC   =    -38433.91495296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66899109
  PAW double counting   =     11451.17107620   -11146.64022304
  entropy T*S    EENTRO =        -0.02410484
  eigenvalues    EBANDS =      -484.68501820
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73683893 eV

  energy without entropy =      -84.71273409  energy(sigma->0) =      -84.72478651


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




--------------------------------------- Iteration      3(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0881: real time      0.0882
    SETDIJ:  cpu time      2.2019: real time      2.2027
     EDDAV:  cpu time      1.0859: real time      1.0863
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.2797: real time      0.2805
    MIXING:  cpu time      0.0941: real time      0.0946
    --------------------------------------------
      LOOP:  cpu time      3.7504: real time      3.7530

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.2603047E-06  (-0.5512825E-09)
 number of electron     133.0000014 magnetization       1.1273902
 augmentation part       38.4803509 magnetization       0.5818979

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005869 electrons x Angstroem
 Tr[quadrupol]      -643.317315

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.135206 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22545E-04    rms(broyden)= 0.22545E-04
  rms(prec ) = 0.29239E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2576
  7.2274  2.6315  2.4442  1.8662  1.1227  1.1227  0.9389  0.8075  0.8075  0.6351
  0.1836  0.5505  0.4754  0.4220  0.3993  0.3114  0.3523  0.3390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70483386
  Ewald energy   TEWEN  =     28518.40617887
  -Hartree energ DENC   =    -38433.91381577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66899888
  PAW double counting   =     11451.17148985   -11146.64064182
  entropy T*S    EENTRO =        -0.02410480
  eigenvalues    EBANDS =      -484.68573762
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73683919 eV

  energy without entropy =      -84.71273439  energy(sigma->0) =      -84.72478679


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




--------------------------------------- Iteration      3(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0887: real time      0.0892
    SETDIJ:  cpu time      2.2288: real time      2.2303
     EDDAV:  cpu time      1.0624: real time      1.0648
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3108: real time      0.3109
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      3.7878: real time      3.7922

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.3272798E-06  (-0.7672469E-09)
 number of electron     133.0000014 magnetization       1.1274243
 augmentation part       38.4803492 magnetization       0.5819241

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005853 electrons x Angstroem
 Tr[quadrupol]      -643.317009

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.134836 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11992E-04    rms(broyden)= 0.11990E-04
  rms(prec ) = 0.15790E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2954
  7.5636  2.8814  2.5107  1.9358  1.3397  1.3397  0.9337  0.9337  0.8661  0.1836
  0.6731  0.5855  0.5855  0.4677  0.3114  0.4140  0.3950  0.3384  0.3530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70446380
  Ewald energy   TEWEN  =     28518.40617887
  -Hartree energ DENC   =    -38433.91230328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66901385
  PAW double counting   =     11451.17130117   -11146.64046073
  entropy T*S    EENTRO =        -0.02410509
  eigenvalues    EBANDS =      -484.68688745
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73683952 eV

  energy without entropy =      -84.71273442  energy(sigma->0) =      -84.72478697


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




--------------------------------------- Iteration      3(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0882: real time      0.0883
    SETDIJ:  cpu time      2.1890: real time      2.1908
     EDDAV:  cpu time      1.0781: real time      1.0784
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2789: real time      0.2790
    MIXING:  cpu time      0.0923: real time      0.0923
    --------------------------------------------
      LOOP:  cpu time      3.7272: real time      3.7294

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.2391826E-06  (-0.6081924E-09)
 number of electron     133.0000014 magnetization       1.1274449
 augmentation part       38.4803496 magnetization       0.5819367

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005853 electrons x Angstroem
 Tr[quadrupol]      -643.316766

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.134828 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13201E-04    rms(broyden)= 0.13200E-04
  rms(prec ) = 0.20520E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3194
  7.8442  3.3084  2.5316  1.8317  1.8317  1.1247  1.1247  1.0138  0.7644  0.7644
  0.1836  0.6241  0.6241  0.5440  0.4611  0.3114  0.4126  0.3981  0.3385  0.3509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70445593
  Ewald energy   TEWEN  =     28518.40617887
  -Hartree energ DENC   =    -38433.91150232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66903018
  PAW double counting   =     11451.17030495   -11146.63947159
  entropy T*S    EENTRO =        -0.02410529
  eigenvalues    EBANDS =      -484.68768985
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73683976 eV

  energy without entropy =      -84.71273447  energy(sigma->0) =      -84.72478711


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




--------------------------------------- Iteration      3(  22)  ---------------------------------------


    POTLOK:  cpu time      0.1094: real time      0.1095
    SETDIJ:  cpu time      2.1632: real time      2.1640
     EDDAV:  cpu time      1.0443: real time      1.0447
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2783: real time      0.2783
    MIXING:  cpu time      0.0945: real time      0.0945
    --------------------------------------------
      LOOP:  cpu time      3.6903: real time      3.6916

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1134249E-06  (-0.2027065E-09)
 number of electron     133.0000014 magnetization       1.1274561
 augmentation part       38.4803493 magnetization       0.5819461

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005857 electrons x Angstroem
 Tr[quadrupol]      -643.316618

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.134922 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12619E-04    rms(broyden)= 0.12618E-04
  rms(prec ) = 0.20842E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3420
  7.9227  3.9755  2.5443  2.0018  1.8221  1.2264  1.2264  1.0185  0.8214  0.8214
  0.1836  0.6546  0.6546  0.5679  0.4869  0.3114  0.4482  0.3980  0.4073  0.3385
  0.3507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70455010
  Ewald energy   TEWEN  =     28518.40617887
  -Hartree energ DENC   =    -38433.91093575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66903471
  PAW double counting   =     11451.16952376   -11146.63869192
  entropy T*S    EENTRO =        -0.02410527
  eigenvalues    EBANDS =      -484.68835373
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73683987 eV

  energy without entropy =      -84.71273460  energy(sigma->0) =      -84.72478723


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




--------------------------------------- Iteration      3(  23)  ---------------------------------------


    POTLOK:  cpu time      0.1208: real time      0.1209
    SETDIJ:  cpu time      2.1559: real time      2.1564
     EDDAV:  cpu time      1.0435: real time      1.0438
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.3208: real time      3.3216

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.7381459E-07  (-0.9088970E-10)
 number of electron     133.0000014 magnetization       1.1274561
 augmentation part       38.4803493 magnetization       0.5819461

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005868 electrons x Angstroem
 Tr[quadrupol]      -643.316518

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.135183 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70481061
  Ewald energy   TEWEN  =     28518.40617887
  -Hartree energ DENC   =    -38433.91061058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66903835
  PAW double counting   =     11451.16868195   -11146.63785051
  entropy T*S    EENTRO =        -0.02410526
  eigenvalues    EBANDS =      -484.68894273
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73683994 eV

  energy without entropy =      -84.71273468  energy(sigma->0) =      -84.72478731


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.5589       2 -73.5757       3 -73.5753       4 -73.5878       5 -73.9498
       6 -73.7869       7 -73.9370       8 -73.9523       9 -74.4445      10 -73.4784
      11 -73.5100      12 -73.4525      13 -76.5344      14 -76.9206      15 -39.8031
 
 
 
 E-fermi :   0.2321     XC(G=0):  -5.8428     alpha+bet : -5.8272

 val. band max:        0.2320165862   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2421080259   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0100914396
 Fermi energy:         0.2321177649

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.8578      1.00000
      2     -16.2787      1.00000
      3      -9.0187      1.00000
      4      -8.1595      1.00000
      5      -7.3823      1.00000
      6      -6.9032      1.00000
      7      -6.4442      1.00000
      8      -6.4087      1.00000
      9      -6.4013      1.00000
     10      -6.2288      1.00000
     11      -6.1798      1.00000
     12      -6.1764      1.00000
     13      -5.9877      1.00000
     14      -5.7645      1.00000
     15      -5.7457      1.00000
     16      -5.7148      1.00000
     17      -5.6760      1.00000
     18      -5.5616      1.00000
     19      -5.5197      1.00000
     20      -5.3500      1.00000
     21      -4.2212      1.00000
     22      -4.0015      1.00000
     23      -3.9700      1.00000
     24      -3.8014      1.00000
     25      -3.7858      1.00000
     26      -3.7505      1.00000
     27      -3.5955      1.00000
     28      -3.4662      1.00000
     29      -3.4645      1.00000
     30      -3.1551      1.00000
     31      -3.1437      1.00000
     32      -3.0369      1.00000
     33      -3.0322      1.00000
     34      -2.9513      1.00000
     35      -2.7342      1.00000
     36      -2.7101      1.00000
     37      -2.6693      1.00000
     38      -2.5180      1.00000
     39      -2.2284      1.00000
     40      -2.0973      1.00000
     41      -1.9872      1.00000
     42      -1.4978      1.00000
     43      -1.3515      1.00000
     44      -1.2574      1.00000
     45      -1.2554      1.00000
     46      -1.2142      1.00000
     47      -1.2064      1.00000
     48      -1.1757      1.00000
     49      -1.0145      1.00000
     50      -0.8591      1.00000
     51      -0.6202      1.00000
     52      -0.5452      1.00000
     53      -0.3937      1.00000
     54      -0.2091      1.00000
     55      -0.1834      1.00000
     56      -0.0982      1.00000
     57      -0.0327      1.00000
     58      -0.0269      1.00000
     59       0.0356      1.00000
     60       0.0693      1.00000
     61       0.2106      0.72847
     62       0.2320      0.50114
     63       0.2421      0.38875
     64       0.4083      0.00000
     65       0.4170      0.00000
     66       0.4950      0.00000
     67       0.5574      0.00000
     68       0.5593      0.00000
     69       0.5618      0.00000
     70       0.6239      0.00000
     71       1.1542      0.00000
     72       1.2333      0.00000
     73       1.3545      0.00000
     74       1.6475      0.00000
     75       2.7365      0.00000
     76       2.8762      0.00000
     77       2.9321      0.00000
     78       2.9625      0.00000
     79       2.9705      0.00000
     80       3.0065      0.00000
     81       4.4819      0.00000
     82       5.4181      0.00000
     83       5.8459      0.00000
     84       5.9816      0.00000
     85       6.0480      0.00000
     86       6.1326      0.00000
     87       6.2318      0.00000
     88       6.2962      0.00000
     89       6.5109      0.00000
     90       6.5841      0.00000
     91       6.9973      0.00000
     92       7.0559      0.00000
     93       7.8361      0.00000
     94       7.9923      0.00000
     95       8.6978      0.00000
     96       9.3663      0.00000
     97       9.6628      0.00000
     98       9.9794      0.00000
     99      10.0927      0.00000
    100      10.5255      0.00000
    101      10.7917      0.00000
    102      10.9108      0.00000
    103      11.0419      0.00000
    104      11.2436      0.00000
    105      11.3031      0.00000
    106      11.3145      0.00000
    107      11.3913      0.00000
    108      11.7025      0.00000
    109      11.8179      0.00000
    110      11.9920      0.00000
    111      12.1687      0.00000
    112      12.2501      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.8569      1.00000
      2     -16.2815      1.00000
      3      -8.1801      1.00000
      4      -7.1922      1.00000
      5      -7.1434      1.00000
      6      -6.1836      1.00000
      7      -5.9156      1.00000
      8      -5.7965      1.00000
      9      -5.6477      1.00000
     10      -5.5364      1.00000
     11      -5.4498      1.00000
     12      -5.3387      1.00000
     13      -5.3001      1.00000
     14      -5.1622      1.00000
     15      -5.1008      1.00000
     16      -4.8599      1.00000
     17      -4.8371      1.00000
     18      -4.6166      1.00000
     19      -4.5445      1.00000
     20      -4.4475      1.00000
     21      -4.4191      1.00000
     22      -4.1132      1.00000
     23      -4.0774      1.00000
     24      -4.0157      1.00000
     25      -3.9797      1.00000
     26      -3.8994      1.00000
     27      -3.8483      1.00000
     28      -3.6175      1.00000
     29      -3.5394      1.00000
     30      -3.4202      1.00000
     31      -3.2744      1.00000
     32      -3.2138      1.00000
     33      -3.1753      1.00000
     34      -3.1186      1.00000
     35      -3.0275      1.00000
     36      -2.9449      1.00000
     37      -2.8867      1.00000
     38      -2.8527      1.00000
     39      -2.7863      1.00000
     40      -2.7531      1.00000
     41      -2.7252      1.00000
     42      -2.6208      1.00000
     43      -2.4848      1.00000
     44      -2.4436      1.00000
     45      -2.3698      1.00000
     46      -2.0735      1.00000
     47      -1.9952      1.00000
     48      -1.9823      1.00000
     49      -1.8976      1.00000
     50      -1.7076      1.00000
     51      -1.6771      1.00000
     52      -1.5752      1.00000
     53      -1.5681      1.00000
     54      -1.4654      1.00000
     55      -1.4190      1.00000
     56      -1.3019      1.00000
     57      -1.2818      1.00000
     58      -1.1569      1.00000
     59      -0.9912      1.00000
     60      -0.8458      1.00000
     61      -0.7411      1.00000
     62      -0.6680      1.00000
     63      -0.6056      1.00000
     64      -0.4299      1.00000
     65      -0.3126      1.00000
     66      -0.0490      1.00000
     67      -0.0165      1.00000
     68       0.1259      0.99867
     69       0.2079      0.75347
     70       0.2793      0.09104
     71       0.6622      0.00000
     72       1.6193      0.00000
     73       2.1737      0.00000
     74       2.2385      0.00000
     75       2.2762      0.00000
     76       3.0527      0.00000
     77       3.1390      0.00000
     78       4.4221      0.00000
     79       4.7776      0.00000
     80       4.9746      0.00000
     81       4.9964      0.00000
     82       5.7452      0.00000
     83       6.2734      0.00000
     84       7.0523      0.00000
     85       7.4157      0.00000
     86       7.5498      0.00000
     87       7.6222      0.00000
     88       7.6475      0.00000
     89       7.7225      0.00000
     90       8.1180      0.00000
     91       8.1633      0.00000
     92       8.2094      0.00000
     93       8.3563      0.00000
     94       8.8734      0.00000
     95       9.0913      0.00000
     96       9.5907      0.00000
     97       9.6538      0.00000
     98       9.6928      0.00000
     99       9.7750      0.00000
    100      10.0038      0.00000
    101      10.1201      0.00000
    102      10.1808      0.00000
    103      10.5527      0.00000
    104      10.7653      0.00000
    105      10.9649      0.00000
    106      11.1859      0.00000
    107      11.6185      0.00000
    108      11.6672      0.00000
    109      11.9146      0.00000
    110      12.2476      0.00000
    111      12.4778      0.00000
    112      12.6233      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.8562      1.00000
      2     -16.2877      1.00000
      3      -8.1576      1.00000
      4      -7.1800      1.00000
      5      -7.1413      1.00000
      6      -6.1305      1.00000
      7      -5.9180      1.00000
      8      -5.8520      1.00000
      9      -5.5614      1.00000
     10      -5.4958      1.00000
     11      -5.4421      1.00000
     12      -5.3353      1.00000
     13      -5.3324      1.00000
     14      -5.1725      1.00000
     15      -5.1242      1.00000
     16      -4.8587      1.00000
     17      -4.8382      1.00000
     18      -4.6005      1.00000
     19      -4.5451      1.00000
     20      -4.4554      1.00000
     21      -4.4284      1.00000
     22      -4.1383      1.00000
     23      -4.0561      1.00000
     24      -4.0244      1.00000
     25      -3.9697      1.00000
     26      -3.9474      1.00000
     27      -3.8493      1.00000
     28      -3.6646      1.00000
     29      -3.5374      1.00000
     30      -3.4508      1.00000
     31      -3.2911      1.00000
     32      -3.2249      1.00000
     33      -3.2071      1.00000
     34      -3.1503      1.00000
     35      -3.0370      1.00000
     36      -2.8912      1.00000
     37      -2.8575      1.00000
     38      -2.8056      1.00000
     39      -2.7829      1.00000
     40      -2.7595      1.00000
     41      -2.7338      1.00000
     42      -2.6083      1.00000
     43      -2.5107      1.00000
     44      -2.4346      1.00000
     45      -2.3480      1.00000
     46      -2.0154      1.00000
     47      -1.9949      1.00000
     48      -1.9394      1.00000
     49      -1.8304      1.00000
     50      -1.7834      1.00000
     51      -1.6620      1.00000
     52      -1.5778      1.00000
     53      -1.5578      1.00000
     54      -1.4757      1.00000
     55      -1.4532      1.00000
     56      -1.4004      1.00000
     57      -1.2942      1.00000
     58      -1.1644      1.00000
     59      -1.1179      1.00000
     60      -0.7275      1.00000
     61      -0.7148      1.00000
     62      -0.6637      1.00000
     63      -0.6057      1.00000
     64      -0.4743      1.00000
     65      -0.3003      1.00000
     66      -0.0626      1.00000
     67      -0.0037      1.00000
     68       0.1037      0.99986
     69       0.1846      0.91047
     70       0.3000      0.02746
     71       0.6316      0.00000
     72       1.6503      0.00000
     73       2.2114      0.00000
     74       2.2586      0.00000
     75       2.2879      0.00000
     76       3.0960      0.00000
     77       3.1400      0.00000
     78       4.2086      0.00000
     79       4.7471      0.00000
     80       4.9061      0.00000
     81       5.0599      0.00000
     82       5.7807      0.00000
     83       6.3810      0.00000
     84       6.8631      0.00000
     85       7.4305      0.00000
     86       7.5955      0.00000
     87       7.6392      0.00000
     88       7.6794      0.00000
     89       7.7227      0.00000
     90       8.0155      0.00000
     91       8.1326      0.00000
     92       8.1993      0.00000
     93       8.4791      0.00000
     94       8.8133      0.00000
     95       9.1812      0.00000
     96       9.5532      0.00000
     97       9.6412      0.00000
     98       9.6727      0.00000
     99       9.7677      0.00000
    100       9.9965      0.00000
    101      10.0860      0.00000
    102      10.3435      0.00000
    103      10.5498      0.00000
    104      10.7762      0.00000
    105      11.0214      0.00000
    106      11.3200      0.00000
    107      11.5133      0.00000
    108      11.7873      0.00000
    109      11.9345      0.00000
    110      12.2842      0.00000
    111      12.5791      0.00000
    112      12.6586      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.8566      1.00000
      2     -16.2840      1.00000
      3      -8.1738      1.00000
      4      -7.1748      1.00000
      5      -7.1479      1.00000
      6      -6.1417      1.00000
      7      -5.8923      1.00000
      8      -5.8710      1.00000
      9      -5.6180      1.00000
     10      -5.5149      1.00000
     11      -5.4234      1.00000
     12      -5.3333      1.00000
     13      -5.2976      1.00000
     14      -5.1462      1.00000
     15      -5.1048      1.00000
     16      -4.8589      1.00000
     17      -4.8361      1.00000
     18      -4.6242      1.00000
     19      -4.5552      1.00000
     20      -4.4590      1.00000
     21      -4.4209      1.00000
     22      -4.1067      1.00000
     23      -4.0836      1.00000
     24      -4.0191      1.00000
     25      -3.9753      1.00000
     26      -3.9258      1.00000
     27      -3.8664      1.00000
     28      -3.6304      1.00000
     29      -3.5507      1.00000
     30      -3.4337      1.00000
     31      -3.2876      1.00000
     32      -3.2194      1.00000
     33      -3.1953      1.00000
     34      -3.1399      1.00000
     35      -3.0288      1.00000
     36      -2.8908      1.00000
     37      -2.8679      1.00000
     38      -2.8497      1.00000
     39      -2.7853      1.00000
     40      -2.7664      1.00000
     41      -2.7391      1.00000
     42      -2.6115      1.00000
     43      -2.5028      1.00000
     44      -2.4419      1.00000
     45      -2.3501      1.00000
     46      -2.0701      1.00000
     47      -1.9944      1.00000
     48      -1.9806      1.00000
     49      -1.8566      1.00000
     50      -1.7023      1.00000
     51      -1.6451      1.00000
     52      -1.5918      1.00000
     53      -1.5684      1.00000
     54      -1.4659      1.00000
     55      -1.4288      1.00000
     56      -1.3973      1.00000
     57      -1.2899      1.00000
     58      -1.1666      1.00000
     59      -1.0971      1.00000
     60      -0.7596      1.00000
     61      -0.7068      1.00000
     62      -0.6494      1.00000
     63      -0.6043      1.00000
     64      -0.4415      1.00000
     65      -0.3402      1.00000
     66      -0.0507      1.00000
     67       0.0006      1.00000
     68       0.1133      0.99961
     69       0.1998      0.81997
     70       0.2957      0.03606
     71       0.6174      0.00000
     72       1.6924      0.00000
     73       2.1666      0.00000
     74       2.2299      0.00000
     75       2.2830      0.00000
     76       3.0773      0.00000
     77       3.1465      0.00000
     78       4.3399      0.00000
     79       4.6770      0.00000
     80       4.9103      0.00000
     81       5.0911      0.00000
     82       5.6439      0.00000
     83       6.3571      0.00000
     84       6.9603      0.00000
     85       7.4928      0.00000
     86       7.5403      0.00000
     87       7.6004      0.00000
     88       7.6544      0.00000
     89       7.7466      0.00000
     90       8.0871      0.00000
     91       8.1587      0.00000
     92       8.1855      0.00000
     93       8.5274      0.00000
     94       8.9138      0.00000
     95       9.1560      0.00000
     96       9.5067      0.00000
     97       9.6425      0.00000
     98       9.7954      0.00000
     99       9.8336      0.00000
    100       9.9963      0.00000
    101      10.0688      0.00000
    102      10.3726      0.00000
    103      10.5273      0.00000
    104      10.8148      0.00000
    105      11.1164      0.00000
    106      11.3233      0.00000
    107      11.5608      0.00000
    108      11.6541      0.00000
    109      11.7414      0.00000
    110      12.2374      0.00000
    111      12.5208      0.00000
    112      12.6277      0.00000
 Fermi energy:         0.2321177649

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.8508      1.00000
      2     -16.2670      1.00000
      3      -9.0034      1.00000
      4      -8.1536      1.00000
      5      -7.3749      1.00000
      6      -6.8577      1.00000
      7      -6.3744      1.00000
      8      -6.3254      1.00000
      9      -6.3145      1.00000
     10      -6.1975      1.00000
     11      -6.1478      1.00000
     12      -6.1433      1.00000
     13      -5.9680      1.00000
     14      -5.7454      1.00000
     15      -5.7270      1.00000
     16      -5.6822      1.00000
     17      -5.6529      1.00000
     18      -5.5044      1.00000
     19      -5.4650      1.00000
     20      -5.3162      1.00000
     21      -4.2035      1.00000
     22      -3.9783      1.00000
     23      -3.9475      1.00000
     24      -3.7379      1.00000
     25      -3.7244      1.00000
     26      -3.6851      1.00000
     27      -3.5089      1.00000
     28      -3.3487      1.00000
     29      -3.3447      1.00000
     30      -3.1081      1.00000
     31      -3.0920      1.00000
     32      -3.0059      1.00000
     33      -3.0042      1.00000
     34      -2.9098      1.00000
     35      -2.6706      1.00000
     36      -2.6402      1.00000
     37      -2.6167      1.00000
     38      -2.4872      1.00000
     39      -2.1992      1.00000
     40      -2.0723      1.00000
     41      -1.9582      1.00000
     42      -1.4630      1.00000
     43      -1.2747      1.00000
     44      -1.2140      1.00000
     45      -1.1864      1.00000
     46      -1.1641      1.00000
     47      -1.1456      1.00000
     48      -1.1307      1.00000
     49      -0.9400      1.00000
     50      -0.8197      1.00000
     51      -0.5862      1.00000
     52      -0.5197      1.00000
     53      -0.3551      1.00000
     54      -0.1405      1.00000
     55      -0.1182      1.00000
     56      -0.0461      1.00000
     57       0.0163      1.00000
     58       0.0216      1.00000
     59       0.0971      0.99993
     60       0.1354      0.99690
     61       0.3590      0.00017
     62       0.3653      0.00008
     63       0.3751      0.00003
     64       0.4501      0.00000
     65       0.4514      0.00000
     66       0.5472      0.00000
     67       0.5973      0.00000
     68       0.6372      0.00000
     69       0.6422      0.00000
     70       0.6506      0.00000
     71       1.1704      0.00000
     72       1.2399      0.00000
     73       1.3632      0.00000
     74       1.6633      0.00000
     75       2.7727      0.00000
     76       2.9215      0.00000
     77       2.9835      0.00000
     78       2.9964      0.00000
     79       3.0018      0.00000
     80       3.0568      0.00000
     81       4.4885      0.00000
     82       5.4260      0.00000
     83       5.8496      0.00000
     84       6.0014      0.00000
     85       6.0774      0.00000
     86       6.1919      0.00000
     87       6.2638      0.00000
     88       6.3222      0.00000
     89       6.5314      0.00000
     90       6.6315      0.00000
     91       7.0398      0.00000
     92       7.1041      0.00000
     93       7.8599      0.00000
     94       8.0055      0.00000
     95       8.7218      0.00000
     96       9.3765      0.00000
     97       9.6753      0.00000
     98       9.9912      0.00000
     99      10.1112      0.00000
    100      10.5357      0.00000
    101      10.8088      0.00000
    102      10.9254      0.00000
    103      11.0539      0.00000
    104      11.2564      0.00000
    105      11.3109      0.00000
    106      11.3205      0.00000
    107      11.3999      0.00000
    108      11.7109      0.00000
    109      11.8248      0.00000
    110      11.9981      0.00000
    111      12.1773      0.00000
    112      12.2551      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.8499      1.00000
      2     -16.2698      1.00000
      3      -8.1745      1.00000
      4      -7.1724      1.00000
      5      -7.1213      1.00000
      6      -6.1724      1.00000
      7      -5.8956      1.00000
      8      -5.7756      1.00000
      9      -5.6214      1.00000
     10      -5.4834      1.00000
     11      -5.3969      1.00000
     12      -5.2940      1.00000
     13      -5.2624      1.00000
     14      -5.1156      1.00000
     15      -5.0574      1.00000
     16      -4.7750      1.00000
     17      -4.7386      1.00000
     18      -4.5580      1.00000
     19      -4.5020      1.00000
     20      -4.4148      1.00000
     21      -4.3815      1.00000
     22      -4.0824      1.00000
     23      -4.0065      1.00000
     24      -3.9530      1.00000
     25      -3.9249      1.00000
     26      -3.8433      1.00000
     27      -3.7844      1.00000
     28      -3.5728      1.00000
     29      -3.4850      1.00000
     30      -3.3891      1.00000
     31      -3.2375      1.00000
     32      -3.1655      1.00000
     33      -3.1486      1.00000
     34      -3.0741      1.00000
     35      -3.0012      1.00000
     36      -2.9045      1.00000
     37      -2.8459      1.00000
     38      -2.8218      1.00000
     39      -2.7489      1.00000
     40      -2.7162      1.00000
     41      -2.6970      1.00000
     42      -2.5729      1.00000
     43      -2.4392      1.00000
     44      -2.3756      1.00000
     45      -2.2905      1.00000
     46      -2.0230      1.00000
     47      -1.9021      1.00000
     48      -1.8751      1.00000
     49      -1.8534      1.00000
     50      -1.6614      1.00000
     51      -1.6432      1.00000
     52      -1.5482      1.00000
     53      -1.5057      1.00000
     54      -1.4298      1.00000
     55      -1.3652      1.00000
     56      -1.2588      1.00000
     57      -1.2419      1.00000
     58      -1.0980      1.00000
     59      -0.9287      1.00000
     60      -0.7963      1.00000
     61      -0.6810      1.00000
     62      -0.6202      1.00000
     63      -0.5229      1.00000
     64      -0.3768      1.00000
     65      -0.2559      1.00000
     66       0.0046      1.00000
     67       0.0420      1.00000
     68       0.1975      0.83620
     69       0.3310      0.00257
     70       0.3699      0.00005
     71       0.7102      0.00000
     72       1.6693      0.00000
     73       2.2269      0.00000
     74       2.3115      0.00000
     75       2.3379      0.00000
     76       3.0746      0.00000
     77       3.1755      0.00000
     78       4.4416      0.00000
     79       4.7975      0.00000
     80       5.0098      0.00000
     81       5.0281      0.00000
     82       5.7762      0.00000
     83       6.2819      0.00000
     84       7.0599      0.00000
     85       7.4212      0.00000
     86       7.5858      0.00000
     87       7.6516      0.00000
     88       7.6566      0.00000
     89       7.7365      0.00000
     90       8.1320      0.00000
     91       8.1861      0.00000
     92       8.2186      0.00000
     93       8.3787      0.00000
     94       8.9015      0.00000
     95       9.1048      0.00000
     96       9.6006      0.00000
     97       9.6693      0.00000
     98       9.7046      0.00000
     99       9.7935      0.00000
    100      10.0138      0.00000
    101      10.1297      0.00000
    102      10.1906      0.00000
    103      10.5617      0.00000
    104      10.7770      0.00000
    105      10.9738      0.00000
    106      11.1935      0.00000
    107      11.6290      0.00000
    108      11.6755      0.00000
    109      11.9246      0.00000
    110      12.2640      0.00000
    111      12.4959      0.00000
    112      12.6341      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.8492      1.00000
      2     -16.2760      1.00000
      3      -8.1520      1.00000
      4      -7.1609      1.00000
      5      -7.1197      1.00000
      6      -6.1186      1.00000
      7      -5.8968      1.00000
      8      -5.8350      1.00000
      9      -5.5272      1.00000
     10      -5.4572      1.00000
     11      -5.3845      1.00000
     12      -5.3000      1.00000
     13      -5.2873      1.00000
     14      -5.1297      1.00000
     15      -5.0789      1.00000
     16      -4.7718      1.00000
     17      -4.7337      1.00000
     18      -4.5469      1.00000
     19      -4.4987      1.00000
     20      -4.4194      1.00000
     21      -4.3901      1.00000
     22      -4.1121      1.00000
     23      -3.9916      1.00000
     24      -3.9552      1.00000
     25      -3.9244      1.00000
     26      -3.8854      1.00000
     27      -3.7825      1.00000
     28      -3.6216      1.00000
     29      -3.4902      1.00000
     30      -3.4034      1.00000
     31      -3.2665      1.00000
     32      -3.1916      1.00000
     33      -3.1568      1.00000
     34      -3.0974      1.00000
     35      -3.0080      1.00000
     36      -2.8485      1.00000
     37      -2.8219      1.00000
     38      -2.7697      1.00000
     39      -2.7486      1.00000
     40      -2.7290      1.00000
     41      -2.6991      1.00000
     42      -2.5656      1.00000
     43      -2.4678      1.00000
     44      -2.3687      1.00000
     45      -2.2724      1.00000
     46      -1.9328      1.00000
     47      -1.8874      1.00000
     48      -1.8620      1.00000
     49      -1.7986      1.00000
     50      -1.7442      1.00000
     51      -1.6084      1.00000
     52      -1.5549      1.00000
     53      -1.4972      1.00000
     54      -1.4353      1.00000
     55      -1.4198      1.00000
     56      -1.3502      1.00000
     57      -1.2450      1.00000
     58      -1.1090      1.00000
     59      -1.0594      1.00000
     60      -0.6703      1.00000
     61      -0.6308      1.00000
     62      -0.6130      1.00000
     63      -0.5580      1.00000
     64      -0.4180      1.00000
     65      -0.2397      1.00000
     66      -0.0152      1.00000
     67       0.0591      1.00000
     68       0.1712      0.95758
     69       0.3060      0.01835
     70       0.3850      0.00001
     71       0.6912      0.00000
     72       1.7005      0.00000
     73       2.2662      0.00000
     74       2.3273      0.00000
     75       2.3458      0.00000
     76       3.1259      0.00000
     77       3.1670      0.00000
     78       4.2229      0.00000
     79       4.7729      0.00000
     80       4.9420      0.00000
     81       5.0910      0.00000
     82       5.8079      0.00000
     83       6.3921      0.00000
     84       6.8711      0.00000
     85       7.4364      0.00000
     86       7.6023      0.00000
     87       7.6773      0.00000
     88       7.7119      0.00000
     89       7.7329      0.00000
     90       8.0254      0.00000
     91       8.1551      0.00000
     92       8.2183      0.00000
     93       8.5012      0.00000
     94       8.8395      0.00000
     95       9.1927      0.00000
     96       9.5622      0.00000
     97       9.6579      0.00000
     98       9.6877      0.00000
     99       9.7839      0.00000
    100      10.0044      0.00000
    101      10.0994      0.00000
    102      10.3505      0.00000
    103      10.5583      0.00000
    104      10.7883      0.00000
    105      11.0296      0.00000
    106      11.3251      0.00000
    107      11.5226      0.00000
    108      11.7989      0.00000
    109      11.9469      0.00000
    110      12.3008      0.00000
    111      12.5912      0.00000
    112      12.6699      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.8496      1.00000
      2     -16.2723      1.00000
      3      -8.1683      1.00000
      4      -7.1546      1.00000
      5      -7.1267      1.00000
      6      -6.1303      1.00000
      7      -5.8756      1.00000
      8      -5.8453      1.00000
      9      -5.5940      1.00000
     10      -5.4598      1.00000
     11      -5.3736      1.00000
     12      -5.2881      1.00000
     13      -5.2612      1.00000
     14      -5.1016      1.00000
     15      -5.0625      1.00000
     16      -4.7729      1.00000
     17      -4.7355      1.00000
     18      -4.5653      1.00000
     19      -4.5142      1.00000
     20      -4.4249      1.00000
     21      -4.3833      1.00000
     22      -4.0769      1.00000
     23      -4.0135      1.00000
     24      -3.9468      1.00000
     25      -3.9350      1.00000
     26      -3.8676      1.00000
     27      -3.7996      1.00000
     28      -3.5892      1.00000
     29      -3.4990      1.00000
     30      -3.3895      1.00000
     31      -3.2592      1.00000
     32      -3.1845      1.00000
     33      -3.1514      1.00000
     34      -3.0871      1.00000
     35      -3.0015      1.00000
     36      -2.8494      1.00000
     37      -2.8331      1.00000
     38      -2.8181      1.00000
     39      -2.7481      1.00000
     40      -2.7314      1.00000
     41      -2.7066      1.00000
     42      -2.5658      1.00000
     43      -2.4590      1.00000
     44      -2.3736      1.00000
     45      -2.2753      1.00000
     46      -2.0171      1.00000
     47      -1.8995      1.00000
     48      -1.8669      1.00000
     49      -1.8227      1.00000
     50      -1.6558      1.00000
     51      -1.6014      1.00000
     52      -1.5414      1.00000
     53      -1.5279      1.00000
     54      -1.4311      1.00000
     55      -1.3743      1.00000
     56      -1.3646      1.00000
     57      -1.2395      1.00000
     58      -1.1095      1.00000
     59      -1.0400      1.00000
     60      -0.7017      1.00000
     61      -0.6453      1.00000
     62      -0.5943      1.00000
     63      -0.5447      1.00000
     64      -0.3791      1.00000
     65      -0.2798      1.00000
     66      -0.0000      1.00000
     67       0.0605      1.00000
     68       0.1810      0.92606
     69       0.3188      0.00710
     70       0.3851      0.00001
     71       0.6708      0.00000
     72       1.7432      0.00000
     73       2.2093      0.00000
     74       2.3102      0.00000
     75       2.3433      0.00000
     76       3.1029      0.00000
     77       3.1779      0.00000
     78       4.3574      0.00000
     79       4.7035      0.00000
     80       4.9387      0.00000
     81       5.1197      0.00000
     82       5.6769      0.00000
     83       6.3700      0.00000
     84       6.9682      0.00000
     85       7.5008      0.00000
     86       7.5462      0.00000
     87       7.6366      0.00000
     88       7.6837      0.00000
     89       7.7589      0.00000
     90       8.0972      0.00000
     91       8.1788      0.00000
     92       8.2079      0.00000
     93       8.5508      0.00000
     94       8.9416      0.00000
     95       9.1607      0.00000
     96       9.5222      0.00000
     97       9.6615      0.00000
     98       9.8084      0.00000
     99       9.8457      0.00000
    100      10.0120      0.00000
    101      10.0763      0.00000
    102      10.3784      0.00000
    103      10.5361      0.00000
    104      10.8265      0.00000
    105      11.1248      0.00000
    106      11.3308      0.00000
    107      11.5671      0.00000
    108      11.6642      0.00000
    109      11.7525      0.00000
    110      12.2548      0.00000
    111      12.5374      0.00000
    112      12.6408      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
 -6.626   0.004  -0.002  -0.007  -0.001  -6.725   0.003  -0.002
  0.004  -6.448   0.003  -0.004  -0.012   0.003  -6.552   0.003
 -0.002   0.003  -6.433   0.005  -0.002  -0.002   0.003  -6.538
 -0.007  -0.004   0.005  -6.450   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.625  -0.001  -0.012  -0.002
 -6.725   0.003  -0.002  -0.007  -0.001  -6.808   0.003  -0.002
  0.003  -6.552   0.003  -0.003  -0.012   0.003  -6.640   0.003
 -0.002   0.003  -6.538   0.005  -0.002  -0.002   0.003  -6.626
 -0.007  -0.003   0.005  -6.554   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.724  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.003  -0.086
 -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   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.607   0.004   0.003  -0.006   0.001  -6.706   0.004   0.003
  0.004  -6.433   0.003  -0.001  -0.011   0.004  -6.537   0.003
  0.003   0.003  -6.411   0.005   0.001   0.003   0.003  -6.516
 -0.006  -0.001   0.005  -6.433   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.608   0.001  -0.011   0.001
 -6.706   0.004   0.003  -0.006   0.001  -6.790   0.004   0.003
  0.004  -6.537   0.003  -0.001  -0.011   0.004  -6.625   0.003
  0.003   0.003  -6.516   0.005   0.001   0.003   0.003  -6.605
 -0.006  -0.001   0.005  -6.537   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.707   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.058
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -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   0.006   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
  2.540   0.008  -0.045  -0.187  -0.004  -1.706  -0.006   0.030   0.010   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.615   0.078  -0.073  -0.202  -0.004  -2.681  -0.050   0.049   0.032   0.030  -0.011  -0.278  -0.006  -0.001   0.021
 -0.045   0.078   4.489   0.113  -0.027   0.032  -0.051  -2.937  -0.073   0.019   1.051  -0.175  -0.002  -0.375  -0.002   0.000
 -0.187  -0.073   0.113   4.569   0.004   0.024   0.049  -0.071  -2.650  -0.001   0.040  -0.018  -0.001  -0.005  -0.279  -0.000
 -0.004  -0.202  -0.027   0.004   2.546   0.003   0.021   0.018  -0.003  -1.710  -0.003   0.000  -0.059  -0.003   0.001   0.003
 -1.706  -0.004   0.032   0.024   0.003   2.463   0.003  -0.021   0.105  -0.003   0.002   0.001  -0.001  -0.002   0.055   0.000
 -0.006  -2.681  -0.051   0.049   0.021   0.003   2.631   0.033  -0.034   0.099  -0.016   0.004   0.265   0.004   0.001  -0.019
  0.030  -0.050  -2.937  -0.071   0.018  -0.021   0.033   3.165   0.047  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.010   0.049  -0.073  -2.650  -0.003   0.105  -0.034   0.047   2.610   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.032   0.019  -0.001  -1.710  -0.003   0.099  -0.012   0.001   2.465   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.030   1.051   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.414  -0.501  -0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.018   0.000   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.001   0.265   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.375  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.279   0.001   0.055   0.001   0.001   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   0.000  -0.000   0.003   0.000  -0.019  -0.000   0.000  -0.003   0.000  -0.000  -0.014  -0.000   0.000   0.001
 -0.000   0.000   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.023   0.139   0.026   0.058  -0.115  -0.014  -0.085  -0.015  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.023   0.068   0.011   0.033   0.014  -0.015  -0.038  -0.007  -0.021  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.139   0.011   0.190   0.005   0.089  -0.093  -0.007  -0.111  -0.003  -0.060   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.033   0.005   0.088   0.008  -0.017  -0.021  -0.003  -0.051  -0.006  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.058   0.014   0.089   0.008   0.118  -0.040  -0.008  -0.055  -0.005  -0.071   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.115  -0.015  -0.093  -0.017  -0.040   0.067   0.009   0.056   0.009   0.027  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.014  -0.038  -0.007  -0.021  -0.008   0.009   0.016   0.004   0.013   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.085  -0.007  -0.111  -0.003  -0.055   0.056   0.004   0.059   0.002   0.036  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.021  -0.003  -0.051  -0.005   0.009   0.013   0.002   0.025   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.060  -0.006  -0.071   0.027   0.005   0.036   0.003   0.037  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.020  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   0.001  -0.003   0.002   0.000   0.003  -0.001   0.002  -0.001   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)        -0.024         0.021
    CHARGE:  cpu time      0.3728: real time      0.3729
    FORLOC:  cpu time      0.0140: real time      0.0140
    FORNL :  cpu time      1.8878: real time      1.8881
    STRESS:  cpu time      3.2067: real time      3.2072
    FORCOR:  cpu time      0.0589: real time      0.0589
    FORHAR:  cpu time      0.0091: real time      0.0091
    MIXING:  cpu time      0.1195: real time      0.1195
    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   289.56963   289.56963   289.56963
  Ewald   35311.37250 35298.17376-42091.15553   128.97224   101.20029    99.38982
  Hartree 37499.63127 37514.23670-36579.95773    77.59291    52.66578    47.86205
  E(xc)    -592.03206  -592.18664  -598.13206     0.17667     0.19953     0.21002
  Local  -75128.85065-75138.58528 76226.87638  -192.99296  -142.44214  -134.72472
  n-local    -3.24144    -2.03425    -3.83891     3.99952     1.42206     1.39390
  augment   629.27145   629.17424   672.95860    -2.50199    -1.13104    -1.49089
  Kinetic  1974.67651  1981.89036  2093.51695   -15.73496   -11.86667   -12.76126
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.60279   -19.76148     9.83734    -0.48856     0.04781    -0.12108
  in kB     -57.48867   -57.95407    28.84976    -1.43278     0.14020    -0.35509
  external pressure =      -28.86 kB  Pullay stress =        0.00 kB


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

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.125E+00 0.363E-01 0.192E+04   -.140E+00 -.474E-01 -.192E+04   0.931E-02 0.590E-02 -.120E+01   0.409E-05 0.743E-06 -.793E-03
   -.663E-01 0.821E-01 0.192E+04   0.139E+00 -.877E-01 -.192E+04   -.570E-01 0.420E-02 -.110E+01   -.434E-05 0.267E-06 -.796E-03
   0.763E-01 -.111E+00 0.192E+04   -.363E-01 0.149E+00 -.192E+04   -.186E-01 -.309E-01 -.127E+01   -.352E-06 -.268E-05 -.789E-03
   -.969E-02 0.127E-02 0.192E+04   0.334E-01 -.130E-01 -.192E+04   -.367E-01 0.268E-02 -.208E+01   0.304E-06 0.213E-05 -.796E-03
   0.473E+00 0.244E+01 0.216E+03   -.481E+00 -.275E+01 -.215E+03   0.226E-01 0.271E+00 0.100E+01   -.828E-07 -.272E-04 -.139E-02
   0.487E+00 -.937E+00 0.216E+03   -.440E+00 0.910E+00 -.216E+03   -.599E-01 0.515E-01 0.105E+01   -.412E-06 -.214E-05 -.141E-02
   -.257E+01 -.719E+00 0.214E+03   0.287E+01 0.930E+00 -.214E+03   -.254E+00 -.241E+00 0.101E+01   0.220E-04 0.148E-04 -.139E-02
   0.339E+01 -.754E+00 0.216E+03   -.360E+01 0.892E+00 -.215E+03   0.158E+00 -.111E+00 0.996E+00   -.217E-04 0.144E-04 -.139E-02
   0.141E+02 0.127E+02 -.133E+04   -.141E+02 -.126E+02 0.134E+04   -.238E-01 -.532E-01 -.110E+01   -.487E-05 -.434E-05 -.687E-03
   -.125E+02 0.447E+01 -.145E+04   0.124E+02 -.455E+01 0.145E+04   0.772E-01 0.833E-01 0.367E+00   0.189E-05 0.358E-05 -.713E-03
   -.781E+01 -.171E+02 -.145E+04   0.774E+01 0.173E+02 0.145E+04   0.597E-01 -.173E+00 0.117E+01   0.608E-05 0.600E-06 -.702E-03
   0.584E+01 -.105E+01 -.146E+04   -.580E+01 0.107E+01 0.146E+04   -.424E-01 -.941E-02 0.777E+00   -.350E-05 -.122E-05 -.708E-03
   0.123E+03 0.144E+03 -.128E+04   -.147E+03 -.172E+03 0.128E+04   0.238E+02 0.277E+02 -.696E+01   -.249E-04 -.210E-04 0.484E-04
   -.714E+02 -.159E+03 -.134E+04   0.538E+02 0.200E+03 0.136E+04   0.175E+02 -.410E+02 -.153E+02   0.241E-04 0.599E-04 0.205E-03
   -.869E+02 0.267E+02 -.218E+03   0.942E+02 -.300E+02 0.218E+03   -.740E+01 0.326E+01 -.288E+00   0.157E-04 -.334E-05 0.353E-04
 -----------------------------------------------------------------------------------------------
   -.337E+02 0.103E+02 0.229E+02   -.426E-13 -.107E-13 -.568E-13   0.337E+02 -.103E+02 -.229E+02   0.141E-04 0.346E-04 -.113E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.005540     -0.005244     -1.021389
      4.15779      0.80017      8.00000         0.015441     -0.001386     -0.937142
      2.77186      3.20067      8.00000         0.021502      0.006755     -1.057431
      5.54372      3.20067      8.00000        -0.012934     -0.009078     -1.482933
      5.54372      1.60033     10.26321         0.015133     -0.040365      1.199256
      2.77186      1.60033     10.26321        -0.012778      0.025044      1.008113
      6.92965      4.00083     10.26321         0.042643     -0.030286      1.175414
      4.15779      4.00083     10.26321        -0.057698      0.026906      1.120572
      5.49663      0.00501     12.75446        -0.014080     -0.005297      0.019178
      5.49948      4.80010     12.66157        -0.005156      0.003288      0.000173
      6.88143      2.40146     12.67682        -0.002838      0.002852      0.002669
      4.11424      2.40399     12.66516        -0.002457      0.006568      0.000120
      8.22864      4.71278     14.77660         0.189379      0.144691      0.050155
      0.71539      0.92010     15.39450        -0.137325     -0.066139     -0.052718
      1.61167      0.50627     15.41902        -0.033290     -0.058309     -0.024037
 -----------------------------------------------------------------------------------
    total drift:                               -0.000620      0.000305     -0.000526


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73683994 eV

  energy  without entropy=      -84.71273468  energy(sigma->0) =      -84.72478731
 d Force = 0.8156358E-04[-0.568E-02, 0.584E-02]  d Energy = 0.4354525E-04 0.380E-04
 d Force = 0.4393001E+01[ 0.440E+01, 0.439E+01]  d Ewald  = 0.4393673E+01-0.673E-03
 


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


    POTLOK:  cpu time      2.3469: real time      2.3475


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


 Finite differences progress:
  Degree of freedom:   1/  9
  Displacement:        2/  2
  Total:               2/ 18
      MLFF:  cpu time      0.0007: real time      0.0016
    WAVPRE:  cpu time      0.2914: real time      0.2915
    FEWALD:  cpu time      0.0087: real time      0.0087
    ORTHCH:  cpu time      0.2916: real time      0.2917
     LOOP+:  cpu time    100.4212: real time    100.4705


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




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


    POTLOK:  cpu time      0.1111: real time      0.1112
    SETDIJ:  cpu time      2.2016: real time      2.2022
     EDDAV:  cpu time      1.2754: real time      1.2757
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2941: real time      0.2942
    MIXING:  cpu time      0.0675: real time      0.0676
    --------------------------------------------
      LOOP:  cpu time      3.9504: real time      3.9515

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.7103845E-03  (-0.2222993E+00)
 number of electron     133.0000014 magnetization       1.1272008
 augmentation part       38.4898529 magnetization       0.5828373

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005881 electrons x Angstroem
 Tr[quadrupol]      -643.294549

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.135474 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47513E-01    rms(broyden)= 0.47129E-01
  rms(prec ) = 0.48779E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70510225
  Ewald energy   TEWEN  =     28523.23537976
  -Hartree energ DENC   =    -38437.70097168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71689715
  PAW double counting   =     11451.16825263   -11146.63741939
  entropy T*S    EENTRO =        -0.02414395
  eigenvalues    EBANDS =      -485.77518561
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73612948 eV

  energy without entropy =      -84.71198554  energy(sigma->0) =      -84.72405751


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




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


    POTLOK:  cpu time      0.0930: real time      0.0932
    SETDIJ:  cpu time      2.2138: real time      2.2143
     EDDAV:  cpu time      1.3230: real time      1.3233
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2903: real time      0.2904
    MIXING:  cpu time      0.0682: real time      0.0682
    --------------------------------------------
      LOOP:  cpu time      3.9890: real time      3.9901

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.7522267E-03  (-0.2708242E-02)
 number of electron     133.0000014 magnetization       1.1259587
 augmentation part       38.4896045 magnetization       0.5859865

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009410 electrons x Angstroem
 Tr[quadrupol]      -643.317357

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.216776 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26848E-01    rms(broyden)= 0.26800E-01
  rms(prec ) = 0.28160E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0277
  1.0277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78639440
  Ewald energy   TEWEN  =     28523.23537976
  -Hartree energ DENC   =    -38438.52739891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.73575563
  PAW double counting   =     11454.16024824   -11149.63030205
  entropy T*S    EENTRO =        -0.02423103
  eigenvalues    EBANDS =      -485.04868711
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73688171 eV

  energy without entropy =      -84.71265068  energy(sigma->0) =      -84.72476619


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




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


    POTLOK:  cpu time      0.1036: real time      0.1037
    SETDIJ:  cpu time      2.2084: real time      2.2089
     EDDAV:  cpu time      1.3440: real time      1.3442
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2683: real time      0.2684
    MIXING:  cpu time      0.0688: real time      0.0688
    --------------------------------------------
      LOOP:  cpu time      3.9938: real time      3.9948

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.3677458E-03  (-0.5058799E-03)
 number of electron     133.0000014 magnetization       1.1252852
 augmentation part       38.4852235 magnetization       0.5835995

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005131 electrons x Angstroem
 Tr[quadrupol]      -643.334674

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction          0.118196 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25487E-01    rms(broyden)= 0.25485E-01
  rms(prec ) = 0.32118E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8372
  1.2707  0.4038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.68782527
  Ewald energy   TEWEN  =     28523.23537976
  -Hartree energ DENC   =    -38439.18726002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.74307294
  PAW double counting   =     11455.93197575   -11151.39962980
  entropy T*S    EENTRO =        -0.02378502
  eigenvalues    EBANDS =      -484.30078769
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73724946 eV

  energy without entropy =      -84.71346444  energy(sigma->0) =      -84.72535695


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




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


    POTLOK:  cpu time      0.0988: real time      0.0990
    SETDIJ:  cpu time      2.2038: real time      2.2050
     EDDAV:  cpu time      1.3509: real time      1.3512
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2700: real time      0.2700
    MIXING:  cpu time      0.0697: real time      0.0698
    --------------------------------------------
      LOOP:  cpu time      3.9938: real time      3.9955

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.5167657E-03  (-0.1052234E-02)
 number of electron     133.0000014 magnetization       1.1244915
 augmentation part       38.4862598 magnetization       0.5799963

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.016708 electrons x Angstroem
 Tr[quadrupol]      -643.340698

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000046 eV
 added-field ion interaction          0.384881 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26649E-01    rms(broyden)= 0.26646E-01
  rms(prec ) = 0.37799E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9645
  1.9983  0.6860  0.2093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.95446843
  Ewald energy   TEWEN  =     28523.23537976
  -Hartree energ DENC   =    -38439.12076387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.74462276
  PAW double counting   =     11456.53715815   -11152.00768849
  entropy T*S    EENTRO =        -0.02465870
  eigenvalues    EBANDS =      -484.63224363
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73776622 eV

  energy without entropy =      -84.71310752  energy(sigma->0) =      -84.72543687


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




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


    POTLOK:  cpu time      0.1005: real time      0.1006
    SETDIJ:  cpu time      2.2083: real time      2.2088
     EDDAV:  cpu time      1.3230: real time      1.3235
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2934: real time      0.2934
    MIXING:  cpu time      0.0702: real time      0.0703
    --------------------------------------------
      LOOP:  cpu time      3.9961: real time      3.9972

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.8719125E-03  (-0.5837365E-03)
 number of electron     133.0000014 magnetization       1.1238682
 augmentation part       38.4863857 magnetization       0.5834022

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008834 electrons x Angstroem
 Tr[quadrupol]      -643.345497

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.203492 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99199E-02    rms(broyden)= 0.99163E-02
  rms(prec ) = 0.12837E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8990
  2.2157  0.7378  0.4582  0.1842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77311268
  Ewald energy   TEWEN  =     28523.23537976
  -Hartree energ DENC   =    -38439.49799079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75251609
  PAW double counting   =     11457.73605165   -11153.21391088
  entropy T*S    EENTRO =        -0.02392451
  eigenvalues    EBANDS =      -484.07408768
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73689431 eV

  energy without entropy =      -84.71296980  energy(sigma->0) =      -84.72493206


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




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


    POTLOK:  cpu time      0.1106: real time      0.1109
    SETDIJ:  cpu time      2.2011: real time      2.2017
     EDDAV:  cpu time      1.3630: real time      1.3633
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2695: real time      0.2696
    MIXING:  cpu time      0.0714: real time      0.0714
    --------------------------------------------
      LOOP:  cpu time      4.0163: real time      4.0175

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.1369485E-03  (-0.5648323E-04)
 number of electron     133.0000014 magnetization       1.1233992
 augmentation part       38.4858153 magnetization       0.5820240

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011252 electrons x Angstroem
 Tr[quadrupol]      -643.353329

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000021 eV
 added-field ion interaction          0.259193 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39726E-02    rms(broyden)= 0.39722E-02
  rms(prec ) = 0.41587E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8651
  2.2779  0.7902  0.6911  0.1841  0.3825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.82880580
  Ewald energy   TEWEN  =     28523.23537976
  -Hartree energ DENC   =    -38439.61770066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75146056
  PAW double counting   =     11458.11709218   -11153.59545357
  entropy T*S    EENTRO =        -0.02412515
  eigenvalues    EBANDS =      -484.00817565
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73675736 eV

  energy without entropy =      -84.71263221  energy(sigma->0) =      -84.72469479


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




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


    POTLOK:  cpu time      0.0984: real time      0.0985
    SETDIJ:  cpu time      2.1977: real time      2.1983
     EDDAV:  cpu time      1.3431: real time      1.3435
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2707: real time      0.2708
    MIXING:  cpu time      0.0727: real time      0.0728
    --------------------------------------------
      LOOP:  cpu time      3.9834: real time      3.9845

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.1634900E-05  (-0.4675888E-05)
 number of electron     133.0000014 magnetization       1.1228688
 augmentation part       38.4860556 magnetization       0.5808691

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011589 electrons x Angstroem
 Tr[quadrupol]      -643.355087

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000022 eV
 added-field ion interaction          0.266966 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16669E-02    rms(broyden)= 0.16666E-02
  rms(prec ) = 0.17782E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8828
  2.2914  1.1105  0.7408  0.1837  0.5770  0.3937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.83657717
  Ewald energy   TEWEN  =     28523.23537976
  -Hartree energ DENC   =    -38439.62467573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75025843
  PAW double counting   =     11458.16227205   -11153.64054665
  entropy T*S    EENTRO =        -0.02413631
  eigenvalues    EBANDS =      -484.00784381
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73675573 eV

  energy without entropy =      -84.71261942  energy(sigma->0) =      -84.72468757


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




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


    POTLOK:  cpu time      0.1029: real time      0.1030
    SETDIJ:  cpu time      2.2033: real time      2.2041
     EDDAV:  cpu time      1.3478: real time      1.3482
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2786: real time      0.2788
    MIXING:  cpu time      0.0740: real time      0.0740
    --------------------------------------------
      LOOP:  cpu time      4.0073: real time      4.0087

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.1122512E-04  (-0.1049537E-05)
 number of electron     133.0000014 magnetization       1.1224386
 augmentation part       38.4864630 magnetization       0.5808416

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011985 electrons x Angstroem
 Tr[quadrupol]      -643.356906

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000024 eV
 added-field ion interaction          0.276084 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14222E-02    rms(broyden)= 0.14222E-02
  rms(prec ) = 0.16333E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8953
  2.3213  1.5520  0.7025  0.7025  0.1836  0.4025  0.4025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.84569422
  Ewald energy   TEWEN  =     28523.23537976
  -Hartree energ DENC   =    -38439.64867756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75015787
  PAW double counting   =     11458.20539812   -11153.68415276
  entropy T*S    EENTRO =        -0.02411413
  eigenvalues    EBANDS =      -483.99241183
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73676695 eV

  energy without entropy =      -84.71265282  energy(sigma->0) =      -84.72470989


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




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


    POTLOK:  cpu time      0.1034: real time      0.1036
    SETDIJ:  cpu time      2.1749: real time      2.1758
     EDDAV:  cpu time      1.3638: real time      1.3642
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2654: real time      0.2655
    MIXING:  cpu time      0.0737: real time      0.0738
    --------------------------------------------
      LOOP:  cpu time      3.9819: real time      3.9835

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.7256269E-05  (-0.3960530E-06)
 number of electron     133.0000014 magnetization       1.1219757
 augmentation part       38.4865712 magnetization       0.5800426

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012255 electrons x Angstroem
 Tr[quadrupol]      -643.358678

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000025 eV
 added-field ion interaction          0.282297 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10396E-02    rms(broyden)= 0.10396E-02
  rms(prec ) = 0.12557E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9407
  2.4629  1.7809  0.8984  0.8984  0.1837  0.5499  0.4094  0.3422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.85190595
  Ewald energy   TEWEN  =     28523.23537976
  -Hartree energ DENC   =    -38439.68718043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75053824
  PAW double counting   =     11458.26735124   -11153.74623805
  entropy T*S    EENTRO =        -0.02415200
  eigenvalues    EBANDS =      -483.96033828
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73677421 eV

  energy without entropy =      -84.71262221  energy(sigma->0) =      -84.72469821


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




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


    POTLOK:  cpu time      0.0994: real time      0.0995
    SETDIJ:  cpu time      2.1596: real time      2.1601
     EDDAV:  cpu time      1.3392: real time      1.3411
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3025: real time      0.3026
    MIXING:  cpu time      0.0772: real time      0.0773
    --------------------------------------------
      LOOP:  cpu time      3.9786: real time      3.9811

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.1051096E-04  (-0.1679227E-06)
 number of electron     133.0000014 magnetization       1.1217536
 augmentation part       38.4864765 magnetization       0.5802784

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012657 electrons x Angstroem
 Tr[quadrupol]      -643.361427

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000027 eV
 added-field ion interaction          0.291568 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57194E-03    rms(broyden)= 0.57193E-03
  rms(prec ) = 0.82203E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9067
  2.5237  1.8121  1.0965  0.8143  0.1837  0.5040  0.5040  0.4074  0.3149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.86117461
  Ewald energy   TEWEN  =     28523.23537976
  -Hartree energ DENC   =    -38439.74885981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75099125
  PAW double counting   =     11458.35677713   -11153.83546668
  entropy T*S    EENTRO =        -0.02412342
  eigenvalues    EBANDS =      -483.90861692
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73678472 eV

  energy without entropy =      -84.71266130  energy(sigma->0) =      -84.72472301


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




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


    POTLOK:  cpu time      0.1014: real time      0.1015
    SETDIJ:  cpu time      2.1908: real time      2.1928
     EDDAV:  cpu time      1.2522: real time      1.2535
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3014: real time      0.3014
    MIXING:  cpu time      0.0795: real time      0.0795
    --------------------------------------------
      LOOP:  cpu time      3.9260: real time      3.9295

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3303285E-05  (-0.6242847E-07)
 number of electron     133.0000014 magnetization       1.1214365
 augmentation part       38.4864677 magnetization       0.5797188

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012768 electrons x Angstroem
 Tr[quadrupol]      -643.362369

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000027 eV
 added-field ion interaction          0.294115 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33615E-03    rms(broyden)= 0.33615E-03
  rms(prec ) = 0.49014E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9176
  2.5695  2.0039  1.1035  0.8479  0.8479  0.1837  0.5400  0.4144  0.3637  0.3014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.86372159
  Ewald energy   TEWEN  =     28523.23537976
  -Hartree energ DENC   =    -38439.76824285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75109706
  PAW double counting   =     11458.37241520   -11153.85102273
  entropy T*S    EENTRO =        -0.02413302
  eigenvalues    EBANDS =      -483.89196239
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73678802 eV

  energy without entropy =      -84.71265500  energy(sigma->0) =      -84.72472151


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




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1055: real time      0.1056
    SETDIJ:  cpu time      2.2056: real time      2.2066
     EDDAV:  cpu time      1.1934: real time      1.1938
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2787: real time      0.2787
    MIXING:  cpu time      0.0903: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time      3.8741: real time      3.8756

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.6801609E-05  (-0.1394952E-07)
 number of electron     133.0000014 magnetization       1.1211133
 augmentation part       38.4864335 magnetization       0.5795321

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013049 electrons x Angstroem
 Tr[quadrupol]      -643.364134

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000028 eV
 added-field ion interaction          0.300595 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25584E-03    rms(broyden)= 0.25583E-03
  rms(prec ) = 0.41921E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9327
  2.6581  2.0907  1.1195  1.1195  0.8046  0.6806  0.1837  0.5228  0.4186  0.3575
  0.3040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.87020038
  Ewald energy   TEWEN  =     28523.23537976
  -Hartree energ DENC   =    -38439.80181141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75120460
  PAW double counting   =     11458.38891492   -11153.86741457
  entropy T*S    EENTRO =        -0.02412822
  eigenvalues    EBANDS =      -483.86509964
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73679482 eV

  energy without entropy =      -84.71266660  energy(sigma->0) =      -84.72473071


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




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1203: real time      0.1204
    SETDIJ:  cpu time      2.2023: real time      2.2031
     EDDAV:  cpu time      1.2135: real time      1.2139
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2851: real time      0.2852
    MIXING:  cpu time      0.1011: real time      0.1011
    --------------------------------------------
      LOOP:  cpu time      3.9230: real time      3.9244

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.6010028E-05  (-0.1208361E-07)
 number of electron     133.0000014 magnetization       1.1205424
 augmentation part       38.4864558 magnetization       0.5789904

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013313 electrons x Angstroem
 Tr[quadrupol]      -643.365706

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000029 eV
 added-field ion interaction          0.306663 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21162E-03    rms(broyden)= 0.21161E-03
  rms(prec ) = 0.34069E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9941
  2.7914  2.3227  1.5554  1.2263  0.8294  0.8294  0.1837  0.5625  0.5511  0.4156
  0.3588  0.3025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.87626695
  Ewald energy   TEWEN  =     28523.23537976
  -Hartree energ DENC   =    -38439.83050818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75139871
  PAW double counting   =     11458.39423868   -11153.87275517
  entropy T*S    EENTRO =        -0.02412809
  eigenvalues    EBANDS =      -483.84265285
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73680083 eV

  energy without entropy =      -84.71267274  energy(sigma->0) =      -84.72473679


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




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1149: real time      0.1149
    SETDIJ:  cpu time      2.1975: real time      2.1991
     EDDAV:  cpu time      1.2420: real time      1.2444
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.2930: real time      0.2932
    MIXING:  cpu time      0.0962: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      3.9442: real time      3.9486

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9377123E-05  (-0.2386029E-07)
 number of electron     133.0000014 magnetization       1.1201553
 augmentation part       38.4864358 magnetization       0.5786989

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013825 electrons x Angstroem
 Tr[quadrupol]      -643.368696

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000032 eV
 added-field ion interaction          0.318464 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21448E-03    rms(broyden)= 0.21447E-03
  rms(prec ) = 0.34125E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0781
  3.6775  2.5298  1.8638  1.1830  0.9036  0.9036  0.6681  0.1837  0.5340  0.5018
  0.4073  0.3581  0.3011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.88806589
  Ewald energy   TEWEN  =     28523.23537976
  -Hartree energ DENC   =    -38439.88215972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75163139
  PAW double counting   =     11458.40034122   -11153.87884252
  entropy T*S    EENTRO =        -0.02412700
  eigenvalues    EBANDS =      -483.80305860
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73681021 eV

  energy without entropy =      -84.71268321  energy(sigma->0) =      -84.72474671


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




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1094: real time      0.1095
    SETDIJ:  cpu time      2.2055: real time      2.2080
     EDDAV:  cpu time      1.2380: real time      1.2386
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2871: real time      0.2872
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      3.9380: real time      3.9413

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.4645146E-05  (-0.1564718E-07)
 number of electron     133.0000014 magnetization       1.1198820
 augmentation part       38.4864375 magnetization       0.5784582

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014140 electrons x Angstroem
 Tr[quadrupol]      -643.370637

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000033 eV
 added-field ion interaction          0.325716 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13368E-03    rms(broyden)= 0.13367E-03
  rms(prec ) = 0.21271E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1604
  4.8940  2.5514  1.9365  1.1837  1.1837  0.8194  0.8194  0.1837  0.5691  0.5691
  0.4701  0.4078  0.3567  0.3012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.89531603
  Ewald energy   TEWEN  =     28523.23537976
  -Hartree energ DENC   =    -38439.91349844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75177077
  PAW double counting   =     11458.39728725   -11153.87579412
  entropy T*S    EENTRO =        -0.02412599
  eigenvalues    EBANDS =      -483.77910948
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73681486 eV

  energy without entropy =      -84.71268887  energy(sigma->0) =      -84.72475186


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




--------------------------------------- Iteration      4(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1129: real time      0.1130
    SETDIJ:  cpu time      2.2421: real time      2.2430
     EDDAV:  cpu time      1.1030: real time      1.1034
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2830: real time      0.2830
    MIXING:  cpu time      0.1001: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time      3.8417: real time      3.8432

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.2590998E-05  (-0.9399549E-08)
 number of electron     133.0000014 magnetization       1.1197310
 augmentation part       38.4864420 magnetization       0.5783331

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014347 electrons x Angstroem
 Tr[quadrupol]      -643.372011

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000034 eV
 added-field ion interaction          0.330500 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57168E-04    rms(broyden)= 0.57162E-04
  rms(prec ) = 0.86154E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2289
  5.9764  2.5746  2.0106  1.5475  1.1810  0.8584  0.8584  0.1837  0.6342  0.5791
  0.5342  0.3013  0.3566  0.4278  0.4098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.90009956
  Ewald energy   TEWEN  =     28523.23537976
  -Hartree energ DENC   =    -38439.93359561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75184856
  PAW double counting   =     11458.39208421   -11153.87060393
  entropy T*S    EENTRO =        -0.02412463
  eigenvalues    EBANDS =      -483.76386473
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73681745 eV

  energy without entropy =      -84.71269282  energy(sigma->0) =      -84.72475513


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




--------------------------------------- Iteration      4(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1135: real time      0.1136
    SETDIJ:  cpu time      2.2005: real time      2.2012
     EDDAV:  cpu time      1.1161: real time      1.1168
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2797: real time      0.2798
    MIXING:  cpu time      0.0863: real time      0.0863
    --------------------------------------------
      LOOP:  cpu time      3.7968: real time      3.7984

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.1567634E-05  (-0.3581636E-08)
 number of electron     133.0000014 magnetization       1.1196583
 augmentation part       38.4864406 magnetization       0.5782971

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014457 electrons x Angstroem
 Tr[quadrupol]      -643.372801

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000035 eV
 added-field ion interaction          0.333021 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31950E-04    rms(broyden)= 0.31947E-04
  rms(prec ) = 0.40542E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2715
  6.7441  2.6118  2.1605  1.8014  1.1505  0.8620  0.8620  0.8233  0.1837  0.5901
  0.5901  0.4893  0.3013  0.3569  0.4165  0.4006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.90261982
  Ewald energy   TEWEN  =     28523.23537976
  -Hartree energ DENC   =    -38439.94262489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75186106
  PAW double counting   =     11458.38737827   -11153.86590128
  entropy T*S    EENTRO =        -0.02412368
  eigenvalues    EBANDS =      -483.75736743
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73681902 eV

  energy without entropy =      -84.71269534  energy(sigma->0) =      -84.72475718


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




--------------------------------------- Iteration      4(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0872: real time      0.0873
    SETDIJ:  cpu time      2.1976: real time      2.1994
     EDDAV:  cpu time      1.0699: real time      1.0716
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2986: real time      0.2987
    MIXING:  cpu time      0.0881: real time      0.0882
    --------------------------------------------
      LOOP:  cpu time      3.7421: real time      3.7458

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.8198622E-06  (-0.7149580E-09)
 number of electron     133.0000014 magnetization       1.1196287
 augmentation part       38.4864413 magnetization       0.5782722

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014502 electrons x Angstroem
 Tr[quadrupol]      -643.373181

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000035 eV
 added-field ion interaction          0.334052 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23560E-04    rms(broyden)= 0.23560E-04
  rms(prec ) = 0.29121E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2640
  7.0517  2.6531  2.3070  1.8586  1.1389  0.8773  0.8773  0.8811  0.1837  0.6214
  0.6214  0.5153  0.3013  0.4577  0.3561  0.4042  0.3816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.90365080
  Ewald energy   TEWEN  =     28523.23537976
  -Hartree energ DENC   =    -38439.94467046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75184618
  PAW double counting   =     11458.38485412   -11153.86337339
  entropy T*S    EENTRO =        -0.02412390
  eigenvalues    EBANDS =      -483.75634231
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73681983 eV

  energy without entropy =      -84.71269594  energy(sigma->0) =      -84.72475789


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




--------------------------------------- Iteration      4(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0888: real time      0.0889
    SETDIJ:  cpu time      2.2020: real time      2.2052
     EDDAV:  cpu time      1.0733: real time      1.0739
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3006: real time      0.3006
    MIXING:  cpu time      0.0937: real time      0.0937
    --------------------------------------------
      LOOP:  cpu time      3.7590: real time      3.7629

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.4148533E-06  (-0.2572255E-09)
 number of electron     133.0000014 magnetization       1.1195862
 augmentation part       38.4864424 magnetization       0.5782318

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014512 electrons x Angstroem
 Tr[quadrupol]      -643.373346

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000035 eV
 added-field ion interaction          0.334295 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18018E-04    rms(broyden)= 0.18017E-04
  rms(prec ) = 0.22108E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2731
  7.2891  2.7332  2.4460  1.8707  1.1485  0.9947  0.9947  0.8632  0.8632  0.6613
  0.1837  0.5383  0.4886  0.4171  0.4171  0.3013  0.3562  0.3485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.90389339
  Ewald energy   TEWEN  =     28523.23537976
  -Hartree energ DENC   =    -38439.94479333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75183415
  PAW double counting   =     11458.38466453   -11153.86317995
  entropy T*S    EENTRO =        -0.02412405
  eigenvalues    EBANDS =      -483.75645411
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73682025 eV

  energy without entropy =      -84.71269620  energy(sigma->0) =      -84.72475822


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




--------------------------------------- Iteration      4(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0907: real time      0.0908
    SETDIJ:  cpu time      2.2201: real time      2.2210
     EDDAV:  cpu time      1.0410: real time      1.0413
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3043: real time      0.3043
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      3.7538: real time      3.7552

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.4685789E-06  (-0.2935508E-09)
 number of electron     133.0000014 magnetization       1.1195543
 augmentation part       38.4864433 magnetization       0.5782057

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014521 electrons x Angstroem
 Tr[quadrupol]      -643.373589

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000035 eV
 added-field ion interaction          0.334495 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12770E-04    rms(broyden)= 0.12767E-04
  rms(prec ) = 0.16977E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3057
  7.5056  3.0935  2.5178  1.8571  1.4298  1.1889  1.1889  0.8899  0.8899  0.1837
  0.6548  0.5468  0.5468  0.4844  0.4245  0.4064  0.3013  0.3571  0.3408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.90409344
  Ewald energy   TEWEN  =     28523.23537976
  -Hartree energ DENC   =    -38439.94546038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75182042
  PAW double counting   =     11458.38546240   -11153.86397140
  entropy T*S    EENTRO =        -0.02412380
  eigenvalues    EBANDS =      -483.75598052
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73682072 eV

  energy without entropy =      -84.71269692  energy(sigma->0) =      -84.72475882


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




--------------------------------------- Iteration      4(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0896: real time      0.0897
    SETDIJ:  cpu time      2.1963: real time      2.1967
     EDDAV:  cpu time      1.0521: real time      1.0523
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2799: real time      0.2800
    MIXING:  cpu time      0.0932: real time      0.0932
    --------------------------------------------
      LOOP:  cpu time      3.7116: real time      3.7125

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.3345122E-06  (-0.2125451E-09)
 number of electron     133.0000014 magnetization       1.1195330
 augmentation part       38.4864417 magnetization       0.5781929

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014519 electrons x Angstroem
 Tr[quadrupol]      -643.373793

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000035 eV
 added-field ion interaction          0.334452 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13090E-04    rms(broyden)= 0.13089E-04
  rms(prec ) = 0.20293E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3355
  7.7983  3.5853  2.5499  1.8428  1.8428  1.1555  1.1555  0.8867  0.8867  0.7982
  0.1837  0.6109  0.6109  0.5151  0.4712  0.3013  0.4087  0.4087  0.3568  0.3415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.90405105
  Ewald energy   TEWEN  =     28523.23537976
  -Hartree energ DENC   =    -38439.94592362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75180554
  PAW double counting   =     11458.38700541   -11153.86550669
  entropy T*S    EENTRO =        -0.02412353
  eigenvalues    EBANDS =      -483.75546832
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73682105 eV

  energy without entropy =      -84.71269752  energy(sigma->0) =      -84.72475929


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




--------------------------------------- Iteration      4(  22)  ---------------------------------------


    POTLOK:  cpu time      0.1098: real time      0.1099
    SETDIJ:  cpu time      2.1764: real time      2.1773
     EDDAV:  cpu time      1.0502: real time      1.0528
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2920: real time      0.2920
    MIXING:  cpu time      0.1010: real time      0.1011
    --------------------------------------------
      LOOP:  cpu time      3.7299: real time      3.7337

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1593799E-06  (-0.6911685E-10)
 number of electron     133.0000014 magnetization       1.1195185
 augmentation part       38.4864418 magnetization       0.5781816

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014514 electrons x Angstroem
 Tr[quadrupol]      -643.373927

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000035 eV
 added-field ion interaction          0.334326 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13049E-04    rms(broyden)= 0.13049E-04
  rms(prec ) = 0.21578E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3688
  7.9238  4.1901  2.5630  1.9403  1.9403  1.2682  1.2682  1.0257  0.8459  0.8459
  0.7603  0.1837  0.6376  0.5622  0.5134  0.4643  0.3013  0.4115  0.4031  0.3567
  0.3392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.90392477
  Ewald energy   TEWEN  =     28523.23537976
  -Hartree energ DENC   =    -38439.94646879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75180118
  PAW double counting   =     11458.38807142   -11153.86657121
  entropy T*S    EENTRO =        -0.02412354
  eigenvalues    EBANDS =      -483.75479417
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73682121 eV

  energy without entropy =      -84.71269767  energy(sigma->0) =      -84.72475944


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




--------------------------------------- Iteration      4(  23)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.1870: real time      2.1894
     EDDAV:  cpu time      1.0459: real time      1.0463
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2768: real time      0.2769
    MIXING:  cpu time      0.0960: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      3.7173: real time      3.7203

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.1163498E-06  (-0.4441731E-10)
 number of electron     133.0000014 magnetization       1.1195110
 augmentation part       38.4864416 magnetization       0.5781756

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014501 electrons x Angstroem
 Tr[quadrupol]      -643.374028

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000035 eV
 added-field ion interaction          0.334043 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10275E-04    rms(broyden)= 0.10275E-04
  rms(prec ) = 0.17345E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3908
  8.0102  4.8625  2.5809  2.0984  1.9245  1.3870  1.1902  1.1902  0.8699  0.8699
  0.8525  0.1837  0.6623  0.5797  0.5299  0.5299  0.4628  0.3013  0.4126  0.4032
  0.3567  0.3392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.90364183
  Ewald energy   TEWEN  =     28523.23537976
  -Hartree energ DENC   =    -38439.94691266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75179831
  PAW double counting   =     11458.38885494   -11153.86735522
  entropy T*S    EENTRO =        -0.02412364
  eigenvalues    EBANDS =      -483.75406400
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73682133 eV

  energy without entropy =      -84.71269769  energy(sigma->0) =      -84.72475951


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




--------------------------------------- Iteration      4(  24)  ---------------------------------------


    POTLOK:  cpu time      0.1096: real time      0.1101
    SETDIJ:  cpu time      2.1784: real time      2.1794
     EDDAV:  cpu time      1.0872: real time      1.0874
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.3758: real time      3.3775

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.6423215E-07  (-0.2969415E-10)
 number of electron     133.0000014 magnetization       1.1195110
 augmentation part       38.4864416 magnetization       0.5781756

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014490 electrons x Angstroem
 Tr[quadrupol]      -643.374088

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000035 eV
 added-field ion interaction          0.333783 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.90338217
  Ewald energy   TEWEN  =     28523.23537976
  -Hartree energ DENC   =    -38439.94716693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75179567
  PAW double counting   =     11458.38916982   -11153.86767043
  entropy T*S    EENTRO =        -0.02412370
  eigenvalues    EBANDS =      -483.75354712
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73682139 eV

  energy without entropy =      -84.71269769  energy(sigma->0) =      -84.72475954


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.5406       2 -73.5591       3 -73.5594       4 -73.5709       5 -73.9315
       6 -73.7701       7 -73.9202       8 -73.9345       9 -74.4232      10 -73.4622
      11 -73.4934      12 -73.4349      13 -76.5624      14 -77.0043      15 -39.8467
 
 
 
 E-fermi :   0.2495     XC(G=0):  -5.8543     alpha+bet : -5.8257

 val. band max:        0.2279959028   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2496956595   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216997566
 Fermi energy:         0.2495224485

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1358      1.00000
      2     -16.2291      1.00000
      3      -9.0085      1.00000
      4      -8.2721      1.00000
      5      -7.3731      1.00000
      6      -6.8865      1.00000
      7      -6.4355      1.00000
      8      -6.3937      1.00000
      9      -6.3848      1.00000
     10      -6.2383      1.00000
     11      -6.1636      1.00000
     12      -6.1592      1.00000
     13      -6.0440      1.00000
     14      -5.7720      1.00000
     15      -5.7300      1.00000
     16      -5.7177      1.00000
     17      -5.6635      1.00000
     18      -5.5447      1.00000
     19      -5.5127      1.00000
     20      -5.3814      1.00000
     21      -4.2057      1.00000
     22      -3.9888      1.00000
     23      -3.9566      1.00000
     24      -3.7853      1.00000
     25      -3.7689      1.00000
     26      -3.7399      1.00000
     27      -3.5808      1.00000
     28      -3.4489      1.00000
     29      -3.4471      1.00000
     30      -3.1377      1.00000
     31      -3.1268      1.00000
     32      -3.0199      1.00000
     33      -3.0150      1.00000
     34      -2.9410      1.00000
     35      -2.7164      1.00000
     36      -2.6941      1.00000
     37      -2.6521      1.00000
     38      -2.5035      1.00000
     39      -2.2094      1.00000
     40      -2.0814      1.00000
     41      -1.9703      1.00000
     42      -1.4876      1.00000
     43      -1.3240      1.00000
     44      -1.2403      1.00000
     45      -1.2374      1.00000
     46      -1.1967      1.00000
     47      -1.1916      1.00000
     48      -1.1593      1.00000
     49      -0.9919      1.00000
     50      -0.8411      1.00000
     51      -0.6022      1.00000
     52      -0.5271      1.00000
     53      -0.3813      1.00000
     54      -0.1919      1.00000
     55      -0.1654      1.00000
     56      -0.0814      1.00000
     57      -0.0172      1.00000
     58      -0.0111      1.00000
     59       0.0528      1.00000
     60       0.0865      1.00000
     61       0.2280      0.72869
     62       0.2497      0.49805
     63       0.2594      0.38985
     64       0.4257      0.00000
     65       0.4346      0.00000
     66       0.5177      0.00000
     67       0.5742      0.00000
     68       0.5764      0.00000
     69       0.5792      0.00000
     70       0.6407      0.00000
     71       1.1680      0.00000
     72       1.2490      0.00000
     73       1.3697      0.00000
     74       1.6606      0.00000
     75       2.7561      0.00000
     76       2.8932      0.00000
     77       2.9476      0.00000
     78       2.9790      0.00000
     79       2.9868      0.00000
     80       3.0243      0.00000
     81       4.6038      0.00000
     82       5.5221      0.00000
     83       5.8663      0.00000
     84       5.9879      0.00000
     85       6.0626      0.00000
     86       6.1515      0.00000
     87       6.2405      0.00000
     88       6.3104      0.00000
     89       6.4964      0.00000
     90       6.6039      0.00000
     91       7.0025      0.00000
     92       7.0681      0.00000
     93       7.8429      0.00000
     94       7.9795      0.00000
     95       8.6943      0.00000
     96       9.3544      0.00000
     97       9.6719      0.00000
     98       9.9764      0.00000
     99      10.1029      0.00000
    100      10.5189      0.00000
    101      10.7896      0.00000
    102      10.9106      0.00000
    103      11.0250      0.00000
    104      11.2496      0.00000
    105      11.3130      0.00000
    106      11.3201      0.00000
    107      11.3831      0.00000
    108      11.6870      0.00000
    109      11.7952      0.00000
    110      11.9623      0.00000
    111      12.1617      0.00000
    112      12.2151      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1349      1.00000
      2     -16.2319      1.00000
      3      -8.3020      1.00000
      4      -7.1792      1.00000
      5      -7.1281      1.00000
      6      -6.2509      1.00000
      7      -5.9110      1.00000
      8      -5.8098      1.00000
      9      -5.6865      1.00000
     10      -5.5239      1.00000
     11      -5.4413      1.00000
     12      -5.3215      1.00000
     13      -5.2898      1.00000
     14      -5.1462      1.00000
     15      -5.0976      1.00000
     16      -4.8440      1.00000
     17      -4.8209      1.00000
     18      -4.6023      1.00000
     19      -4.5282      1.00000
     20      -4.4308      1.00000
     21      -4.4034      1.00000
     22      -4.0952      1.00000
     23      -4.0614      1.00000
     24      -3.9997      1.00000
     25      -3.9629      1.00000
     26      -3.8826      1.00000
     27      -3.8334      1.00000
     28      -3.6042      1.00000
     29      -3.5218      1.00000
     30      -3.4032      1.00000
     31      -3.2579      1.00000
     32      -3.1974      1.00000
     33      -3.1585      1.00000
     34      -3.1019      1.00000
     35      -3.0108      1.00000
     36      -2.9313      1.00000
     37      -2.8693      1.00000
     38      -2.8372      1.00000
     39      -2.7698      1.00000
     40      -2.7363      1.00000
     41      -2.7106      1.00000
     42      -2.6044      1.00000
     43      -2.4677      1.00000
     44      -2.4270      1.00000
     45      -2.3523      1.00000
     46      -2.0569      1.00000
     47      -1.9780      1.00000
     48      -1.9659      1.00000
     49      -1.8798      1.00000
     50      -1.6921      1.00000
     51      -1.6618      1.00000
     52      -1.5604      1.00000
     53      -1.5532      1.00000
     54      -1.4486      1.00000
     55      -1.4021      1.00000
     56      -1.2855      1.00000
     57      -1.2665      1.00000
     58      -1.1346      1.00000
     59      -0.9702      1.00000
     60      -0.8275      1.00000
     61      -0.7253      1.00000
     62      -0.6509      1.00000
     63      -0.5872      1.00000
     64      -0.4172      1.00000
     65      -0.2986      1.00000
     66      -0.0322      1.00000
     67       0.0005      1.00000
     68       0.1433      0.99867
     69       0.2263      0.74443
     70       0.2963      0.09300
     71       0.6853      0.00000
     72       1.6327      0.00000
     73       2.1892      0.00000
     74       2.2549      0.00000
     75       2.2940      0.00000
     76       3.0753      0.00000
     77       3.1582      0.00000
     78       4.4954      0.00000
     79       4.8605      0.00000
     80       4.9870      0.00000
     81       5.0840      0.00000
     82       5.7777      0.00000
     83       6.2912      0.00000
     84       7.0316      0.00000
     85       7.4136      0.00000
     86       7.5645      0.00000
     87       7.6318      0.00000
     88       7.6398      0.00000
     89       7.7075      0.00000
     90       8.1110      0.00000
     91       8.1671      0.00000
     92       8.1857      0.00000
     93       8.3587      0.00000
     94       8.8851      0.00000
     95       9.0841      0.00000
     96       9.5757      0.00000
     97       9.6469      0.00000
     98       9.6823      0.00000
     99       9.7790      0.00000
    100       9.9949      0.00000
    101      10.1012      0.00000
    102      10.1749      0.00000
    103      10.5551      0.00000
    104      10.7659      0.00000
    105      10.9273      0.00000
    106      11.1542      0.00000
    107      11.6223      0.00000
    108      11.6582      0.00000
    109      11.9023      0.00000
    110      12.2433      0.00000
    111      12.4783      0.00000
    112      12.6111      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.1343      1.00000
      2     -16.2379      1.00000
      3      -8.2811      1.00000
      4      -7.1657      1.00000
      5      -7.1256      1.00000
      6      -6.2072      1.00000
      7      -5.9163      1.00000
      8      -5.8538      1.00000
      9      -5.6078      1.00000
     10      -5.4898      1.00000
     11      -5.4327      1.00000
     12      -5.3180      1.00000
     13      -5.3158      1.00000
     14      -5.1556      1.00000
     15      -5.1135      1.00000
     16      -4.8428      1.00000
     17      -4.8214      1.00000
     18      -4.5867      1.00000
     19      -4.5318      1.00000
     20      -4.4388      1.00000
     21      -4.4131      1.00000
     22      -4.1187      1.00000
     23      -4.0416      1.00000
     24      -4.0086      1.00000
     25      -3.9536      1.00000
     26      -3.9302      1.00000
     27      -3.8375      1.00000
     28      -3.6455      1.00000
     29      -3.5204      1.00000
     30      -3.4337      1.00000
     31      -3.2751      1.00000
     32      -3.2081      1.00000
     33      -3.1902      1.00000
     34      -3.1336      1.00000
     35      -3.0212      1.00000
     36      -2.8749      1.00000
     37      -2.8406      1.00000
     38      -2.7918      1.00000
     39      -2.7669      1.00000
     40      -2.7435      1.00000
     41      -2.7194      1.00000
     42      -2.5894      1.00000
     43      -2.4948      1.00000
     44      -2.4163      1.00000
     45      -2.3310      1.00000
     46      -1.9984      1.00000
     47      -1.9775      1.00000
     48      -1.9239      1.00000
     49      -1.8200      1.00000
     50      -1.7638      1.00000
     51      -1.6471      1.00000
     52      -1.5611      1.00000
     53      -1.5392      1.00000
     54      -1.4589      1.00000
     55      -1.4364      1.00000
     56      -1.3842      1.00000
     57      -1.2773      1.00000
     58      -1.1442      1.00000
     59      -1.1003      1.00000
     60      -0.7104      1.00000
     61      -0.6976      1.00000
     62      -0.6468      1.00000
     63      -0.5887      1.00000
     64      -0.4596      1.00000
     65      -0.2829      1.00000
     66      -0.0468      1.00000
     67       0.0142      1.00000
     68       0.1206      0.99987
     69       0.2000      0.91928
     70       0.3176      0.02712
     71       0.6549      0.00000
     72       1.6654      0.00000
     73       2.2288      0.00000
     74       2.2776      0.00000
     75       2.3048      0.00000
     76       3.1166      0.00000
     77       3.1550      0.00000
     78       4.3250      0.00000
     79       4.7877      0.00000
     80       4.9274      0.00000
     81       5.1128      0.00000
     82       5.8135      0.00000
     83       6.4264      0.00000
     84       6.8508      0.00000
     85       7.4296      0.00000
     86       7.5867      0.00000
     87       7.6548      0.00000
     88       7.6855      0.00000
     89       7.6999      0.00000
     90       7.9816      0.00000
     91       8.1448      0.00000
     92       8.2120      0.00000
     93       8.4880      0.00000
     94       8.8210      0.00000
     95       9.1641      0.00000
     96       9.5327      0.00000
     97       9.6337      0.00000
     98       9.6768      0.00000
     99       9.7654      0.00000
    100       9.9766      0.00000
    101      10.0840      0.00000
    102      10.3303      0.00000
    103      10.5377      0.00000
    104      10.7792      0.00000
    105      10.9933      0.00000
    106      11.2813      0.00000
    107      11.4987      0.00000
    108      11.7889      0.00000
    109      11.9338      0.00000
    110      12.2802      0.00000
    111      12.5630      0.00000
    112      12.6515      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.1347      1.00000
      2     -16.2342      1.00000
      3      -8.2963      1.00000
      4      -7.1609      1.00000
      5      -7.1322      1.00000
      6      -6.2190      1.00000
      7      -5.8979      1.00000
      8      -5.8576      1.00000
      9      -5.6646      1.00000
     10      -5.4998      1.00000
     11      -5.4162      1.00000
     12      -5.3168      1.00000
     13      -5.2889      1.00000
     14      -5.1337      1.00000
     15      -5.1013      1.00000
     16      -4.8435      1.00000
     17      -4.8198      1.00000
     18      -4.6085      1.00000
     19      -4.5384      1.00000
     20      -4.4430      1.00000
     21      -4.4050      1.00000
     22      -4.0901      1.00000
     23      -4.0659      1.00000
     24      -4.0024      1.00000
     25      -3.9586      1.00000
     26      -3.9104      1.00000
     27      -3.8508      1.00000
     28      -3.6168      1.00000
     29      -3.5317      1.00000
     30      -3.4159      1.00000
     31      -3.2731      1.00000
     32      -3.2027      1.00000
     33      -3.1785      1.00000
     34      -3.1236      1.00000
     35      -3.0123      1.00000
     36      -2.8729      1.00000
     37      -2.8516      1.00000
     38      -2.8327      1.00000
     39      -2.7688      1.00000
     40      -2.7508      1.00000
     41      -2.7248      1.00000
     42      -2.5958      1.00000
     43      -2.4858      1.00000
     44      -2.4254      1.00000
     45      -2.3327      1.00000
     46      -2.0504      1.00000
     47      -1.9767      1.00000
     48      -1.9622      1.00000
     49      -1.8393      1.00000
     50      -1.6866      1.00000
     51      -1.6345      1.00000
     52      -1.5788      1.00000
     53      -1.5517      1.00000
     54      -1.4492      1.00000
     55      -1.4120      1.00000
     56      -1.3824      1.00000
     57      -1.2727      1.00000
     58      -1.1471      1.00000
     59      -1.0738      1.00000
     60      -0.7417      1.00000
     61      -0.6905      1.00000
     62      -0.6327      1.00000
     63      -0.5865      1.00000
     64      -0.4274      1.00000
     65      -0.3255      1.00000
     66      -0.0340      1.00000
     67       0.0178      1.00000
     68       0.1306      0.99961
     69       0.2195      0.80223
     70       0.3122      0.03818
     71       0.6373      0.00000
     72       1.7081      0.00000
     73       2.1833      0.00000
     74       2.2472      0.00000
     75       2.3000      0.00000
     76       3.1005      0.00000
     77       3.1642      0.00000
     78       4.4848      0.00000
     79       4.6858      0.00000
     80       4.9404      0.00000
     81       5.1557      0.00000
     82       5.6732      0.00000
     83       6.3613      0.00000
     84       6.9668      0.00000
     85       7.4871      0.00000
     86       7.5408      0.00000
     87       7.6125      0.00000
     88       7.6612      0.00000
     89       7.7211      0.00000
     90       8.0575      0.00000
     91       8.1713      0.00000
     92       8.2013      0.00000
     93       8.5388      0.00000
     94       8.9243      0.00000
     95       9.1258      0.00000
     96       9.5090      0.00000
     97       9.6454      0.00000
     98       9.7766      0.00000
     99       9.8222      0.00000
    100      10.0010      0.00000
    101      10.0534      0.00000
    102      10.3436      0.00000
    103      10.5279      0.00000
    104      10.8135      0.00000
    105      11.0795      0.00000
    106      11.2968      0.00000
    107      11.5405      0.00000
    108      11.6525      0.00000
    109      11.7415      0.00000
    110      12.2361      0.00000
    111      12.5153      0.00000
    112      12.6123      0.00000
 Fermi energy:         0.2495224485

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1289      1.00000
      2     -16.2179      1.00000
      3      -8.9935      1.00000
      4      -8.2660      1.00000
      5      -7.3659      1.00000
      6      -6.8411      1.00000
      7      -6.3705      1.00000
      8      -6.3120      1.00000
      9      -6.2985      1.00000
     10      -6.2073      1.00000
     11      -6.1318      1.00000
     12      -6.1264      1.00000
     13      -6.0204      1.00000
     14      -5.7474      1.00000
     15      -5.7113      1.00000
     16      -5.6904      1.00000
     17      -5.6460      1.00000
     18      -5.4879      1.00000
     19      -5.4572      1.00000
     20      -5.3431      1.00000
     21      -4.1882      1.00000
     22      -3.9666      1.00000
     23      -3.9341      1.00000
     24      -3.7223      1.00000
     25      -3.7079      1.00000
     26      -3.6747      1.00000
     27      -3.4949      1.00000
     28      -3.3317      1.00000
     29      -3.3279      1.00000
     30      -3.0909      1.00000
     31      -3.0753      1.00000
     32      -2.9892      1.00000
     33      -2.9874      1.00000
     34      -2.8992      1.00000
     35      -2.6536      1.00000
     36      -2.6252      1.00000
     37      -2.5998      1.00000
     38      -2.4725      1.00000
     39      -2.1807      1.00000
     40      -2.0566      1.00000
     41      -1.9416      1.00000
     42      -1.4526      1.00000
     43      -1.2472      1.00000
     44      -1.1966      1.00000
     45      -1.1696      1.00000
     46      -1.1483      1.00000
     47      -1.1287      1.00000
     48      -1.1163      1.00000
     49      -0.9182      1.00000
     50      -0.8023      1.00000
     51      -0.5687      1.00000
     52      -0.5020      1.00000
     53      -0.3431      1.00000
     54      -0.1237      1.00000
     55      -0.1010      1.00000
     56      -0.0296      1.00000
     57       0.0313      1.00000
     58       0.0372      1.00000
     59       0.1136      0.99994
     60       0.1518      0.99714
     61       0.3763      0.00017
     62       0.3820      0.00009
     63       0.3923      0.00003
     64       0.4671      0.00000
     65       0.4687      0.00000
     66       0.5687      0.00000
     67       0.6140      0.00000
     68       0.6532      0.00000
     69       0.6592      0.00000
     70       0.6673      0.00000
     71       1.1842      0.00000
     72       1.2554      0.00000
     73       1.3783      0.00000
     74       1.6760      0.00000
     75       2.7921      0.00000
     76       2.9384      0.00000
     77       2.9981      0.00000
     78       3.0132      0.00000
     79       3.0187      0.00000
     80       3.0741      0.00000
     81       4.6089      0.00000
     82       5.5288      0.00000
     83       5.8738      0.00000
     84       6.0052      0.00000
     85       6.0914      0.00000
     86       6.2104      0.00000
     87       6.2710      0.00000
     88       6.3363      0.00000
     89       6.5097      0.00000
     90       6.6517      0.00000
     91       7.0443      0.00000
     92       7.1166      0.00000
     93       7.8628      0.00000
     94       7.9982      0.00000
     95       8.7138      0.00000
     96       9.3642      0.00000
     97       9.6843      0.00000
     98       9.9877      0.00000
     99      10.1202      0.00000
    100      10.5294      0.00000
    101      10.8049      0.00000
    102      10.9248      0.00000
    103      11.0363      0.00000
    104      11.2631      0.00000
    105      11.3218      0.00000
    106      11.3268      0.00000
    107      11.3905      0.00000
    108      11.6929      0.00000
    109      11.7997      0.00000
    110      11.9629      0.00000
    111      12.1691      0.00000
    112      12.2143      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1281      1.00000
      2     -16.2207      1.00000
      3      -8.2965      1.00000
      4      -7.1595      1.00000
      5      -7.1062      1.00000
      6      -6.2405      1.00000
      7      -5.8933      1.00000
      8      -5.7879      1.00000
      9      -5.6633      1.00000
     10      -5.4718      1.00000
     11      -5.3855      1.00000
     12      -5.2770      1.00000
     13      -5.2523      1.00000
     14      -5.0999      1.00000
     15      -5.0536      1.00000
     16      -4.7593      1.00000
     17      -4.7225      1.00000
     18      -4.5438      1.00000
     19      -4.4860      1.00000
     20      -4.3982      1.00000
     21      -4.3661      1.00000
     22      -4.0647      1.00000
     23      -3.9908      1.00000
     24      -3.9366      1.00000
     25      -3.9092      1.00000
     26      -3.8263      1.00000
     27      -3.7703      1.00000
     28      -3.5595      1.00000
     29      -3.4676      1.00000
     30      -3.3730      1.00000
     31      -3.2210      1.00000
     32      -3.1492      1.00000
     33      -3.1320      1.00000
     34      -3.0578      1.00000
     35      -2.9847      1.00000
     36      -2.8918      1.00000
     37      -2.8288      1.00000
     38      -2.8067      1.00000
     39      -2.7326      1.00000
     40      -2.6998      1.00000
     41      -2.6822      1.00000
     42      -2.5568      1.00000
     43      -2.4226      1.00000
     44      -2.3594      1.00000
     45      -2.2739      1.00000
     46      -2.0069      1.00000
     47      -1.8860      1.00000
     48      -1.8605      1.00000
     49      -1.8329      1.00000
     50      -1.6461      1.00000
     51      -1.6281      1.00000
     52      -1.5320      1.00000
     53      -1.4928      1.00000
     54      -1.4133      1.00000
     55      -1.3485      1.00000
     56      -1.2437      1.00000
     57      -1.2256      1.00000
     58      -1.0762      1.00000
     59      -0.9083      1.00000
     60      -0.7785      1.00000
     61      -0.6654      1.00000
     62      -0.6038      1.00000
     63      -0.5057      1.00000
     64      -0.3646      1.00000
     65      -0.2420      1.00000
     66       0.0209      1.00000
     67       0.0587      1.00000
     68       0.2139      0.84290
     69       0.3486      0.00253
     70       0.3869      0.00005
     71       0.7322      0.00000
     72       1.6822      0.00000
     73       2.2413      0.00000
     74       2.3281      0.00000
     75       2.3555      0.00000
     76       3.0971      0.00000
     77       3.1945      0.00000
     78       4.5162      0.00000
     79       4.8865      0.00000
     80       5.0216      0.00000
     81       5.1090      0.00000
     82       5.8064      0.00000
     83       6.2991      0.00000
     84       7.0364      0.00000
     85       7.4226      0.00000
     86       7.5982      0.00000
     87       7.6437      0.00000
     88       7.6601      0.00000
     89       7.7210      0.00000
     90       8.1219      0.00000
     91       8.1773      0.00000
     92       8.2056      0.00000
     93       8.3811      0.00000
     94       8.9117      0.00000
     95       9.0987      0.00000
     96       9.5851      0.00000
     97       9.6559      0.00000
     98       9.6937      0.00000
     99       9.7966      0.00000
    100      10.0047      0.00000
    101      10.1084      0.00000
    102      10.1852      0.00000
    103      10.5655      0.00000
    104      10.7799      0.00000
    105      10.9253      0.00000
    106      11.1544      0.00000
    107      11.6341      0.00000
    108      11.6692      0.00000
    109      11.9116      0.00000
    110      12.2579      0.00000
    111      12.4940      0.00000
    112      12.6203      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.1275      1.00000
      2     -16.2267      1.00000
      3      -8.2756      1.00000
      4      -7.1468      1.00000
      5      -7.1040      1.00000
      6      -6.1965      1.00000
      7      -5.8971      1.00000
      8      -5.8362      1.00000
      9      -5.5824      1.00000
     10      -5.4456      1.00000
     11      -5.3718      1.00000
     12      -5.2827      1.00000
     13      -5.2714      1.00000
     14      -5.1132      1.00000
     15      -5.0680      1.00000
     16      -4.7560      1.00000
     17      -4.7174      1.00000
     18      -4.5321      1.00000
     19      -4.4868      1.00000
     20      -4.4031      1.00000
     21      -4.3752      1.00000
     22      -4.0927      1.00000
     23      -3.9776      1.00000
     24      -3.9385      1.00000
     25      -3.9094      1.00000
     26      -3.8691      1.00000
     27      -3.7706      1.00000
     28      -3.6020      1.00000
     29      -3.4735      1.00000
     30      -3.3872      1.00000
     31      -3.2507      1.00000
     32      -3.1750      1.00000
     33      -3.1403      1.00000
     34      -3.0812      1.00000
     35      -2.9925      1.00000
     36      -2.8326      1.00000
     37      -2.8054      1.00000
     38      -2.7573      1.00000
     39      -2.7326      1.00000
     40      -2.7129      1.00000
     41      -2.6847      1.00000
     42      -2.5471      1.00000
     43      -2.4522      1.00000
     44      -2.3509      1.00000
     45      -2.2560      1.00000
     46      -1.9168      1.00000
     47      -1.8714      1.00000
     48      -1.8459      1.00000
     49      -1.7873      1.00000
     50      -1.7247      1.00000
     51      -1.5939      1.00000
     52      -1.5385      1.00000
     53      -1.4792      1.00000
     54      -1.4188      1.00000
     55      -1.4031      1.00000
     56      -1.3347      1.00000
     57      -1.2287      1.00000
     58      -1.0892      1.00000
     59      -1.0423      1.00000
     60      -0.6535      1.00000
     61      -0.6144      1.00000
     62      -0.5963      1.00000
     63      -0.5417      1.00000
     64      -0.4037      1.00000
     65      -0.2228      1.00000
     66       0.0002      1.00000
     67       0.0765      1.00000
     68       0.1873      0.96067
     69       0.3212      0.02129
     70       0.4018      0.00001
     71       0.7139      0.00000
     72       1.7152      0.00000
     73       2.2836      0.00000
     74       2.3456      0.00000
     75       2.3623      0.00000
     76       3.1457      0.00000
     77       3.1826      0.00000
     78       4.3399      0.00000
     79       4.8137      0.00000
     80       4.9635      0.00000
     81       5.1427      0.00000
     82       5.8384      0.00000
     83       6.4377      0.00000
     84       6.8557      0.00000
     85       7.4392      0.00000
     86       7.5944      0.00000
     87       7.6821      0.00000
     88       7.6992      0.00000
     89       7.7303      0.00000
     90       7.9861      0.00000
     91       8.1668      0.00000
     92       8.2308      0.00000
     93       8.5100      0.00000
     94       8.8455      0.00000
     95       9.1781      0.00000
     96       9.5409      0.00000
     97       9.6452      0.00000
     98       9.6915      0.00000
     99       9.7804      0.00000
    100       9.9826      0.00000
    101      10.0960      0.00000
    102      10.3359      0.00000
    103      10.5437      0.00000
    104      10.7930      0.00000
    105      10.9947      0.00000
    106      11.2838      0.00000
    107      11.5083      0.00000
    108      11.8008      0.00000
    109      11.9454      0.00000
    110      12.2948      0.00000
    111      12.5688      0.00000
    112      12.6620      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.1279      1.00000
      2     -16.2230      1.00000
      3      -8.2909      1.00000
      4      -7.1407      1.00000
      5      -7.1112      1.00000
      6      -6.2085      1.00000
      7      -5.8822      1.00000
      8      -5.8327      1.00000
      9      -5.6427      1.00000
     10      -5.4461      1.00000
     11      -5.3639      1.00000
     12      -5.2719      1.00000
     13      -5.2524      1.00000
     14      -5.0895      1.00000
     15      -5.0581      1.00000
     16      -4.7576      1.00000
     17      -4.7194      1.00000
     18      -4.5501      1.00000
     19      -4.4975      1.00000
     20      -4.4089      1.00000
     21      -4.3677      1.00000
     22      -4.0605      1.00000
     23      -3.9961      1.00000
     24      -3.9302      1.00000
     25      -3.9190      1.00000
     26      -3.8518      1.00000
     27      -3.7849      1.00000
     28      -3.5753      1.00000
     29      -3.4804      1.00000
     30      -3.3729      1.00000
     31      -3.2446      1.00000
     32      -3.1680      1.00000
     33      -3.1347      1.00000
     34      -3.0712      1.00000
     35      -2.9853      1.00000
     36      -2.8320      1.00000
     37      -2.8171      1.00000
     38      -2.8022      1.00000
     39      -2.7319      1.00000
     40      -2.7160      1.00000
     41      -2.6923      1.00000
     42      -2.5503      1.00000
     43      -2.4426      1.00000
     44      -2.3573      1.00000
     45      -2.2587      1.00000
     46      -1.9973      1.00000
     47      -1.8814      1.00000
     48      -1.8493      1.00000
     49      -1.8057      1.00000
     50      -1.6414      1.00000
     51      -1.5899      1.00000
     52      -1.5270      1.00000
     53      -1.5137      1.00000
     54      -1.4147      1.00000
     55      -1.3575      1.00000
     56      -1.3498      1.00000
     57      -1.2227      1.00000
     58      -1.0904      1.00000
     59      -1.0172      1.00000
     60      -0.6840      1.00000
     61      -0.6292      1.00000
     62      -0.5781      1.00000
     63      -0.5278      1.00000
     64      -0.3659      1.00000
     65      -0.2652      1.00000
     66       0.0163      1.00000
     67       0.0773      1.00000
     68       0.1974      0.92966
     69       0.3373      0.00652
     70       0.4020      0.00001
     71       0.6894      0.00000
     72       1.7585      0.00000
     73       2.2255      0.00000
     74       2.3268      0.00000
     75       2.3605      0.00000
     76       3.1259      0.00000
     77       3.1954      0.00000
     78       4.5042      0.00000
     79       4.7115      0.00000
     80       4.9711      0.00000
     81       5.1807      0.00000
     82       5.7042      0.00000
     83       6.3740      0.00000
     84       6.9720      0.00000
     85       7.4960      0.00000
     86       7.5492      0.00000
     87       7.6443      0.00000
     88       7.6827      0.00000
     89       7.7379      0.00000
     90       8.0615      0.00000
     91       8.1910      0.00000
     92       8.2237      0.00000
     93       8.5621      0.00000
     94       8.9488      0.00000
     95       9.1340      0.00000
     96       9.5235      0.00000
     97       9.6614      0.00000
     98       9.7850      0.00000
     99       9.8344      0.00000
    100      10.0161      0.00000
    101      10.0599      0.00000
    102      10.3447      0.00000
    103      10.5376      0.00000
    104      10.8266      0.00000
    105      11.0809      0.00000
    106      11.2988      0.00000
    107      11.5486      0.00000
    108      11.6643      0.00000
    109      11.7524      0.00000
    110      12.2513      0.00000
    111      12.5291      0.00000
    112      12.6193      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
 -6.619   0.004  -0.002  -0.007  -0.001  -6.718   0.003  -0.002
  0.004  -6.441   0.003  -0.004  -0.012   0.003  -6.545   0.003
 -0.002   0.003  -6.426   0.005  -0.002  -0.002   0.003  -6.531
 -0.007  -0.004   0.005  -6.443   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.618  -0.001  -0.012  -0.002
 -6.718   0.003  -0.002  -0.007  -0.001  -6.801   0.003  -0.002
  0.003  -6.545   0.003  -0.003  -0.012   0.003  -6.633   0.003
 -0.002   0.003  -6.531   0.005  -0.002  -0.002   0.003  -6.619
 -0.007  -0.003   0.005  -6.547   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.717  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.003  -0.086
 -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   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.600   0.004   0.003  -0.006   0.001  -6.700   0.004   0.003
  0.004  -6.426   0.003  -0.001  -0.011   0.004  -6.531   0.003
  0.003   0.003  -6.404   0.005   0.001   0.003   0.003  -6.509
 -0.006  -0.001   0.005  -6.426   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.601   0.001  -0.011   0.001
 -6.700   0.004   0.003  -0.006   0.001  -6.783   0.004   0.003
  0.004  -6.531   0.003  -0.001  -0.011   0.004  -6.619   0.003
  0.003   0.003  -6.509   0.005   0.001   0.003   0.003  -6.598
 -0.006  -0.001   0.005  -6.531   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.701   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.058
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -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   0.006   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
  2.541   0.008  -0.043  -0.188  -0.003  -1.707  -0.006   0.028   0.010   0.002  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.615   0.078  -0.072  -0.202  -0.004  -2.681  -0.050   0.048   0.032   0.030  -0.011  -0.278  -0.006  -0.001   0.021
 -0.043   0.078   4.488   0.112  -0.026   0.031  -0.051  -2.937  -0.073   0.018   1.051  -0.175  -0.002  -0.375  -0.002   0.000
 -0.188  -0.072   0.112   4.569   0.004   0.025   0.048  -0.071  -2.650  -0.001   0.040  -0.018  -0.001  -0.005  -0.279  -0.000
 -0.003  -0.202  -0.026   0.004   2.547   0.002   0.020   0.017  -0.003  -1.710  -0.003   0.000  -0.059  -0.003   0.001   0.003
 -1.707  -0.004   0.031   0.025   0.002   2.464   0.003  -0.020   0.105  -0.002   0.002   0.001  -0.001  -0.002   0.055  -0.000
 -0.006  -2.681  -0.051   0.048   0.020   0.003   2.631   0.033  -0.034   0.100  -0.016   0.004   0.265   0.003   0.001  -0.019
  0.028  -0.050  -2.937  -0.071   0.017  -0.020   0.033   3.165   0.047  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.010   0.048  -0.073  -2.650  -0.003   0.105  -0.034   0.047   2.610   0.000  -0.021   0.008   0.001   0.003   0.266   0.000
  0.002   0.032   0.018  -0.001  -1.710  -0.002   0.100  -0.012   0.000   2.466   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.030   1.051   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.018   0.000   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.001   0.265   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.375  -0.005  -0.003  -0.002   0.003   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.279   0.001   0.055   0.001   0.001   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   0.000  -0.000   0.003  -0.000  -0.019  -0.000   0.000  -0.003   0.000  -0.000  -0.014  -0.000   0.000   0.001
 -0.000   0.000   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.022   0.140   0.026   0.058  -0.116  -0.013  -0.086  -0.015  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.022   0.066   0.011   0.031   0.014  -0.014  -0.037  -0.007  -0.020  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.140   0.011   0.191   0.006   0.089  -0.094  -0.007  -0.111  -0.004  -0.060   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.031   0.006   0.085   0.008  -0.017  -0.020  -0.003  -0.049  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.058   0.014   0.089   0.008   0.119  -0.040  -0.008  -0.054  -0.005  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.014  -0.094  -0.017  -0.040   0.068   0.008   0.056   0.009   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.013  -0.037  -0.007  -0.020  -0.008   0.008   0.016   0.004   0.013   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.086  -0.007  -0.111  -0.003  -0.054   0.056   0.004   0.059   0.002   0.035  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.020  -0.004  -0.049  -0.005   0.009   0.013   0.002   0.024   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.060  -0.005  -0.072   0.026   0.005   0.035   0.003   0.038  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.020  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   0.001  -0.003   0.002   0.000   0.003  -0.001   0.002  -0.001   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)        -0.141        -0.049
    CHARGE:  cpu time      0.3720: real time      0.3722
    FORLOC:  cpu time      0.0140: real time      0.0140
    FORNL :  cpu time      1.8699: real time      1.8703
    STRESS:  cpu time      3.1175: real time      3.1180
    FORCOR:  cpu time      0.0465: real time      0.0465
    FORHAR:  cpu time      0.0091: real time      0.0091
    MIXING:  cpu time      0.1096: real time      0.1096
    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   289.56963   289.56963   289.56963
  Ewald   35311.78949 35299.37158-42087.94114   129.84593   105.29587   102.82481
  Hartree 37502.32472 37516.95857-36579.33549    77.03022    53.92740    48.83402
  E(xc)    -592.10899  -592.26097  -598.21765     0.18502     0.21793     0.22420
  Local  -75132.01729-75142.50046 76223.31304  -193.06999  -147.30236  -138.64479
  n-local    -3.43991    -2.33340    -3.84320     3.87418     1.28542     1.31239
  augment   629.30284   629.24743   672.97280    -2.49801    -1.17545    -1.53716
  Kinetic  1975.25573  1982.48382  2093.56665   -15.56960   -12.10372   -13.00952
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.32376   -19.46379    10.08463    -0.20225     0.14511     0.00396
  in kB     -56.67039   -57.08104    29.57498    -0.59312     0.42557     0.01162
  external pressure =      -28.06 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
 -----------------------------------------------------------------------------------------------
   0.125E+00 0.353E-01 0.192E+04   -.140E+00 -.473E-01 -.192E+04   0.919E-02 0.666E-02 -.120E+01   -.252E-05 -.265E-05 0.556E-03
   -.663E-01 0.820E-01 0.192E+04   0.138E+00 -.887E-01 -.192E+04   -.568E-01 0.512E-02 -.110E+01   0.274E-05 0.351E-05 0.556E-03
   0.756E-01 -.111E+00 0.192E+04   -.372E-01 0.149E+00 -.192E+04   -.174E-01 -.308E-01 -.127E+01   0.534E-05 0.676E-06 0.552E-03
   -.571E-02 0.728E-02 0.192E+04   0.344E-01 -.122E-01 -.192E+04   -.398E-01 -.120E-02 -.207E+01   -.517E-05 -.192E-05 0.553E-03
   0.486E+00 0.244E+01 0.216E+03   -.494E+00 -.274E+01 -.215E+03   0.222E-01 0.260E+00 0.101E+01   0.671E-05 0.217E-04 0.101E-02
   0.474E+00 -.952E+00 0.216E+03   -.427E+00 0.926E+00 -.216E+03   -.595E-01 0.521E-01 0.105E+01   -.678E-05 0.573E-05 0.102E-02
   -.257E+01 -.711E+00 0.214E+03   0.287E+01 0.925E+00 -.214E+03   -.259E+00 -.244E+00 0.998E+00   -.134E-04 -.175E-04 0.101E-02
   0.340E+01 -.737E+00 0.216E+03   -.361E+01 0.871E+00 -.215E+03   0.152E+00 -.109E+00 0.999E+00   0.136E-04 -.998E-05 0.100E-02
   0.154E+02 0.140E+02 -.133E+04   -.153E+02 -.139E+02 0.134E+04   -.314E-01 -.634E-01 -.108E+01   0.453E-05 0.224E-05 0.534E-03
   -.131E+02 0.464E+01 -.145E+04   0.131E+02 -.472E+01 0.145E+04   0.750E-01 0.820E-01 0.343E+00   -.352E-05 -.252E-05 0.554E-03
   -.818E+01 -.179E+02 -.145E+04   0.812E+01 0.181E+02 0.145E+04   0.591E-01 -.172E+00 0.114E+01   -.252E-05 -.102E-05 0.552E-03
   0.614E+01 -.113E+01 -.146E+04   -.611E+01 0.115E+01 0.146E+04   -.412E-01 -.103E-01 0.760E+00   0.247E-05 0.340E-05 0.553E-03
   0.125E+03 0.147E+03 -.127E+04   -.150E+03 -.176E+03 0.128E+04   0.244E+02 0.286E+02 -.614E+01   0.147E-04 0.166E-04 -.244E-04
   -.739E+02 -.163E+03 -.135E+04   0.571E+02 0.205E+03 0.136E+04   0.169E+02 -.418E+02 -.160E+02   -.181E-04 -.208E-04 -.124E-03
   -.873E+02 0.267E+02 -.218E+03   0.947E+02 -.299E+02 0.218E+03   -.740E+01 0.328E+01 -.283E+00   -.106E-04 0.277E-05 -.219E-04
 -----------------------------------------------------------------------------------------------
   -.337E+02 0.101E+02 0.229E+02   -.426E-13 -.711E-14 0.455E-12   0.337E+02 -.101E+02 -.229E+02   -.124E-04 0.242E-06 0.829E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.005161     -0.005403     -1.024197
      4.15779      0.80017      8.00000         0.014955     -0.001684     -0.939329
      2.77186      3.20067      8.00000         0.021032      0.007095     -1.059010
      5.54372      3.20067      8.00000        -0.011082     -0.006117     -1.478700
      5.54372      1.60033     10.26321         0.014414     -0.039193      1.191786
      2.77186      1.60033     10.26321        -0.012389      0.025540      1.007328
      6.92965      4.00083     10.26321         0.044596     -0.029385      1.180460
      4.15779      4.00083     10.26321        -0.059473      0.024706      1.118123
      5.49663      0.00501     12.75446         0.009081      0.023370     -0.030811
      5.49948      4.80010     12.66157        -0.001579      0.003497      0.001484
      6.88143      2.40146     12.67682         0.000648      0.007682     -0.001586
      4.11424      2.40399     12.66516        -0.003429      0.007731      0.000420
      8.24364      4.72778     14.77660        -0.150110     -0.197115     -0.049909
      0.71539      0.92010     15.39450         0.125949      0.182081      0.084150
      1.61167      0.50627     15.41902         0.012547     -0.002807     -0.000209
 -----------------------------------------------------------------------------------
    total drift:                               -0.000714      0.000280     -0.000477


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73682139 eV

  energy  without entropy=      -84.71269769  energy(sigma->0) =      -84.72475954
 d Force =-0.9866016E-04[-0.521E-02, 0.501E-02]  d Energy =-0.1855018E-04-0.801E-04
 d Force =-0.4829466E+01[-0.489E+01,-0.477E+01]  d Ewald  =-0.4829201E+01-0.265E-03
 


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


    POTLOK:  cpu time      2.2966: real time      2.2977


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


 Finite differences progress:
  Degree of freedom:   2/  9
  Displacement:        1/  2
  Total:               3/ 18
      MLFF:  cpu time      0.0006: real time      0.0015
    WAVPRE:  cpu time      0.2880: real time      0.2883
    FEWALD:  cpu time      0.0088: real time      0.0088
    ORTHCH:  cpu time      0.2951: real time      0.2951
     LOOP+:  cpu time    103.7122: real time    103.7665


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




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


    POTLOK:  cpu time      0.1102: real time      0.1103
    SETDIJ:  cpu time      2.1686: real time      2.1692
     EDDAV:  cpu time      1.2634: real time      1.2639
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.2768: real time      0.2768
    MIXING:  cpu time      0.0659: real time      0.0659
    --------------------------------------------
      LOOP:  cpu time      3.8856: real time      3.8868

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2740863E-02  (-0.4692709E+00)
 number of electron     133.0000011 magnetization       1.1196683
 augmentation part       38.4757176 magnetization       0.5775135

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014478 electrons x Angstroem
 Tr[quadrupol]      -643.412134

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000035 eV
 added-field ion interaction          0.333514 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66648E-01    rms(broyden)= 0.66276E-01
  rms(prec ) = 0.68167E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.90311317
  Ewald energy   TEWEN  =     28517.98920186
  -Hartree energ DENC   =    -38435.81905165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69953804
  PAW double counting   =     11458.38913680   -11153.86763823
  entropy T*S    EENTRO =        -0.02407572
  eigenvalues    EBANDS =      -482.58026410
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73408047 eV

  energy without entropy =      -84.71000475  energy(sigma->0) =      -84.72204261


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




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


    POTLOK:  cpu time      0.0890: real time      0.0891
    SETDIJ:  cpu time      2.1694: real time      2.1704
     EDDAV:  cpu time      1.2930: real time      1.2933
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2713: real time      0.2715
    MIXING:  cpu time      0.0692: real time      0.0692
    --------------------------------------------
      LOOP:  cpu time      3.8925: real time      3.8941

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.2827528E-02  (-0.5718404E-02)
 number of electron     133.0000011 magnetization       1.1213014
 augmentation part       38.4760200 magnetization       0.5730916

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010462 electrons x Angstroem
 Tr[quadrupol]      -643.386934

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.241004 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35457E-01    rms(broyden)= 0.35409E-01
  rms(prec ) = 0.37061E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0843
  1.0843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81061913
  Ewald energy   TEWEN  =     28517.98920186
  -Hartree energ DENC   =    -38434.83270557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.67373022
  PAW double counting   =     11455.62012958   -11151.09805237
  entropy T*S    EENTRO =        -0.02400407
  eigenvalues    EBANDS =      -483.45178612
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73690799 eV

  energy without entropy =      -84.71290392  energy(sigma->0) =      -84.72490596


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




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


    POTLOK:  cpu time      0.0985: real time      0.0986
    SETDIJ:  cpu time      2.1569: real time      2.1576
     EDDAV:  cpu time      1.3345: real time      1.3349
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2714: real time      0.2715
    MIXING:  cpu time      0.0676: real time      0.0676
    --------------------------------------------
      LOOP:  cpu time      3.9295: real time      3.9308

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.3765679E-03  (-0.6883728E-03)
 number of electron     133.0000011 magnetization       1.1220843
 augmentation part       38.4827596 magnetization       0.5776267

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.015051 electrons x Angstroem
 Tr[quadrupol]      -643.363881

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000038 eV
 added-field ion interaction          0.346706 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31899E-01    rms(broyden)= 0.31896E-01
  rms(prec ) = 0.38970E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9075
  1.3762  0.4388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.91630187
  Ewald energy   TEWEN  =     28517.98920186
  -Hartree energ DENC   =    -38434.10287379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.67233784
  PAW double counting   =     11453.25637444   -11148.73874965
  entropy T*S    EENTRO =        -0.02447498
  eigenvalues    EBANDS =      -484.28136151
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73728456 eV

  energy without entropy =      -84.71280959  energy(sigma->0) =      -84.72504707


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




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


    POTLOK:  cpu time      0.0975: real time      0.0976
    SETDIJ:  cpu time      2.1549: real time      2.1553
     EDDAV:  cpu time      1.3435: real time      1.3439
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3021: real time      0.3023
    MIXING:  cpu time      0.0685: real time      0.0685
    --------------------------------------------
      LOOP:  cpu time      3.9671: real time      3.9682

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.1467502E-02  (-0.1783145E-02)
 number of electron     133.0000011 magnetization       1.1227630
 augmentation part       38.4802603 magnetization       0.5807008

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000435 electrons x Angstroem
 Tr[quadrupol]      -643.360758

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.010016 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37132E-01    rms(broyden)= 0.37129E-01
  rms(prec ) = 0.52721E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9614
  2.0045  0.6616  0.2182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.57964970
  Ewald energy   TEWEN  =     28517.98920186
  -Hartree energ DENC   =    -38434.30786453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66992184
  PAW double counting   =     11452.50458522   -11147.98066375
  entropy T*S    EENTRO =        -0.02340665
  eigenvalues    EBANDS =      -483.74613511
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73875206 eV

  energy without entropy =      -84.71534541  energy(sigma->0) =      -84.72704874


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




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


    POTLOK:  cpu time      0.1128: real time      0.1128
    SETDIJ:  cpu time      2.1874: real time      2.1879
     EDDAV:  cpu time      1.3262: real time      1.3266
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2867: real time      0.2868
    MIXING:  cpu time      0.0708: real time      0.0708
    --------------------------------------------
      LOOP:  cpu time      3.9845: real time      3.9855

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1916061E-02  (-0.1102127E-02)
 number of electron     133.0000011 magnetization       1.1233145
 augmentation part       38.4792342 magnetization       0.5774219

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012084 electrons x Angstroem
 Tr[quadrupol]      -643.361296

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000024 eV
 added-field ion interaction          0.278369 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12334E-01    rms(broyden)= 0.12326E-01
  rms(prec ) = 0.16593E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8900
  2.1906  0.7122  0.4687  0.1885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.84797827
  Ewald energy   TEWEN  =     28517.98920186
  -Hartree energ DENC   =    -38433.99537326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66116637
  PAW double counting   =     11451.35439467   -11146.82094796
  entropy T*S    EENTRO =        -0.02437628
  eigenvalues    EBANDS =      -484.32483903
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73683600 eV

  energy without entropy =      -84.71245972  energy(sigma->0) =      -84.72464786


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




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


    POTLOK:  cpu time      0.1009: real time      0.1009
    SETDIJ:  cpu time      2.1937: real time      2.1942
     EDDAV:  cpu time      1.3574: real time      1.3578
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2734: real time      0.2734
    MIXING:  cpu time      0.0713: real time      0.0713
    --------------------------------------------
      LOOP:  cpu time      3.9974: real time      3.9983

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.2182635E-03  (-0.1131061E-03)
 number of electron     133.0000011 magnetization       1.1238365
 augmentation part       38.4799896 magnetization       0.5781394

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008488 electrons x Angstroem
 Tr[quadrupol]      -643.350469

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction          0.195524 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59164E-02    rms(broyden)= 0.59155E-02
  rms(prec ) = 0.63589E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8689
  2.3203  0.8481  0.6099  0.1849  0.3814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.76514521
  Ewald energy   TEWEN  =     28517.98920186
  -Hartree energ DENC   =    -38433.83763876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66352789
  PAW double counting   =     11450.82187049   -11146.28858864
  entropy T*S    EENTRO =        -0.02407056
  eigenvalues    EBANDS =      -484.40202459
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73661774 eV

  energy without entropy =      -84.71254718  energy(sigma->0) =      -84.72458246


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




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


    POTLOK:  cpu time      0.1002: real time      0.1002
    SETDIJ:  cpu time      2.1920: real time      2.1925
     EDDAV:  cpu time      1.3367: real time      1.3371
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2679: real time      0.2679
    MIXING:  cpu time      0.0723: real time      0.0723
    --------------------------------------------
      LOOP:  cpu time      3.9697: real time      3.9707

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1766115E-05  (-0.1065043E-04)
 number of electron     133.0000011 magnetization       1.1241982
 augmentation part       38.4796847 magnetization       0.5795078

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008309 electrons x Angstroem
 Tr[quadrupol]      -643.348731

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.191412 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22170E-02    rms(broyden)= 0.22166E-02
  rms(prec ) = 0.24379E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8656
  2.3553  1.0255  0.1848  0.6691  0.5792  0.3796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.76103446
  Ewald energy   TEWEN  =     28517.98920186
  -Hartree energ DENC   =    -38433.82021619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66445356
  PAW double counting   =     11450.65143873   -11146.11819189
  entropy T*S    EENTRO =        -0.02407481
  eigenvalues    EBANDS =      -484.41622105
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73661597 eV

  energy without entropy =      -84.71254117  energy(sigma->0) =      -84.72457857


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




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


    POTLOK:  cpu time      0.0988: real time      0.0989
    SETDIJ:  cpu time      2.1907: real time      2.1919
     EDDAV:  cpu time      1.3603: real time      1.3606
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2727: real time      0.2728
    MIXING:  cpu time      0.0737: real time      0.0737
    --------------------------------------------
      LOOP:  cpu time      3.9968: real time      3.9985

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.1788360E-04  (-0.1030517E-05)
 number of electron     133.0000011 magnetization       1.1245916
 augmentation part       38.4794114 magnetization       0.5793667

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008040 electrons x Angstroem
 Tr[quadrupol]      -643.347204

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.185204 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16146E-02    rms(broyden)= 0.16146E-02
  rms(prec ) = 0.18643E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8705
  2.3817  1.2959  0.7062  0.7062  0.1847  0.4095  0.4095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75482695
  Ewald energy   TEWEN  =     28517.98920186
  -Hartree energ DENC   =    -38433.78308728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66377239
  PAW double counting   =     11450.52580831   -11145.99199240
  entropy T*S    EENTRO =        -0.02409567
  eigenvalues    EBANDS =      -484.44702736
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73663386 eV

  energy without entropy =      -84.71253818  energy(sigma->0) =      -84.72458602


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




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


    POTLOK:  cpu time      0.0991: real time      0.0991
    SETDIJ:  cpu time      2.1897: real time      2.1902
     EDDAV:  cpu time      1.3551: real time      1.3555
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2733: real time      0.2734
    MIXING:  cpu time      0.0745: real time      0.0745
    --------------------------------------------
      LOOP:  cpu time      3.9923: real time      3.9933

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.1444944E-04  (-0.7259270E-06)
 number of electron     133.0000011 magnetization       1.1251225
 augmentation part       38.4794021 magnetization       0.5801331

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007794 electrons x Angstroem
 Tr[quadrupol]      -643.345225

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000010 eV
 added-field ion interaction          0.179533 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11587E-02    rms(broyden)= 0.11587E-02
  rms(prec ) = 0.13365E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9547
  2.5006  1.8890  1.0175  0.7438  0.5628  0.1847  0.3877  0.3512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.74915598
  Ewald energy   TEWEN  =     28517.98920186
  -Hartree energ DENC   =    -38433.73453797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66321844
  PAW double counting   =     11450.40142755   -11145.86744394
  entropy T*S    EENTRO =        -0.02407915
  eigenvalues    EBANDS =      -484.48955043
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73664831 eV

  energy without entropy =      -84.71256916  energy(sigma->0) =      -84.72460873


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




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


    POTLOK:  cpu time      0.0988: real time      0.0989
    SETDIJ:  cpu time      2.1887: real time      2.1893
     EDDAV:  cpu time      1.3406: real time      1.3409
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2731: real time      0.2732
    MIXING:  cpu time      0.0759: real time      0.0759
    --------------------------------------------
      LOOP:  cpu time      3.9777: real time      3.9787

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.2179829E-04  (-0.3086011E-06)
 number of electron     133.0000011 magnetization       1.1253736
 augmentation part       38.4795294 magnetization       0.5799812

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007350 electrons x Angstroem
 Tr[quadrupol]      -643.341827

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.169301 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41000E-03    rms(broyden)= 0.40997E-03
  rms(prec ) = 0.53831E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9414
  2.5470  1.9873  1.0220  0.1847  0.6947  0.6474  0.6474  0.4044  0.3380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.73892514
  Ewald energy   TEWEN  =     28517.98920186
  -Hartree energ DENC   =    -38433.65906421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66281553
  PAW double counting   =     11450.24135271   -11145.70747888
  entropy T*S    EENTRO =        -0.02410105
  eigenvalues    EBANDS =      -484.55428055
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73667010 eV

  energy without entropy =      -84.71256906  energy(sigma->0) =      -84.72461958


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




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


    POTLOK:  cpu time      0.1010: real time      0.1011
    SETDIJ:  cpu time      2.1930: real time      2.1935
     EDDAV:  cpu time      1.3455: real time      1.3459
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2743: real time      0.2744
    MIXING:  cpu time      0.0773: real time      0.0773
    --------------------------------------------
      LOOP:  cpu time      3.9918: real time      3.9928

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.7087649E-05  (-0.5224753E-07)
 number of electron     133.0000011 magnetization       1.1255793
 augmentation part       38.4795043 magnetization       0.5803990

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007161 electrons x Angstroem
 Tr[quadrupol]      -643.340696

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.164968 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30305E-03    rms(broyden)= 0.30304E-03
  rms(prec ) = 0.41662E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9091
  2.5625  2.0357  0.9385  0.9385  0.7171  0.1847  0.5492  0.4165  0.4165  0.3325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.73459260
  Ewald energy   TEWEN  =     28517.98920186
  -Hartree energ DENC   =    -38433.63863764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66273489
  PAW double counting   =     11450.23277506   -11145.69889433
  entropy T*S    EENTRO =        -0.02409357
  eigenvalues    EBANDS =      -484.57031542
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73667719 eV

  energy without entropy =      -84.71258362  energy(sigma->0) =      -84.72463041


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




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


    POTLOK:  cpu time      0.1110: real time      0.1110
    SETDIJ:  cpu time      2.1826: real time      2.1831
     EDDAV:  cpu time      1.1565: real time      1.1568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2697: real time      0.2698
    MIXING:  cpu time      0.0900: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time      3.8105: real time      3.8114

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.7433104E-05  (-0.2815709E-07)
 number of electron     133.0000011 magnetization       1.1259031
 augmentation part       38.4795120 magnetization       0.5805108

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006931 electrons x Angstroem
 Tr[quadrupol]      -643.339440

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.159659 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33071E-03    rms(broyden)= 0.33070E-03
  rms(prec ) = 0.51061E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9191
  2.5997  2.0602  1.1448  1.1448  0.6900  0.6900  0.1847  0.5426  0.4067  0.3358
  0.3109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.72928438
  Ewald energy   TEWEN  =     28517.98920186
  -Hartree energ DENC   =    -38433.61621979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66267545
  PAW double counting   =     11450.22781382   -11145.69393085
  entropy T*S    EENTRO =        -0.02410012
  eigenvalues    EBANDS =      -484.58736873
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73668462 eV

  energy without entropy =      -84.71258450  energy(sigma->0) =      -84.72463456


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




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


    POTLOK:  cpu time      0.1099: real time      0.1100
    SETDIJ:  cpu time      2.1803: real time      2.1807
     EDDAV:  cpu time      1.2351: real time      1.2354
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2955: real time      0.2955
    MIXING:  cpu time      0.0948: real time      0.0949
    --------------------------------------------
      LOOP:  cpu time      3.9162: real time      3.9171

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9007796E-05  (-0.2082662E-07)
 number of electron     133.0000011 magnetization       1.1263962
 augmentation part       38.4794873 magnetization       0.5810323

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006654 electrons x Angstroem
 Tr[quadrupol]      -643.337806

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.153268 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30609E-03    rms(broyden)= 0.30609E-03
  rms(prec ) = 0.47536E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9674
  2.6574  2.1735  1.7740  1.1166  0.7756  0.7756  0.1847  0.5410  0.5410  0.4128
  0.3422  0.3141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.72289371
  Ewald energy   TEWEN  =     28517.98920186
  -Hartree energ DENC   =    -38433.58697998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66251065
  PAW double counting   =     11450.22749438   -11145.69356052
  entropy T*S    EENTRO =        -0.02409552
  eigenvalues    EBANDS =      -484.61011756
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73669363 eV

  energy without entropy =      -84.71259811  energy(sigma->0) =      -84.72464587


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




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


    POTLOK:  cpu time      0.1125: real time      0.1126
    SETDIJ:  cpu time      2.1792: real time      2.1799
     EDDAV:  cpu time      1.2883: real time      1.2887
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2771: real time      0.2772
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      3.9545: real time      3.9558

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1228334E-04  (-0.3770883E-07)
 number of electron     133.0000011 magnetization       1.1267368
 augmentation part       38.4794966 magnetization       0.5813046

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006213 electrons x Angstroem
 Tr[quadrupol]      -643.335141

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.143120 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25730E-03    rms(broyden)= 0.25729E-03
  rms(prec ) = 0.40726E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0077
  3.0908  2.4977  1.8898  0.9886  0.9886  0.7754  0.6822  0.1847  0.5412  0.4199
  0.3866  0.3463  0.3087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.71274716
  Ewald energy   TEWEN  =     28517.98920186
  -Hartree energ DENC   =    -38433.53961184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66226313
  PAW double counting   =     11450.22463641   -11145.69068407
  entropy T*S    EENTRO =        -0.02409843
  eigenvalues    EBANDS =      -484.64711949
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73670592 eV

  energy without entropy =      -84.71260748  energy(sigma->0) =      -84.72465670


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




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


    POTLOK:  cpu time      0.1096: real time      0.1097
    SETDIJ:  cpu time      2.1772: real time      2.1780
     EDDAV:  cpu time      1.2407: real time      1.2411
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2712: real time      0.2714
    MIXING:  cpu time      0.0965: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      3.8960: real time      3.8974

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6833710E-05  (-0.2404972E-07)
 number of electron     133.0000011 magnetization       1.1269864
 augmentation part       38.4795028 magnetization       0.5815210

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005932 electrons x Angstroem
 Tr[quadrupol]      -643.333320

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.136637 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15040E-03    rms(broyden)= 0.15040E-03
  rms(prec ) = 0.24437E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0587
  3.8803  2.5366  1.8944  1.1133  1.1133  0.7569  0.7569  0.1847  0.5726  0.5726
  0.4107  0.3814  0.3389  0.3089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70626432
  Ewald energy   TEWEN  =     28517.98920186
  -Hartree energ DENC   =    -38433.50834086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66210158
  PAW double counting   =     11450.22418579   -11145.69023558
  entropy T*S    EENTRO =        -0.02409898
  eigenvalues    EBANDS =      -484.67175024
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73671275 eV

  energy without entropy =      -84.71261377  energy(sigma->0) =      -84.72466326


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




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


    POTLOK:  cpu time      0.1084: real time      0.1091
    SETDIJ:  cpu time      2.1571: real time      2.1576
     EDDAV:  cpu time      1.1580: real time      1.1584
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2661: real time      0.2661
    MIXING:  cpu time      0.0977: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      3.7879: real time      3.7897

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4097943E-05  (-0.1412957E-07)
 number of electron     133.0000011 magnetization       1.1271773
 augmentation part       38.4795046 magnetization       0.5816654

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005732 electrons x Angstroem
 Tr[quadrupol]      -643.331969

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.132048 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77494E-04    rms(broyden)= 0.77490E-04
  rms(prec ) = 0.11672E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1050
  4.7382  2.5477  1.8981  1.2343  1.2343  0.8177  0.8177  0.1847  0.6141  0.5885
  0.4709  0.4053  0.3787  0.3392  0.3063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70167625
  Ewald energy   TEWEN  =     28517.98920186
  -Hartree energ DENC   =    -38433.48681135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66199792
  PAW double counting   =     11450.22611108   -11145.69215947
  entropy T*S    EENTRO =        -0.02410169
  eigenvalues    EBANDS =      -484.68859080
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73671685 eV

  energy without entropy =      -84.71261516  energy(sigma->0) =      -84.72466600


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




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


    POTLOK:  cpu time      0.1078: real time      0.1079
    SETDIJ:  cpu time      2.1787: real time      2.1807
     EDDAV:  cpu time      1.1585: real time      1.1599
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2957: real time      0.2958
    MIXING:  cpu time      0.0872: real time      0.0874
    --------------------------------------------
      LOOP:  cpu time      3.8286: real time      3.8323

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2545610E-05  (-0.7028199E-08)
 number of electron     133.0000011 magnetization       1.1273474
 augmentation part       38.4795073 magnetization       0.5818051

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005576 electrons x Angstroem
 Tr[quadrupol]      -643.330899

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.128449 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48671E-04    rms(broyden)= 0.48668E-04
  rms(prec ) = 0.65902E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2128
  6.1311  2.5695  2.0444  1.7237  1.0908  0.9059  0.9059  0.7997  0.1847  0.5951
  0.5951  0.4497  0.4052  0.3586  0.3386  0.3064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.69807771
  Ewald energy   TEWEN  =     28517.98920186
  -Hartree energ DENC   =    -38433.47196475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66194317
  PAW double counting   =     11450.22910709   -11145.69515727
  entropy T*S    EENTRO =        -0.02410234
  eigenvalues    EBANDS =      -484.69978420
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73671939 eV

  energy without entropy =      -84.71261705  energy(sigma->0) =      -84.72466822


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




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


    POTLOK:  cpu time      0.0919: real time      0.0919
    SETDIJ:  cpu time      2.1803: real time      2.1808
     EDDAV:  cpu time      1.1512: real time      1.1519
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2933: real time      0.2934
    MIXING:  cpu time      0.0879: real time      0.0879
    --------------------------------------------
      LOOP:  cpu time      3.8053: real time      3.8065

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1677559E-05  (-0.5291508E-08)
 number of electron     133.0000011 magnetization       1.1273898
 augmentation part       38.4795043 magnetization       0.5818328

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005442 electrons x Angstroem
 Tr[quadrupol]      -643.329945

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.125352 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31236E-04    rms(broyden)= 0.31235E-04
  rms(prec ) = 0.41092E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2301
  6.6731  2.5904  2.1859  1.7767  1.0460  1.0118  1.0118  0.1847  0.7478  0.6513
  0.6513  0.5428  0.4400  0.4040  0.3068  0.3377  0.3497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.69498018
  Ewald energy   TEWEN  =     28517.98920186
  -Hartree energ DENC   =    -38433.46166779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66191849
  PAW double counting   =     11450.23348626   -11145.69954210
  entropy T*S    EENTRO =        -0.02410216
  eigenvalues    EBANDS =      -484.70695517
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73672107 eV

  energy without entropy =      -84.71261891  energy(sigma->0) =      -84.72466999


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




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0894: real time      0.0895
    SETDIJ:  cpu time      2.1880: real time      2.1888
     EDDAV:  cpu time      1.0772: real time      1.0774
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2815: real time      0.2816
    MIXING:  cpu time      0.0901: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time      3.7269: real time      3.7282

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.3518580E-06  (-0.6928921E-09)
 number of electron     133.0000011 magnetization       1.1274440
 augmentation part       38.4795045 magnetization       0.5818830

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005417 electrons x Angstroem
 Tr[quadrupol]      -643.329680

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.124788 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22140E-04    rms(broyden)= 0.22140E-04
  rms(prec ) = 0.30016E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2531
  7.1046  2.6379  2.3448  1.8406  1.1518  1.1518  1.0311  0.8003  0.8003  0.1847
  0.6437  0.5501  0.4817  0.4335  0.4054  0.3493  0.3375  0.3067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.69441715
  Ewald energy   TEWEN  =     28517.98920186
  -Hartree energ DENC   =    -38433.45990023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66192683
  PAW double counting   =     11450.23432405   -11145.70038461
  entropy T*S    EENTRO =        -0.02410229
  eigenvalues    EBANDS =      -484.70816354
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73672142 eV

  energy without entropy =      -84.71261914  energy(sigma->0) =      -84.72467028


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




--------------------------------------- Iteration      5(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0885: real time      0.0885
    SETDIJ:  cpu time      2.1924: real time      2.1932
     EDDAV:  cpu time      1.0557: real time      1.0559
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2837: real time      0.2837
    MIXING:  cpu time      0.0921: real time      0.0921
    --------------------------------------------
      LOOP:  cpu time      3.7130: real time      3.7142

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.3791356E-06  (-0.9910019E-09)
 number of electron     133.0000011 magnetization       1.1274914
 augmentation part       38.4795034 magnetization       0.5819159

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005397 electrons x Angstroem
 Tr[quadrupol]      -643.329328

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.124330 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14630E-04    rms(broyden)= 0.14629E-04
  rms(prec ) = 0.18910E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2993
  7.5721  2.9006  2.4958  1.8529  1.4749  1.1359  1.1359  0.8774  0.8774  0.1847
  0.7235  0.5926  0.5926  0.4615  0.4154  0.3990  0.3066  0.3377  0.3500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.69395908
  Ewald energy   TEWEN  =     28517.98920186
  -Hartree energ DENC   =    -38433.45794521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66194179
  PAW double counting   =     11450.23457305   -11145.70064046
  entropy T*S    EENTRO =        -0.02410279
  eigenvalues    EBANDS =      -484.70966847
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73672180 eV

  energy without entropy =      -84.71261901  energy(sigma->0) =      -84.72467041


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




--------------------------------------- Iteration      5(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0889: real time      0.0890
    SETDIJ:  cpu time      2.1945: real time      2.1966
     EDDAV:  cpu time      1.0718: real time      1.0730
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3170: real time      0.3172
    MIXING:  cpu time      0.1011: real time      0.1011
    --------------------------------------------
      LOOP:  cpu time      3.7740: real time      3.7776

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.2912493E-06  (-0.8470953E-09)
 number of electron     133.0000011 magnetization       1.1275116
 augmentation part       38.4795029 magnetization       0.5819305

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005393 electrons x Angstroem
 Tr[quadrupol]      -643.329001

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.124227 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14434E-04    rms(broyden)= 0.14433E-04
  rms(prec ) = 0.23087E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3393
  7.7957  3.5091  2.5322  1.8914  1.8914  1.1429  1.1429  0.9670  0.7985  0.7985
  0.1847  0.6519  0.6519  0.5583  0.4584  0.4138  0.4024  0.3066  0.3378  0.3497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.69385565
  Ewald energy   TEWEN  =     28517.98920186
  -Hartree energ DENC   =    -38433.45667026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66195703
  PAW double counting   =     11450.23365578   -11145.69972975
  entropy T*S    EENTRO =        -0.02410280
  eigenvalues    EBANDS =      -484.71084895
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73672209 eV

  energy without entropy =      -84.71261929  energy(sigma->0) =      -84.72467069


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




--------------------------------------- Iteration      5(  22)  ---------------------------------------


    POTLOK:  cpu time      0.1158: real time      0.1159
    SETDIJ:  cpu time      2.2421: real time      2.2447
     EDDAV:  cpu time      1.0889: real time      1.0893
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3120: real time      0.3120
    MIXING:  cpu time      0.1044: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time      3.8638: real time      3.8671

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1094886E-06  (-0.2341674E-09)
 number of electron     133.0000011 magnetization       1.1275209
 augmentation part       38.4795035 magnetization       0.5819386

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005401 electrons x Angstroem
 Tr[quadrupol]      -643.328846

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.124416 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13403E-04    rms(broyden)= 0.13403E-04
  rms(prec ) = 0.22245E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3543
  7.8880  4.0903  2.5466  2.0580  1.5919  1.5919  1.0666  0.9231  0.8564  0.8564
  0.1847  0.7255  0.6830  0.5590  0.5491  0.4578  0.4140  0.4034  0.3066  0.3496
  0.3378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.69404435
  Ewald energy   TEWEN  =     28517.98920186
  -Hartree energ DENC   =    -38433.45615037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66196318
  PAW double counting   =     11450.23255294   -11145.69862927
  entropy T*S    EENTRO =        -0.02410276
  eigenvalues    EBANDS =      -484.71156149
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73672220 eV

  energy without entropy =      -84.71261944  energy(sigma->0) =      -84.72467082


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




--------------------------------------- Iteration      5(  23)  ---------------------------------------


    POTLOK:  cpu time      0.1128: real time      0.1129
    SETDIJ:  cpu time      2.2269: real time      2.2276
     EDDAV:  cpu time      1.0611: real time      1.0614
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.4015: real time      3.4025

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.6034679E-07  (-0.6859639E-10)
 number of electron     133.0000011 magnetization       1.1275209
 augmentation part       38.4795035 magnetization       0.5819386

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005412 electrons x Angstroem
 Tr[quadrupol]      -643.328760

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.124677 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.69430541
  Ewald energy   TEWEN  =     28517.98920186
  -Hartree energ DENC   =    -38433.45587705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66196634
  PAW double counting   =     11450.23189160   -11145.69796799
  entropy T*S    EENTRO =        -0.02410272
  eigenvalues    EBANDS =      -484.71209907
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73672226 eV

  energy without entropy =      -84.71261954  energy(sigma->0) =      -84.72467090


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.5598       2 -73.5778       3 -73.5757       4 -73.5892       5 -73.9512
       6 -73.7883       7 -73.9385       8 -73.9533       9 -74.4452      10 -73.4785
      11 -73.5114      12 -73.4539      13 -76.5271      14 -76.9159      15 -39.8001
 
 
 
 E-fermi :   0.2309     XC(G=0):  -5.8429     alpha+bet : -5.8273

 val. band max:        0.2309013867   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2407749524   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0098735657
 Fermi energy:         0.2309041161

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.8379      1.00000
      2     -16.2721      1.00000
      3      -9.0183      1.00000
      4      -8.1251      1.00000
      5      -7.3816      1.00000
      6      -6.9041      1.00000
      7      -6.4466      1.00000
      8      -6.4098      1.00000
      9      -6.4025      1.00000
     10      -6.2339      1.00000
     11      -6.1812      1.00000
     12      -6.1776      1.00000
     13      -5.9994      1.00000
     14      -5.7655      1.00000
     15      -5.7466      1.00000
     16      -5.7127      1.00000
     17      -5.6758      1.00000
     18      -5.5620      1.00000
     19      -5.5240      1.00000
     20      -5.3444      1.00000
     21      -4.2243      1.00000
     22      -4.0021      1.00000
     23      -3.9708      1.00000
     24      -3.8028      1.00000
     25      -3.7871      1.00000
     26      -3.7508      1.00000
     27      -3.5965      1.00000
     28      -3.4675      1.00000
     29      -3.4657      1.00000
     30      -3.1559      1.00000
     31      -3.1449      1.00000
     32      -3.0379      1.00000
     33      -3.0331      1.00000
     34      -2.9511      1.00000
     35      -2.7347      1.00000
     36      -2.7115      1.00000
     37      -2.6705      1.00000
     38      -2.5171      1.00000
     39      -2.2267      1.00000
     40      -2.0977      1.00000
     41      -1.9931      1.00000
     42      -1.4976      1.00000
     43      -1.3534      1.00000
     44      -1.2584      1.00000
     45      -1.2563      1.00000
     46      -1.2152      1.00000
     47      -1.2075      1.00000
     48      -1.1769      1.00000
     49      -1.0169      1.00000
     50      -0.8596      1.00000
     51      -0.6213      1.00000
     52      -0.5467      1.00000
     53      -0.3942      1.00000
     54      -0.2105      1.00000
     55      -0.1841      1.00000
     56      -0.0994      1.00000
     57      -0.0345      1.00000
     58      -0.0290      1.00000
     59       0.0346      1.00000
     60       0.0681      1.00000
     61       0.2093      0.72898
     62       0.2309      0.50003
     63       0.2408      0.39005
     64       0.4075      0.00000
     65       0.4162      0.00000
     66       0.4928      0.00000
     67       0.5562      0.00000
     68       0.5582      0.00000
     69       0.5605      0.00000
     70       0.6230      0.00000
     71       1.1538      0.00000
     72       1.2330      0.00000
     73       1.3546      0.00000
     74       1.6473      0.00000
     75       2.7345      0.00000
     76       2.8738      0.00000
     77       2.9304      0.00000
     78       2.9615      0.00000
     79       2.9692      0.00000
     80       3.0061      0.00000
     81       4.4735      0.00000
     82       5.4038      0.00000
     83       5.8429      0.00000
     84       5.9804      0.00000
     85       6.0471      0.00000
     86       6.1313      0.00000
     87       6.2304      0.00000
     88       6.2951      0.00000
     89       6.5087      0.00000
     90       6.5837      0.00000
     91       6.9967      0.00000
     92       7.0555      0.00000
     93       7.8323      0.00000
     94       7.9921      0.00000
     95       8.6977      0.00000
     96       9.3671      0.00000
     97       9.6641      0.00000
     98       9.9768      0.00000
     99      10.0894      0.00000
    100      10.5258      0.00000
    101      10.7928      0.00000
    102      10.9088      0.00000
    103      11.0395      0.00000
    104      11.2426      0.00000
    105      11.3027      0.00000
    106      11.3133      0.00000
    107      11.3909      0.00000
    108      11.7078      0.00000
    109      11.8207      0.00000
    110      11.9930      0.00000
    111      12.1713      0.00000
    112      12.2501      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.8370      1.00000
      2     -16.2748      1.00000
      3      -8.1436      1.00000
      4      -7.1943      1.00000
      5      -7.1443      1.00000
      6      -6.1973      1.00000
      7      -5.9159      1.00000
      8      -5.8020      1.00000
      9      -5.6432      1.00000
     10      -5.5373      1.00000
     11      -5.4502      1.00000
     12      -5.3398      1.00000
     13      -5.3003      1.00000
     14      -5.1627      1.00000
     15      -5.1005      1.00000
     16      -4.8610      1.00000
     17      -4.8382      1.00000
     18      -4.6175      1.00000
     19      -4.5465      1.00000
     20      -4.4487      1.00000
     21      -4.4196      1.00000
     22      -4.1141      1.00000
     23      -4.0795      1.00000
     24      -4.0173      1.00000
     25      -3.9805      1.00000
     26      -3.8993      1.00000
     27      -3.8500      1.00000
     28      -3.6144      1.00000
     29      -3.5390      1.00000
     30      -3.4215      1.00000
     31      -3.2780      1.00000
     32      -3.2144      1.00000
     33      -3.1774      1.00000
     34      -3.1202      1.00000
     35      -3.0279      1.00000
     36      -2.9474      1.00000
     37      -2.8874      1.00000
     38      -2.8533      1.00000
     39      -2.7876      1.00000
     40      -2.7541      1.00000
     41      -2.7262      1.00000
     42      -2.6217      1.00000
     43      -2.4859      1.00000
     44      -2.4452      1.00000
     45      -2.3710      1.00000
     46      -2.0765      1.00000
     47      -1.9964      1.00000
     48      -1.9834      1.00000
     49      -1.8962      1.00000
     50      -1.7083      1.00000
     51      -1.6785      1.00000
     52      -1.5757      1.00000
     53      -1.5694      1.00000
     54      -1.4665      1.00000
     55      -1.4200      1.00000
     56      -1.3025      1.00000
     57      -1.2817      1.00000
     58      -1.1592      1.00000
     59      -0.9862      1.00000
     60      -0.8475      1.00000
     61      -0.7424      1.00000
     62      -0.6689      1.00000
     63      -0.6107      1.00000
     64      -0.4309      1.00000
     65      -0.3140      1.00000
     66      -0.0504      1.00000
     67      -0.0182      1.00000
     68       0.1248      0.99866
     69       0.2085      0.73724
     70       0.2779      0.09175
     71       0.6590      0.00000
     72       1.6195      0.00000
     73       2.1720      0.00000
     74       2.2368      0.00000
     75       2.2745      0.00000
     76       3.0509      0.00000
     77       3.1382      0.00000
     78       4.4238      0.00000
     79       4.7632      0.00000
     80       4.9741      0.00000
     81       4.9898      0.00000
     82       5.7448      0.00000
     83       6.2649      0.00000
     84       7.0523      0.00000
     85       7.4148      0.00000
     86       7.5497      0.00000
     87       7.6209      0.00000
     88       7.6487      0.00000
     89       7.7205      0.00000
     90       8.1177      0.00000
     91       8.1621      0.00000
     92       8.2093      0.00000
     93       8.3537      0.00000
     94       8.8690      0.00000
     95       9.0896      0.00000
     96       9.5913      0.00000
     97       9.6534      0.00000
     98       9.6933      0.00000
     99       9.7736      0.00000
    100      10.0059      0.00000
    101      10.1178      0.00000
    102      10.1827      0.00000
    103      10.5516      0.00000
    104      10.7607      0.00000
    105      10.9646      0.00000
    106      11.1884      0.00000
    107      11.6202      0.00000
    108      11.6696      0.00000
    109      11.9140      0.00000
    110      12.2445      0.00000
    111      12.4767      0.00000
    112      12.6249      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.8363      1.00000
      2     -16.2811      1.00000
      3      -8.1205      1.00000
      4      -7.1810      1.00000
      5      -7.1426      1.00000
      6      -6.1436      1.00000
      7      -5.9189      1.00000
      8      -5.8566      1.00000
      9      -5.5576      1.00000
     10      -5.4953      1.00000
     11      -5.4420      1.00000
     12      -5.3360      1.00000
     13      -5.3340      1.00000
     14      -5.1737      1.00000
     15      -5.1247      1.00000
     16      -4.8597      1.00000
     17      -4.8397      1.00000
     18      -4.6014      1.00000
     19      -4.5456      1.00000
     20      -4.4568      1.00000
     21      -4.4296      1.00000
     22      -4.1381      1.00000
     23      -4.0569      1.00000
     24      -4.0251      1.00000
     25      -3.9711      1.00000
     26      -3.9486      1.00000
     27      -3.8499      1.00000
     28      -3.6644      1.00000
     29      -3.5380      1.00000
     30      -3.4526      1.00000
     31      -3.2956      1.00000
     32      -3.2253      1.00000
     33      -3.2085      1.00000
     34      -3.1513      1.00000
     35      -3.0375      1.00000
     36      -2.8922      1.00000
     37      -2.8587      1.00000
     38      -2.8084      1.00000
     39      -2.7838      1.00000
     40      -2.7607      1.00000
     41      -2.7348      1.00000
     42      -2.6108      1.00000
     43      -2.5119      1.00000
     44      -2.4355      1.00000
     45      -2.3492      1.00000
     46      -2.0163      1.00000
     47      -1.9959      1.00000
     48      -1.9418      1.00000
     49      -1.8286      1.00000
     50      -1.7811      1.00000
     51      -1.6624      1.00000
     52      -1.5791      1.00000
     53      -1.5598      1.00000
     54      -1.4754      1.00000
     55      -1.4518      1.00000
     56      -1.4029      1.00000
     57      -1.2953      1.00000
     58      -1.1614      1.00000
     59      -1.1231      1.00000
     60      -0.7290      1.00000
     61      -0.7157      1.00000
     62      -0.6644      1.00000
     63      -0.6124      1.00000
     64      -0.4761      1.00000
     65      -0.2985      1.00000
     66      -0.0639      1.00000
     67      -0.0050      1.00000
     68       0.1026      0.99986
     69       0.1830      0.91233
     70       0.2989      0.02728
     71       0.6308      0.00000
     72       1.6499      0.00000
     73       2.2093      0.00000
     74       2.2561      0.00000
     75       2.2871      0.00000
     76       3.0949      0.00000
     77       3.1380      0.00000
     78       4.2021      0.00000
     79       4.7399      0.00000
     80       4.9041      0.00000
     81       5.0589      0.00000
     82       5.7784      0.00000
     83       6.3695      0.00000
     84       6.8646      0.00000
     85       7.4299      0.00000
     86       7.5953      0.00000
     87       7.6379      0.00000
     88       7.6791      0.00000
     89       7.7240      0.00000
     90       8.0166      0.00000
     91       8.1316      0.00000
     92       8.1980      0.00000
     93       8.4815      0.00000
     94       8.8112      0.00000
     95       9.1825      0.00000
     96       9.5550      0.00000
     97       9.6409      0.00000
     98       9.6730      0.00000
     99       9.7649      0.00000
    100       9.9982      0.00000
    101      10.0895      0.00000
    102      10.3367      0.00000
    103      10.5500      0.00000
    104      10.7759      0.00000
    105      11.0227      0.00000
    106      11.3159      0.00000
    107      11.5118      0.00000
    108      11.7843      0.00000
    109      11.9322      0.00000
    110      12.2815      0.00000
    111      12.5785      0.00000
    112      12.6594      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.8367      1.00000
      2     -16.2776      1.00000
      3      -8.1357      1.00000
      4      -7.1759      1.00000
      5      -7.1493      1.00000
      6      -6.1548      1.00000
      7      -5.8962      1.00000
      8      -5.8735      1.00000
      9      -5.6124      1.00000
     10      -5.5158      1.00000
     11      -5.4231      1.00000
     12      -5.3349      1.00000
     13      -5.2973      1.00000
     14      -5.1484      1.00000
     15      -5.1039      1.00000
     16      -4.8600      1.00000
     17      -4.8373      1.00000
     18      -4.6240      1.00000
     19      -4.5559      1.00000
     20      -4.4606      1.00000
     21      -4.4224      1.00000
     22      -4.1066      1.00000
     23      -4.0835      1.00000
     24      -4.0200      1.00000
     25      -3.9769      1.00000
     26      -3.9283      1.00000
     27      -3.8661      1.00000
     28      -3.6334      1.00000
     29      -3.5517      1.00000
     30      -3.4356      1.00000
     31      -3.2942      1.00000
     32      -3.2205      1.00000
     33      -3.1955      1.00000
     34      -3.1415      1.00000
     35      -3.0302      1.00000
     36      -2.8908      1.00000
     37      -2.8684      1.00000
     38      -2.8495      1.00000
     39      -2.7862      1.00000
     40      -2.7679      1.00000
     41      -2.7401      1.00000
     42      -2.6110      1.00000
     43      -2.5037      1.00000
     44      -2.4426      1.00000
     45      -2.3513      1.00000
     46      -2.0664      1.00000
     47      -1.9952      1.00000
     48      -1.9815      1.00000
     49      -1.8581      1.00000
     50      -1.7030      1.00000
     51      -1.6429      1.00000
     52      -1.5921      1.00000
     53      -1.5692      1.00000
     54      -1.4671      1.00000
     55      -1.4312      1.00000
     56      -1.4033      1.00000
     57      -1.2910      1.00000
     58      -1.1634      1.00000
     59      -1.1059      1.00000
     60      -0.7603      1.00000
     61      -0.7086      1.00000
     62      -0.6513      1.00000
     63      -0.6055      1.00000
     64      -0.4419      1.00000
     65      -0.3411      1.00000
     66      -0.0516      1.00000
     67       0.0008      1.00000
     68       0.1121      0.99961
     69       0.1967      0.83334
     70       0.2945      0.03598
     71       0.6156      0.00000
     72       1.6906      0.00000
     73       2.1673      0.00000
     74       2.2291      0.00000
     75       2.2824      0.00000
     76       3.0757      0.00000
     77       3.1472      0.00000
     78       4.3221      0.00000
     79       4.6733      0.00000
     80       4.9096      0.00000
     81       5.0863      0.00000
     82       5.6423      0.00000
     83       6.3485      0.00000
     84       6.9595      0.00000
     85       7.4936      0.00000
     86       7.5376      0.00000
     87       7.5995      0.00000
     88       7.6533      0.00000
     89       7.7457      0.00000
     90       8.0871      0.00000
     91       8.1585      0.00000
     92       8.1851      0.00000
     93       8.5252      0.00000
     94       8.9139      0.00000
     95       9.1551      0.00000
     96       9.5059      0.00000
     97       9.6418      0.00000
     98       9.7949      0.00000
     99       9.8359      0.00000
    100       9.9948      0.00000
    101      10.0658      0.00000
    102      10.3784      0.00000
    103      10.5262      0.00000
    104      10.8178      0.00000
    105      11.1155      0.00000
    106      11.3279      0.00000
    107      11.5606      0.00000
    108      11.6491      0.00000
    109      11.7432      0.00000
    110      12.2374      0.00000
    111      12.5228      0.00000
    112      12.6268      0.00000
 Fermi energy:         0.2309041161

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.8310      1.00000
      2     -16.2604      1.00000
      3      -9.0029      1.00000
      4      -8.1192      1.00000
      5      -7.3743      1.00000
      6      -6.8587      1.00000
      7      -6.3772      1.00000
      8      -6.3267      1.00000
      9      -6.3152      1.00000
     10      -6.2028      1.00000
     11      -6.1491      1.00000
     12      -6.1444      1.00000
     13      -5.9795      1.00000
     14      -5.7465      1.00000
     15      -5.7278      1.00000
     16      -5.6812      1.00000
     17      -5.6510      1.00000
     18      -5.5050      1.00000
     19      -5.4689      1.00000
     20      -5.3113      1.00000
     21      -4.2067      1.00000
     22      -3.9788      1.00000
     23      -3.9483      1.00000
     24      -3.7394      1.00000
     25      -3.7255      1.00000
     26      -3.6854      1.00000
     27      -3.5098      1.00000
     28      -3.3498      1.00000
     29      -3.3461      1.00000
     30      -3.1089      1.00000
     31      -3.0931      1.00000
     32      -3.0071      1.00000
     33      -3.0052      1.00000
     34      -2.9099      1.00000
     35      -2.6709      1.00000
     36      -2.6414      1.00000
     37      -2.6177      1.00000
     38      -2.4866      1.00000
     39      -2.1974      1.00000
     40      -2.0727      1.00000
     41      -1.9643      1.00000
     42      -1.4629      1.00000
     43      -1.2768      1.00000
     44      -1.2145      1.00000
     45      -1.1878      1.00000
     46      -1.1650      1.00000
     47      -1.1466      1.00000
     48      -1.1317      1.00000
     49      -0.9430      1.00000
     50      -0.8199      1.00000
     51      -0.5872      1.00000
     52      -0.5213      1.00000
     53      -0.3555      1.00000
     54      -0.1417      1.00000
     55      -0.1191      1.00000
     56      -0.0472      1.00000
     57       0.0144      1.00000
     58       0.0196      1.00000
     59       0.0961      0.99993
     60       0.1343      0.99686
     61       0.3578      0.00017
     62       0.3641      0.00008
     63       0.3741      0.00003
     64       0.4490      0.00000
     65       0.4506      0.00000
     66       0.5449      0.00000
     67       0.5962      0.00000
     68       0.6359      0.00000
     69       0.6409      0.00000
     70       0.6496      0.00000
     71       1.1700      0.00000
     72       1.2395      0.00000
     73       1.3633      0.00000
     74       1.6630      0.00000
     75       2.7707      0.00000
     76       2.9182      0.00000
     77       2.9827      0.00000
     78       2.9951      0.00000
     79       3.0011      0.00000
     80       3.0561      0.00000
     81       4.4801      0.00000
     82       5.4116      0.00000
     83       5.8466      0.00000
     84       6.0002      0.00000
     85       6.0764      0.00000
     86       6.1906      0.00000
     87       6.2624      0.00000
     88       6.3212      0.00000
     89       6.5294      0.00000
     90       6.6311      0.00000
     91       7.0393      0.00000
     92       7.1035      0.00000
     93       7.8561      0.00000
     94       8.0054      0.00000
     95       8.7217      0.00000
     96       9.3773      0.00000
     97       9.6766      0.00000
     98       9.9886      0.00000
     99      10.1079      0.00000
    100      10.5359      0.00000
    101      10.8100      0.00000
    102      10.9235      0.00000
    103      11.0515      0.00000
    104      11.2555      0.00000
    105      11.3106      0.00000
    106      11.3193      0.00000
    107      11.3996      0.00000
    108      11.7162      0.00000
    109      11.8275      0.00000
    110      11.9990      0.00000
    111      12.1800      0.00000
    112      12.2550      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.8300      1.00000
      2     -16.2631      1.00000
      3      -8.1380      1.00000
      4      -7.1744      1.00000
      5      -7.1223      1.00000
      6      -6.1862      1.00000
      7      -5.8957      1.00000
      8      -5.7811      1.00000
      9      -5.6165      1.00000
     10      -5.4841      1.00000
     11      -5.3978      1.00000
     12      -5.2951      1.00000
     13      -5.2625      1.00000
     14      -5.1162      1.00000
     15      -5.0571      1.00000
     16      -4.7760      1.00000
     17      -4.7397      1.00000
     18      -4.5592      1.00000
     19      -4.5040      1.00000
     20      -4.4159      1.00000
     21      -4.3820      1.00000
     22      -4.0831      1.00000
     23      -4.0087      1.00000
     24      -3.9535      1.00000
     25      -3.9274      1.00000
     26      -3.8428      1.00000
     27      -3.7861      1.00000
     28      -3.5682      1.00000
     29      -3.4853      1.00000
     30      -3.3920      1.00000
     31      -3.2406      1.00000
     32      -3.1660      1.00000
     33      -3.1507      1.00000
     34      -3.0754      1.00000
     35      -3.0017      1.00000
     36      -2.9069      1.00000
     37      -2.8466      1.00000
     38      -2.8225      1.00000
     39      -2.7500      1.00000
     40      -2.7173      1.00000
     41      -2.6980      1.00000
     42      -2.5737      1.00000
     43      -2.4402      1.00000
     44      -2.3770      1.00000
     45      -2.2917      1.00000
     46      -2.0265      1.00000
     47      -1.9028      1.00000
     48      -1.8753      1.00000
     49      -1.8528      1.00000
     50      -1.6620      1.00000
     51      -1.6445      1.00000
     52      -1.5487      1.00000
     53      -1.5067      1.00000
     54      -1.4309      1.00000
     55      -1.3659      1.00000
     56      -1.2583      1.00000
     57      -1.2426      1.00000
     58      -1.1007      1.00000
     59      -0.9230      1.00000
     60      -0.7995      1.00000
     61      -0.6822      1.00000
     62      -0.6211      1.00000
     63      -0.5271      1.00000
     64      -0.3781      1.00000
     65      -0.2573      1.00000
     66       0.0035      1.00000
     67       0.0403      1.00000
     68       0.1964      0.83550
     69       0.3308      0.00237
     70       0.3691      0.00005
     71       0.7068      0.00000
     72       1.6693      0.00000
     73       2.2250      0.00000
     74       2.3096      0.00000
     75       2.3363      0.00000
     76       3.0728      0.00000
     77       3.1745      0.00000
     78       4.4434      0.00000
     79       4.7827      0.00000
     80       5.0091      0.00000
     81       5.0225      0.00000
     82       5.7757      0.00000
     83       6.2734      0.00000
     84       7.0599      0.00000
     85       7.4204      0.00000
     86       7.5857      0.00000
     87       7.6505      0.00000
     88       7.6576      0.00000
     89       7.7343      0.00000
     90       8.1317      0.00000
     91       8.1850      0.00000
     92       8.2185      0.00000
     93       8.3762      0.00000
     94       8.8969      0.00000
     95       9.1032      0.00000
     96       9.6012      0.00000
     97       9.6688      0.00000
     98       9.7054      0.00000
     99       9.7921      0.00000
    100      10.0158      0.00000
    101      10.1272      0.00000
    102      10.1926      0.00000
    103      10.5607      0.00000
    104      10.7724      0.00000
    105      10.9734      0.00000
    106      11.1960      0.00000
    107      11.6308      0.00000
    108      11.6779      0.00000
    109      11.9241      0.00000
    110      12.2608      0.00000
    111      12.4948      0.00000
    112      12.6357      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.8293      1.00000
      2     -16.2694      1.00000
      3      -8.1150      1.00000
      4      -7.1619      1.00000
      5      -7.1210      1.00000
      6      -6.1320      1.00000
      7      -5.8975      1.00000
      8      -5.8394      1.00000
      9      -5.5217      1.00000
     10      -5.4576      1.00000
     11      -5.3850      1.00000
     12      -5.3011      1.00000
     13      -5.2885      1.00000
     14      -5.1309      1.00000
     15      -5.0795      1.00000
     16      -4.7728      1.00000
     17      -4.7351      1.00000
     18      -4.5479      1.00000
     19      -4.4991      1.00000
     20      -4.4209      1.00000
     21      -4.3912      1.00000
     22      -4.1119      1.00000
     23      -3.9921      1.00000
     24      -3.9561      1.00000
     25      -3.9256      1.00000
     26      -3.8868      1.00000
     27      -3.7831      1.00000
     28      -3.6213      1.00000
     29      -3.4909      1.00000
     30      -3.4057      1.00000
     31      -3.2705      1.00000
     32      -3.1923      1.00000
     33      -3.1582      1.00000
     34      -3.0985      1.00000
     35      -3.0085      1.00000
     36      -2.8495      1.00000
     37      -2.8231      1.00000
     38      -2.7727      1.00000
     39      -2.7494      1.00000
     40      -2.7301      1.00000
     41      -2.7001      1.00000
     42      -2.5679      1.00000
     43      -2.4690      1.00000
     44      -2.3695      1.00000
     45      -2.2736      1.00000
     46      -1.9337      1.00000
     47      -1.8886      1.00000
     48      -1.8632      1.00000
     49      -1.7976      1.00000
     50      -1.7418      1.00000
     51      -1.6088      1.00000
     52      -1.5562      1.00000
     53      -1.4997      1.00000
     54      -1.4360      1.00000
     55      -1.4171      1.00000
     56      -1.3529      1.00000
     57      -1.2462      1.00000
     58      -1.1058      1.00000
     59      -1.0651      1.00000
     60      -0.6722      1.00000
     61      -0.6318      1.00000
     62      -0.6140      1.00000
     63      -0.5640      1.00000
     64      -0.4193      1.00000
     65      -0.2382      1.00000
     66      -0.0164      1.00000
     67       0.0577      1.00000
     68       0.1701      0.95733
     69       0.3044      0.01881
     70       0.3839      0.00001
     71       0.6904      0.00000
     72       1.7001      0.00000
     73       2.2635      0.00000
     74       2.3256      0.00000
     75       2.3449      0.00000
     76       3.1244      0.00000
     77       3.1653      0.00000
     78       4.2163      0.00000
     79       4.7655      0.00000
     80       4.9399      0.00000
     81       5.0902      0.00000
     82       5.8057      0.00000
     83       6.3805      0.00000
     84       6.8726      0.00000
     85       7.4359      0.00000
     86       7.6022      0.00000
     87       7.6760      0.00000
     88       7.7117      0.00000
     89       7.7339      0.00000
     90       8.0265      0.00000
     91       8.1542      0.00000
     92       8.2169      0.00000
     93       8.5037      0.00000
     94       8.8374      0.00000
     95       9.1941      0.00000
     96       9.5643      0.00000
     97       9.6576      0.00000
     98       9.6879      0.00000
     99       9.7811      0.00000
    100      10.0062      0.00000
    101      10.1026      0.00000
    102      10.3437      0.00000
    103      10.5584      0.00000
    104      10.7881      0.00000
    105      11.0309      0.00000
    106      11.3211      0.00000
    107      11.5211      0.00000
    108      11.7960      0.00000
    109      11.9447      0.00000
    110      12.2982      0.00000
    111      12.5905      0.00000
    112      12.6709      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.8298      1.00000
      2     -16.2659      1.00000
      3      -8.1303      1.00000
      4      -7.1558      1.00000
      5      -7.1280      1.00000
      6      -6.1435      1.00000
      7      -5.8797      1.00000
      8      -5.8477      1.00000
      9      -5.5873      1.00000
     10      -5.4606      1.00000
     11      -5.3738      1.00000
     12      -5.2896      1.00000
     13      -5.2610      1.00000
     14      -5.1037      1.00000
     15      -5.0618      1.00000
     16      -4.7740      1.00000
     17      -4.7368      1.00000
     18      -4.5649      1.00000
     19      -4.5150      1.00000
     20      -4.4266      1.00000
     21      -4.3848      1.00000
     22      -4.0770      1.00000
     23      -4.0132      1.00000
     24      -3.9484      1.00000
     25      -3.9354      1.00000
     26      -3.8706      1.00000
     27      -3.7990      1.00000
     28      -3.5930      1.00000
     29      -3.4993      1.00000
     30      -3.3911      1.00000
     31      -3.2656      1.00000
     32      -3.1855      1.00000
     33      -3.1519      1.00000
     34      -3.0888      1.00000
     35      -3.0027      1.00000
     36      -2.8492      1.00000
     37      -2.8339      1.00000
     38      -2.8178      1.00000
     39      -2.7491      1.00000
     40      -2.7331      1.00000
     41      -2.7073      1.00000
     42      -2.5656      1.00000
     43      -2.4600      1.00000
     44      -2.3744      1.00000
     45      -2.2765      1.00000
     46      -2.0123      1.00000
     47      -1.9007      1.00000
     48      -1.8683      1.00000
     49      -1.8244      1.00000
     50      -1.6564      1.00000
     51      -1.5997      1.00000
     52      -1.5417      1.00000
     53      -1.5285      1.00000
     54      -1.4323      1.00000
     55      -1.3768      1.00000
     56      -1.3708      1.00000
     57      -1.2409      1.00000
     58      -1.1059      1.00000
     59      -1.0494      1.00000
     60      -0.7019      1.00000
     61      -0.6469      1.00000
     62      -0.5970      1.00000
     63      -0.5454      1.00000
     64      -0.3799      1.00000
     65      -0.2802      1.00000
     66      -0.0011      1.00000
     67       0.0604      1.00000
     68       0.1798      0.92593
     69       0.3163      0.00783
     70       0.3837      0.00001
     71       0.6693      0.00000
     72       1.7415      0.00000
     73       2.2100      0.00000
     74       2.3096      0.00000
     75       2.3427      0.00000
     76       3.1017      0.00000
     77       3.1782      0.00000
     78       4.3394      0.00000
     79       4.6998      0.00000
     80       4.9378      0.00000
     81       5.1151      0.00000
     82       5.6755      0.00000
     83       6.3614      0.00000
     84       6.9674      0.00000
     85       7.5015      0.00000
     86       7.5435      0.00000
     87       7.6359      0.00000
     88       7.6827      0.00000
     89       7.7580      0.00000
     90       8.0974      0.00000
     91       8.1785      0.00000
     92       8.2074      0.00000
     93       8.5486      0.00000
     94       8.9417      0.00000
     95       9.1600      0.00000
     96       9.5215      0.00000
     97       9.6608      0.00000
     98       9.8078      0.00000
     99       9.8482      0.00000
    100      10.0102      0.00000
    101      10.0734      0.00000
    102      10.3840      0.00000
    103      10.5348      0.00000
    104      10.8297      0.00000
    105      11.1239      0.00000
    106      11.3356      0.00000
    107      11.5670      0.00000
    108      11.6593      0.00000
    109      11.7543      0.00000
    110      12.2548      0.00000
    111      12.5395      0.00000
    112      12.6397      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
 -6.627   0.004  -0.002  -0.007  -0.001  -6.725   0.003  -0.002
  0.004  -6.449   0.003  -0.003  -0.012   0.003  -6.552   0.003
 -0.002   0.003  -6.434   0.005  -0.002  -0.002   0.003  -6.538
 -0.007  -0.003   0.005  -6.450   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.625  -0.001  -0.012  -0.002
 -6.725   0.003  -0.002  -0.007  -0.001  -6.808   0.003  -0.002
  0.003  -6.552   0.003  -0.003  -0.012   0.003  -6.640   0.003
 -0.002   0.003  -6.538   0.005  -0.002  -0.002   0.003  -6.626
 -0.007  -0.003   0.005  -6.554   0.004  -0.006  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.724  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.003  -0.086
 -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   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.607   0.004   0.003  -0.006   0.001  -6.707   0.004   0.003
  0.004  -6.434   0.004  -0.001  -0.012   0.004  -6.538   0.003
  0.003   0.004  -6.411   0.005   0.001   0.003   0.003  -6.516
 -0.006  -0.001   0.005  -6.433   0.004  -0.006  -0.001   0.005
  0.001  -0.012   0.001   0.004  -6.608   0.001  -0.011   0.001
 -6.707   0.004   0.003  -0.006   0.001  -6.790   0.004   0.003
  0.004  -6.538   0.003  -0.001  -0.011   0.004  -6.626   0.003
  0.003   0.003  -6.516   0.005   0.001   0.003   0.003  -6.605
 -0.006  -0.001   0.005  -6.537   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.708   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.058
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -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   0.006   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
  2.541   0.008  -0.045  -0.187  -0.004  -1.706  -0.005   0.030   0.009   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.615   0.078  -0.073  -0.203  -0.003  -2.680  -0.050   0.049   0.033   0.030  -0.011  -0.278  -0.006  -0.001   0.021
 -0.045   0.078   4.490   0.112  -0.027   0.032  -0.051  -2.938  -0.073   0.019   1.051  -0.175  -0.002  -0.376  -0.002   0.000
 -0.187  -0.073   0.112   4.569   0.004   0.024   0.049  -0.071  -2.650  -0.001   0.040  -0.018  -0.001  -0.005  -0.279  -0.000
 -0.004  -0.203  -0.027   0.004   2.546   0.003   0.021   0.018  -0.003  -1.710  -0.003   0.001  -0.059  -0.003   0.002   0.003
 -1.706  -0.003   0.032   0.024   0.003   2.463   0.002  -0.021   0.106  -0.003   0.002   0.001  -0.000  -0.002   0.055   0.000
 -0.005  -2.680  -0.051   0.049   0.021   0.002   2.631   0.033  -0.034   0.099  -0.016   0.004   0.266   0.004   0.001  -0.019
  0.030  -0.050  -2.938  -0.071   0.018  -0.021   0.033   3.166   0.047  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.009   0.049  -0.073  -2.650  -0.003   0.106  -0.034   0.047   2.610   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.033   0.019  -0.001  -1.710  -0.003   0.099  -0.012   0.001   2.465   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.030   1.051   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.000   0.266   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.279   0.002   0.055   0.001   0.001   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   0.000  -0.000   0.003   0.000  -0.019  -0.000   0.000  -0.003   0.000  -0.000  -0.014  -0.000   0.000   0.001
 -0.000   0.000   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.024   0.139   0.025   0.059  -0.116  -0.014  -0.085  -0.015  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.024   0.068   0.013   0.033   0.015  -0.016  -0.038  -0.008  -0.021  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.139   0.013   0.191   0.004   0.090  -0.093  -0.008  -0.111  -0.002  -0.061   0.021  -0.001  -0.003  -0.008  -0.005   0.000
  0.025   0.033   0.004   0.088   0.008  -0.017  -0.021  -0.002  -0.051  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.059   0.015   0.090   0.008   0.118  -0.040  -0.008  -0.055  -0.005  -0.071   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.016  -0.093  -0.017  -0.040   0.067   0.009   0.056   0.009   0.027  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.014  -0.038  -0.008  -0.021  -0.008   0.009   0.016   0.005   0.013   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.085  -0.008  -0.111  -0.002  -0.055   0.056   0.005   0.059   0.001   0.036  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.021  -0.002  -0.051  -0.005   0.009   0.013   0.001   0.025   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.061  -0.005  -0.071   0.027   0.005   0.036   0.003   0.037  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.021  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   0.001  -0.003   0.002   0.000   0.003  -0.001   0.002  -0.001   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)        -0.023         0.019
    CHARGE:  cpu time      0.3869: real time      0.3873
    FORLOC:  cpu time      0.0140: real time      0.0140
    FORNL :  cpu time      1.8879: real time      1.8883
    STRESS:  cpu time      3.2237: real time      3.2271
    FORCOR:  cpu time      0.0469: real time      0.0469
    FORHAR:  cpu time      0.0091: real time      0.0091
    MIXING:  cpu time      0.1169: real time      0.1169
    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   289.56963   289.56963   289.56963
  Ewald   35306.57150 35303.01886-42091.61661   128.11483   101.21403    98.67617
  Hartree 37496.94846 37516.62114-36580.11419    77.26215    52.95030    47.30967
  E(xc)    -592.03688  -592.16781  -598.12464     0.17500     0.19642     0.21052
  Local  -75122.07355-75145.06114 76227.43013  -191.92316  -142.82132  -133.44390
  n-local    -3.35802    -1.86386    -3.84091     4.01514     1.44550     1.40137
  augment   629.37902   629.04658   672.95946    -2.50645    -1.10580    -1.51690
  Kinetic  1975.46907  1980.98230  2093.54913   -15.60497   -11.81488   -12.76427
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.53076   -19.85429     9.81201    -0.46746     0.06426    -0.12735
  in kB     -57.27745   -58.22626    28.77548    -1.37090     0.18846    -0.37347
  external pressure =      -28.91 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
 -----------------------------------------------------------------------------------------------
   0.125E+00 0.357E-01 0.192E+04   -.141E+00 -.465E-01 -.192E+04   0.993E-02 0.549E-02 -.120E+01   0.399E-05 0.862E-06 -.850E-03
   -.667E-01 0.820E-01 0.192E+04   0.139E+00 -.878E-01 -.192E+04   -.568E-01 0.396E-02 -.110E+01   -.418E-05 0.678E-06 -.851E-03
   0.773E-01 -.110E+00 0.192E+04   -.371E-01 0.148E+00 -.192E+04   -.187E-01 -.312E-01 -.127E+01   0.392E-07 -.330E-05 -.852E-03
   -.835E-02 -.111E-02 0.192E+04   0.342E-01 -.137E-01 -.192E+04   -.374E-01 0.433E-02 -.208E+01   -.381E-06 0.195E-05 -.848E-03
   0.489E+00 0.244E+01 0.216E+03   -.497E+00 -.276E+01 -.215E+03   0.209E-01 0.276E+00 0.998E+00   0.334E-05 -.319E-04 -.152E-02
   0.471E+00 -.918E+00 0.216E+03   -.425E+00 0.891E+00 -.216E+03   -.592E-01 0.514E-01 0.105E+01   -.345E-05 0.687E-05 -.155E-02
   -.256E+01 -.741E+00 0.214E+03   0.286E+01 0.953E+00 -.214E+03   -.255E+00 -.241E+00 0.101E+01   0.343E-04 0.108E-04 -.152E-02
   0.338E+01 -.760E+00 0.216E+03   -.359E+01 0.896E+00 -.215E+03   0.153E+00 -.108E+00 0.100E+01   -.348E-04 0.148E-04 -.152E-02
   0.153E+02 0.114E+02 -.133E+04   -.153E+02 -.114E+02 0.134E+04   -.208E-01 -.532E-01 -.109E+01   -.115E-05 -.510E-05 -.758E-03
   -.131E+02 0.431E+01 -.145E+04   0.131E+02 -.439E+01 0.145E+04   0.743E-01 0.811E-01 0.368E+00   -.155E-05 0.413E-05 -.786E-03
   -.749E+01 -.170E+02 -.145E+04   0.743E+01 0.172E+02 0.145E+04   0.607E-01 -.174E+00 0.117E+01   0.367E-05 0.448E-08 -.783E-03
   0.546E+01 -.292E+00 -.146E+04   -.542E+01 0.296E+00 0.146E+04   -.446E-01 -.267E-02 0.783E+00   -.303E-05 0.470E-06 -.788E-03
   0.120E+03 0.146E+03 -.128E+04   -.143E+03 -.174E+03 0.128E+04   0.231E+02 0.281E+02 -.703E+01   -.252E-04 -.168E-04 0.521E-04
   -.687E+02 -.161E+03 -.134E+04   0.507E+02 0.202E+03 0.136E+04   0.179E+02 -.410E+02 -.151E+02   0.249E-04 0.601E-04 0.218E-03
   -.870E+02 0.265E+02 -.218E+03   0.944E+02 -.298E+02 0.218E+03   -.740E+01 0.328E+01 -.281E+00   0.182E-04 -.370E-05 0.372E-04
 -----------------------------------------------------------------------------------------------
   -.334E+02 0.979E+01 0.228E+02   -.142E-13 -.142E-13 0.568E-13   0.334E+02 -.979E+01 -.228E+02   0.149E-04 0.398E-04 -.123E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.005399     -0.005347     -1.020981
      4.15779      0.80017      8.00000         0.015665     -0.001831     -0.936118
      2.77186      3.20067      8.00000         0.021599      0.006984     -1.058850
      5.54372      3.20067      8.00000        -0.011518     -0.010487     -1.483038
      5.54372      1.60033     10.26321         0.012903     -0.040703      1.204108
      2.77186      1.60033     10.26321        -0.012645      0.025052      1.008420
      6.92965      4.00083     10.26321         0.041945     -0.028842      1.177352
      4.15779      4.00083     10.26321        -0.056437      0.027027      1.115569
      5.49663      0.00501     12.75446        -0.009017     -0.014765      0.028725
      5.49948      4.80010     12.66157        -0.000408      0.003234     -0.001317
      6.88143      2.40146     12.67682        -0.003469      0.001581      0.002487
      4.11424      2.40399     12.66516         0.000411      0.001420      0.000641
      8.24364      4.69778     14.77660         0.139195      0.199285      0.039687
      0.71539      0.92010     15.39450        -0.118585     -0.168574     -0.078510
      1.61167      0.50627     15.41902        -0.014240      0.005967      0.001825
 -----------------------------------------------------------------------------------
    total drift:                               -0.000818      0.000431     -0.000409


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73672226 eV

  energy  without entropy=      -84.71261954  energy(sigma->0) =      -84.72467090
 d Force =-0.3254535E-04[-0.598E-02, 0.591E-02]  d Energy =-0.9913027E-04 0.666E-04
 d Force = 0.5245800E+01[ 0.522E+01, 0.528E+01]  d Ewald  = 0.5246178E+01-0.378E-03
 


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


    POTLOK:  cpu time      2.3618: real time      2.3630


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


 Finite differences progress:
  Degree of freedom:   2/  9
  Displacement:        2/  2
  Total:               4/ 18
      MLFF:  cpu time      0.0006: real time      0.0016
    WAVPRE:  cpu time      0.3059: real time      0.3073
    FEWALD:  cpu time      0.0088: real time      0.0088
    ORTHCH:  cpu time      0.3287: real time      0.3288
     LOOP+:  cpu time    100.1526: real time    100.1962


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




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


    POTLOK:  cpu time      0.1117: real time      0.1118
    SETDIJ:  cpu time      2.2147: real time      2.2158
     EDDAV:  cpu time      1.2877: real time      1.2880
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2754: real time      0.2754
    MIXING:  cpu time      0.0669: real time      0.0669
    --------------------------------------------
      LOOP:  cpu time      3.9570: real time      3.9585

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1682239E-02  (-0.2260248E+00)
 number of electron     133.0000013 magnetization       1.1275875
 augmentation part       38.4870055 magnetization       0.5813252

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005427 electrons x Angstroem
 Tr[quadrupol]      -643.307421

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.125168 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48380E-01    rms(broyden)= 0.48122E-01
  rms(prec ) = 0.49305E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.69479617
  Ewald energy   TEWEN  =     28501.42736186
  -Hartree energ DENC   =    -38416.39832505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.68357492
  PAW double counting   =     11450.23154197   -11145.69761678
  entropy T*S    EENTRO =        -0.02407755
  eigenvalues    EBANDS =      -485.22825487
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73503996 eV

  energy without entropy =      -84.71096241  energy(sigma->0) =      -84.72300119


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




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


    POTLOK:  cpu time      0.0875: real time      0.0876
    SETDIJ:  cpu time      2.1936: real time      2.1942
     EDDAV:  cpu time      1.3180: real time      1.3184
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2695: real time      0.2695
    MIXING:  cpu time      0.0705: real time      0.0705
    --------------------------------------------
      LOOP:  cpu time      3.9397: real time      3.9409

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.1637475E-02  (-0.2777702E-02)
 number of electron     133.0000013 magnetization       1.1268636
 augmentation part       38.4847596 magnetization       0.5840796

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007971 electrons x Angstroem
 Tr[quadrupol]      -643.328305

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.183853 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35223E-01    rms(broyden)= 0.35201E-01
  rms(prec ) = 0.36047E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9844
  0.9844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75347605
  Ewald energy   TEWEN  =     28501.42736186
  -Hartree energ DENC   =    -38416.93830108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.68551815
  PAW double counting   =     11450.24721687   -11145.70136744
  entropy T*S    EENTRO =        -0.02403838
  eigenvalues    EBANDS =      -484.76250282
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73667744 eV

  energy without entropy =      -84.71263906  energy(sigma->0) =      -84.72465825


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




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


    POTLOK:  cpu time      0.0996: real time      0.0997
    SETDIJ:  cpu time      2.1984: real time      2.1991
     EDDAV:  cpu time      1.3486: real time      1.3502
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2770: real time      0.2778
    MIXING:  cpu time      0.0695: real time      0.0699
    --------------------------------------------
      LOOP:  cpu time      3.9937: real time      3.9974

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.2450707E-03  (-0.3190975E-03)
 number of electron     133.0000013 magnetization       1.1267813
 augmentation part       38.4853783 magnetization       0.5796109

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.003925 electrons x Angstroem
 Tr[quadrupol]      -643.328650

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction          0.090531 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23164E-01    rms(broyden)= 0.23161E-01
  rms(prec ) = 0.28184E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0718
  1.6506  0.4930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.66016228
  Ewald energy   TEWEN  =     28501.42736186
  -Hartree energ DENC   =    -38417.19014815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69808576
  PAW double counting   =     11450.15015159   -11145.60251266
  entropy T*S    EENTRO =        -0.02391397
  eigenvalues    EBANDS =      -484.43206858
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73692251 eV

  energy without entropy =      -84.71300854  energy(sigma->0) =      -84.72496552


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




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


    POTLOK:  cpu time      0.1026: real time      0.1028
    SETDIJ:  cpu time      2.2220: real time      2.2232
     EDDAV:  cpu time      1.3497: real time      1.3523
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3307: real time      0.3307
    MIXING:  cpu time      0.0697: real time      0.0698
    --------------------------------------------
      LOOP:  cpu time      4.0753: real time      4.0795

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.2396819E-02  (-0.1615779E-02)
 number of electron     133.0000013 magnetization       1.1268541
 augmentation part       38.4852710 magnetization       0.5807611

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.018638 electrons x Angstroem
 Tr[quadrupol]      -643.341586

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000058 eV
 added-field ion interaction          0.429901 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38725E-01    rms(broyden)= 0.38722E-01
  rms(prec ) = 0.57391E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9482
  1.9984  0.6273  0.2187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.99947688
  Ewald energy   TEWEN  =     28501.42736186
  -Hartree energ DENC   =    -38417.21245076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69784583
  PAW double counting   =     11450.32922956   -11145.77703790
  entropy T*S    EENTRO =        -0.02470788
  eigenvalues    EBANDS =      -484.75499628
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73931933 eV

  energy without entropy =      -84.71461145  energy(sigma->0) =      -84.72696539


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




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


    POTLOK:  cpu time      0.1169: real time      0.1171
    SETDIJ:  cpu time      2.2223: real time      2.2241
     EDDAV:  cpu time      1.3461: real time      1.3472
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2654: real time      0.2654
    MIXING:  cpu time      0.0695: real time      0.0695
    --------------------------------------------
      LOOP:  cpu time      4.0208: real time      4.0239

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.2594439E-02  (-0.1236246E-02)
 number of electron     133.0000013 magnetization       1.1262107
 augmentation part       38.4838226 magnetization       0.5851643

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006854 electrons x Angstroem
 Tr[quadrupol]      -643.343712

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.158096 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11616E-01    rms(broyden)= 0.11613E-01
  rms(prec ) = 0.13997E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8806
  2.2092  0.7171  0.4190  0.1771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.72772147
  Ewald energy   TEWEN  =     28501.42736186
  -Hartree energ DENC   =    -38417.55718972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70110698
  PAW double counting   =     11450.53084303   -11145.97756408
  entropy T*S    EENTRO =        -0.02369297
  eigenvalues    EBANDS =      -484.14127082
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73672489 eV

  energy without entropy =      -84.71303192  energy(sigma->0) =      -84.72487840


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




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


    POTLOK:  cpu time      0.1003: real time      0.1004
    SETDIJ:  cpu time      2.1931: real time      2.1945
     EDDAV:  cpu time      1.3257: real time      1.3261
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2682: real time      0.2682
    MIXING:  cpu time      0.0705: real time      0.0705
    --------------------------------------------
      LOOP:  cpu time      3.9584: real time      3.9603

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.1616842E-03  (-0.5120236E-04)
 number of electron     133.0000013 magnetization       1.1262744
 augmentation part       38.4841621 magnetization       0.5795007

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008667 electrons x Angstroem
 Tr[quadrupol]      -643.345719

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction          0.199918 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58022E-02    rms(broyden)= 0.58018E-02
  rms(prec ) = 0.61055E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8212
  2.3157  0.7956  0.4764  0.1818  0.3362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.76953933
  Ewald energy   TEWEN  =     28501.42736186
  -Hartree energ DENC   =    -38417.55752953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70171688
  PAW double counting   =     11450.54549741   -11145.99207942
  entropy T*S    EENTRO =        -0.02415422
  eigenvalues    EBANDS =      -484.18287488
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73656321 eV

  energy without entropy =      -84.71240899  energy(sigma->0) =      -84.72448610


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1021: real time      0.1022
    SETDIJ:  cpu time      2.1628: real time      2.1634
     EDDAV:  cpu time      1.3596: real time      1.3601
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2701: real time      0.2701
    MIXING:  cpu time      0.0718: real time      0.0719
    --------------------------------------------
      LOOP:  cpu time      3.9670: real time      3.9683

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.1557273E-06  (-0.5969127E-05)
 number of electron     133.0000013 magnetization       1.1260465
 augmentation part       38.4841350 magnetization       0.5817816

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009206 electrons x Angstroem
 Tr[quadrupol]      -643.348322

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.212328 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19805E-02    rms(broyden)= 0.19804E-02
  rms(prec ) = 0.21605E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8068
  2.3679  0.8548  0.5797  0.5464  0.1822  0.3096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78194792
  Ewald energy   TEWEN  =     28501.42736186
  -Hartree energ DENC   =    -38417.59587913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70121156
  PAW double counting   =     11450.57926590   -11146.02538628
  entropy T*S    EENTRO =        -0.02400954
  eigenvalues    EBANDS =      -484.15703500
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73656336 eV

  energy without entropy =      -84.71255382  energy(sigma->0) =      -84.72455859


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0978: real time      0.0979
    SETDIJ:  cpu time      2.1716: real time      2.1722
     EDDAV:  cpu time      1.3209: real time      1.3215
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2704: real time      0.2704
    MIXING:  cpu time      0.0729: real time      0.0729
    --------------------------------------------
      LOOP:  cpu time      3.9342: real time      3.9355

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.2505403E-06  (-0.1180489E-05)
 number of electron     133.0000013 magnetization       1.1258840
 augmentation part       38.4844172 magnetization       0.5809272

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009190 electrons x Angstroem
 Tr[quadrupol]      -643.348874

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.211979 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13141E-02    rms(broyden)= 0.13141E-02
  rms(prec ) = 0.13708E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8533
  2.4066  1.2596  0.7008  0.7008  0.4199  0.1827  0.3029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78159898
  Ewald energy   TEWEN  =     28501.42736186
  -Hartree energ DENC   =    -38417.59383738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70085664
  PAW double counting   =     11450.58436667   -11146.03040980
  entropy T*S    EENTRO =        -0.02402772
  eigenvalues    EBANDS =      -484.15843172
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73656311 eV

  energy without entropy =      -84.71253539  energy(sigma->0) =      -84.72454925


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0978: real time      0.0979
    SETDIJ:  cpu time      2.1914: real time      2.1921
     EDDAV:  cpu time      1.3369: real time      1.3372
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2754: real time      0.2754
    MIXING:  cpu time      0.0752: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time      3.9774: real time      3.9786

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.7446317E-05  (-0.4425391E-06)
 number of electron     133.0000013 magnetization       1.1256742
 augmentation part       38.4845307 magnetization       0.5810558

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009508 electrons x Angstroem
 Tr[quadrupol]      -643.350651

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.219303 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86993E-03    rms(broyden)= 0.86991E-03
  rms(prec ) = 0.97357E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9041
  2.4983  1.6102  0.9359  0.8050  0.1827  0.4984  0.3007  0.4015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78892109
  Ewald energy   TEWEN  =     28501.42736186
  -Hartree energ DENC   =    -38417.62437223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70083808
  PAW double counting   =     11450.63964220   -11146.08558419
  entropy T*S    EENTRO =        -0.02402417
  eigenvalues    EBANDS =      -484.13531255
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73657056 eV

  energy without entropy =      -84.71254638  energy(sigma->0) =      -84.72455847


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0995: real time      0.0996
    SETDIJ:  cpu time      2.2002: real time      2.2009
     EDDAV:  cpu time      1.3405: real time      1.3410
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2753: real time      0.2753
    MIXING:  cpu time      0.0762: real time      0.0762
    --------------------------------------------
      LOOP:  cpu time      3.9925: real time      3.9937

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.6422764E-05  (-0.1702130E-06)
 number of electron     133.0000013 magnetization       1.1255936
 augmentation part       38.4846203 magnetization       0.5807468

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009811 electrons x Angstroem
 Tr[quadrupol]      -643.352263

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.226297 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52157E-03    rms(broyden)= 0.52154E-03
  rms(prec ) = 0.65235E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8902
  2.5477  1.7958  1.0371  0.7816  0.1827  0.4976  0.4976  0.3721  0.2996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79591416
  Ewald energy   TEWEN  =     28501.42736186
  -Hartree energ DENC   =    -38417.65693700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70121483
  PAW double counting   =     11450.69138233   -11146.13709889
  entropy T*S    EENTRO =        -0.02403807
  eigenvalues    EBANDS =      -484.11033554
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73657698 eV

  energy without entropy =      -84.71253891  energy(sigma->0) =      -84.72455794


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0988: real time      0.0989
    SETDIJ:  cpu time      2.1966: real time      2.1974
     EDDAV:  cpu time      1.3083: real time      1.3087
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.2799: real time      0.2799
    MIXING:  cpu time      0.0778: real time      0.0778
    --------------------------------------------
      LOOP:  cpu time      3.9620: real time      3.9634

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.3966816E-05  (-0.5833169E-07)
 number of electron     133.0000013 magnetization       1.1254864
 augmentation part       38.4845866 magnetization       0.5807281

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009961 electrons x Angstroem
 Tr[quadrupol]      -643.353198

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.229760 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30887E-03    rms(broyden)= 0.30887E-03
  rms(prec ) = 0.46163E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9015
  2.5793  1.9470  1.0885  0.8166  0.8166  0.1827  0.5233  0.4188  0.2980  0.3441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79937700
  Ewald energy   TEWEN  =     28501.42736186
  -Hartree energ DENC   =    -38417.67511942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70128590
  PAW double counting   =     11450.70998537   -11146.15553364
  entropy T*S    EENTRO =        -0.02403132
  eigenvalues    EBANDS =      -484.09586607
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73658095 eV

  energy without entropy =      -84.71254962  energy(sigma->0) =      -84.72456529


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1113: real time      0.1114
    SETDIJ:  cpu time      2.1957: real time      2.1963
     EDDAV:  cpu time      1.0841: real time      1.0844
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2780: real time      0.2781
    MIXING:  cpu time      0.0901: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time      3.7598: real time      3.7611

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.5088223E-05  (-0.1127913E-07)
 number of electron     133.0000013 magnetization       1.1254010
 augmentation part       38.4845478 magnetization       0.5806408

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010140 electrons x Angstroem
 Tr[quadrupol]      -643.354370

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.233884 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20390E-03    rms(broyden)= 0.20389E-03
  rms(prec ) = 0.34885E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9043
  2.6055  2.0038  1.1767  0.9726  0.7842  0.6559  0.1827  0.5212  0.4077  0.2986
  0.3383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80350041
  Ewald energy   TEWEN  =     28501.42736186
  -Hartree energ DENC   =    -38417.69756289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70136305
  PAW double counting   =     11450.72387548   -11146.16929949
  entropy T*S    EENTRO =        -0.02403100
  eigenvalues    EBANDS =      -484.07775280
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73658603 eV

  energy without entropy =      -84.71255503  energy(sigma->0) =      -84.72457053


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1149: real time      0.1150
    SETDIJ:  cpu time      2.1998: real time      2.2014
     EDDAV:  cpu time      1.0955: real time      1.0958
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3081: real time      0.3082
    MIXING:  cpu time      0.0958: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time      3.8147: real time      3.8169

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.4209418E-05  (-0.5014835E-08)
 number of electron     133.0000013 magnetization       1.1252437
 augmentation part       38.4845639 magnetization       0.5804901

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010277 electrons x Angstroem
 Tr[quadrupol]      -643.355185

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.237040 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16209E-03    rms(broyden)= 0.16208E-03
  rms(prec ) = 0.26874E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9302
  2.6285  2.1189  1.5291  1.0363  0.8023  0.8023  0.1827  0.5144  0.5144  0.3952
  0.2989  0.3396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80665567
  Ewald energy   TEWEN  =     28501.42736186
  -Hartree energ DENC   =    -38417.71220341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70148549
  PAW double counting   =     11450.72670287   -11146.17213544
  entropy T*S    EENTRO =        -0.02403021
  eigenvalues    EBANDS =      -484.06638644
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73659024 eV

  energy without entropy =      -84.71256004  energy(sigma->0) =      -84.72457514


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1146: real time      0.1147
    SETDIJ:  cpu time      2.1959: real time      2.1965
     EDDAV:  cpu time      1.1950: real time      1.1953
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2730: real time      0.2731
    MIXING:  cpu time      0.0955: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time      3.8747: real time      3.8758

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.7425420E-05  (-0.1144587E-07)
 number of electron     133.0000013 magnetization       1.1251164
 augmentation part       38.4845548 magnetization       0.5804106

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010574 electrons x Angstroem
 Tr[quadrupol]      -643.356883

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.243882 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15394E-03    rms(broyden)= 0.15393E-03
  rms(prec ) = 0.24566E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9691
  2.7653  2.5066  1.8006  1.0531  0.8703  0.8703  0.1827  0.5923  0.5419  0.4221
  0.2991  0.3591  0.3349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81349697
  Ewald energy   TEWEN  =     28501.42736186
  -Hartree energ DENC   =    -38417.74113611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70163373
  PAW double counting   =     11450.73326932   -11146.17869881
  entropy T*S    EENTRO =        -0.02403001
  eigenvalues    EBANDS =      -484.04445398
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73659767 eV

  energy without entropy =      -84.71256766  energy(sigma->0) =      -84.72458266


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




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1109
    SETDIJ:  cpu time      2.1886: real time      2.1891
     EDDAV:  cpu time      1.1147: real time      1.1149
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2692: real time      0.2693
    MIXING:  cpu time      0.0942: real time      0.0943
    --------------------------------------------
      LOOP:  cpu time      3.7782: real time      3.7792

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.4857138E-05  (-0.6276407E-08)
 number of electron     133.0000013 magnetization       1.1250116
 augmentation part       38.4845488 magnetization       0.5803101

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010801 electrons x Angstroem
 Tr[quadrupol]      -643.358216

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.249122 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11080E-03    rms(broyden)= 0.11079E-03
  rms(prec ) = 0.18712E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0104
  3.3868  2.5624  1.8689  1.0986  1.0986  0.7450  0.7450  0.1827  0.5602  0.5040
  0.2988  0.3983  0.3640  0.3330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81873637
  Ewald energy   TEWEN  =     28501.42736186
  -Hartree energ DENC   =    -38417.76263853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70171687
  PAW double counting   =     11450.73562734   -11146.18105542
  entropy T*S    EENTRO =        -0.02402909
  eigenvalues    EBANDS =      -484.02828129
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73660253 eV

  energy without entropy =      -84.71257344  energy(sigma->0) =      -84.72458798


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




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1088: real time      0.1089
    SETDIJ:  cpu time      2.1902: real time      2.1909
     EDDAV:  cpu time      1.0698: real time      1.0701
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2690: real time      0.2690
    MIXING:  cpu time      0.0988: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time      3.7372: real time      3.7383

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.3401976E-05  (-0.5060646E-08)
 number of electron     133.0000013 magnetization       1.1249303
 augmentation part       38.4845548 magnetization       0.5802469

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010977 electrons x Angstroem
 Tr[quadrupol]      -643.359300

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000020 eV
 added-field ion interaction          0.253181 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64342E-04    rms(broyden)= 0.64341E-04
  rms(prec ) = 0.10738E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0612
  4.1550  2.5585  1.9183  1.3535  1.1418  0.7990  0.7990  0.1827  0.5620  0.5620
  0.5011  0.2988  0.3974  0.3362  0.3524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.82279420
  Ewald energy   TEWEN  =     28501.42736186
  -Hartree energ DENC   =    -38417.77858848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70177337
  PAW double counting   =     11450.73347723   -11146.17892161
  entropy T*S    EENTRO =        -0.02402791
  eigenvalues    EBANDS =      -484.01643396
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73660593 eV

  energy without entropy =      -84.71257802  energy(sigma->0) =      -84.72459197


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




--------------------------------------- Iteration      6(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1085: real time      0.1086
    SETDIJ:  cpu time      2.1960: real time      2.1966
     EDDAV:  cpu time      1.0865: real time      1.0869
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2783: real time      0.2784
    MIXING:  cpu time      0.0855: real time      0.0855
    --------------------------------------------
      LOOP:  cpu time      3.7554: real time      3.7567

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.2205030E-05  (-0.3287341E-08)
 number of electron     133.0000013 magnetization       1.1248758
 augmentation part       38.4845585 magnetization       0.5802042

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011108 electrons x Angstroem
 Tr[quadrupol]      -643.360145

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000020 eV
 added-field ion interaction          0.256218 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31152E-04    rms(broyden)= 0.31148E-04
  rms(prec ) = 0.48826E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1499
  5.4245  2.5713  2.0876  1.6468  1.1622  0.8442  0.8442  0.7266  0.1827  0.5639
  0.5163  0.2988  0.4188  0.4188  0.3361  0.3555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.82583085
  Ewald energy   TEWEN  =     28501.42736186
  -Hartree energ DENC   =    -38417.79002860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70180923
  PAW double counting   =     11450.73067625   -11146.17613125
  entropy T*S    EENTRO =        -0.02402737
  eigenvalues    EBANDS =      -484.00805846
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73660813 eV

  energy without entropy =      -84.71258076  energy(sigma->0) =      -84.72459445


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




--------------------------------------- Iteration      6(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0879: real time      0.0879
    SETDIJ:  cpu time      2.1883: real time      2.1886
     EDDAV:  cpu time      1.0600: real time      1.0603
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2912: real time      0.2914
    MIXING:  cpu time      0.0902: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time      3.7182: real time      3.7191

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.1226108E-05  (-0.1309043E-08)
 number of electron     133.0000013 magnetization       1.1248550
 augmentation part       38.4845571 magnetization       0.5801941

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011194 electrons x Angstroem
 Tr[quadrupol]      -643.360726

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000021 eV
 added-field ion interaction          0.258182 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21729E-04    rms(broyden)= 0.21728E-04
  rms(prec ) = 0.31712E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2104
  6.2751  2.5869  2.3419  1.7502  1.2076  0.8897  0.8897  0.8983  0.1827  0.6066
  0.6066  0.5222  0.2989  0.4313  0.4014  0.3344  0.3531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.82779460
  Ewald energy   TEWEN  =     28501.42736186
  -Hartree energ DENC   =    -38417.79647819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70182098
  PAW double counting   =     11450.72800695   -11146.17345919
  entropy T*S    EENTRO =        -0.02402731
  eigenvalues    EBANDS =      -484.00358842
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73660936 eV

  energy without entropy =      -84.71258205  energy(sigma->0) =      -84.72459571


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




--------------------------------------- Iteration      6(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0889: real time      0.0889
    SETDIJ:  cpu time      2.1894: real time      2.1902
     EDDAV:  cpu time      1.0904: real time      1.0908
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2751: real time      0.2751
    MIXING:  cpu time      0.0881: real time      0.0882
    --------------------------------------------
      LOOP:  cpu time      3.7325: real time      3.7338

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.3923196E-06  (-0.2178363E-09)
 number of electron     133.0000013 magnetization       1.1248375
 augmentation part       38.4845568 magnetization       0.5801748

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011216 electrons x Angstroem
 Tr[quadrupol]      -643.360943

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000021 eV
 added-field ion interaction          0.258711 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17066E-04    rms(broyden)= 0.17065E-04
  rms(prec ) = 0.25010E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2189
  6.6069  2.6282  2.4236  1.8138  1.0954  1.0954  1.0406  0.7547  0.7547  0.6855
  0.1827  0.5360  0.5020  0.2989  0.4309  0.4046  0.3528  0.3342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.82832334
  Ewald energy   TEWEN  =     28501.42736186
  -Hartree energ DENC   =    -38417.79777434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70181563
  PAW double counting   =     11450.72706902   -11146.17251465
  entropy T*S    EENTRO =        -0.02402744
  eigenvalues    EBANDS =      -484.00282253
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73660975 eV

  energy without entropy =      -84.71258231  energy(sigma->0) =      -84.72459603


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




--------------------------------------- Iteration      6(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0871: real time      0.0873
    SETDIJ:  cpu time      2.1573: real time      2.1580
     EDDAV:  cpu time      1.0402: real time      1.0407
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2745: real time      0.2745
    MIXING:  cpu time      0.0898: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time      3.6496: real time      3.6510

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.2793167E-06  (-0.1784053E-09)
 number of electron     133.0000013 magnetization       1.1248170
 augmentation part       38.4845576 magnetization       0.5801588

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011230 electrons x Angstroem
 Tr[quadrupol]      -643.361132

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000021 eV
 added-field ion interaction          0.259019 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96167E-05    rms(broyden)= 0.96151E-05
  rms(prec ) = 0.12654E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2547
  6.9303  2.8335  2.4968  1.9729  1.3746  1.3746  1.0054  0.8460  0.8460  0.1827
  0.6293  0.5657  0.5062  0.4667  0.2989  0.4232  0.3984  0.3531  0.3342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.82863196
  Ewald energy   TEWEN  =     28501.42736186
  -Hartree energ DENC   =    -38417.79886106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70181086
  PAW double counting   =     11450.72698149   -11146.17242294
  entropy T*S    EENTRO =        -0.02402720
  eigenvalues    EBANDS =      -484.00204435
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73661003 eV

  energy without entropy =      -84.71258283  energy(sigma->0) =      -84.72459643


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




--------------------------------------- Iteration      6(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0861: real time      0.0862
    SETDIJ:  cpu time      2.1572: real time      2.1590
     EDDAV:  cpu time      1.0665: real time      1.0680
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2988: real time      0.2989
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      3.7072: real time      3.7106

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.2768065E-06  (-0.1947620E-09)
 number of electron     133.0000013 magnetization       1.1248067
 augmentation part       38.4845571 magnetization       0.5801534

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011239 electrons x Angstroem
 Tr[quadrupol]      -643.361362

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000021 eV
 added-field ion interaction          0.259236 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77553E-05    rms(broyden)= 0.77537E-05
  rms(prec ) = 0.11506E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2954
  7.1968  3.3900  2.5347  2.0953  1.6066  1.3717  0.9336  0.9336  0.9373  0.7309
  0.1827  0.6311  0.5842  0.5281  0.2989  0.4533  0.3343  0.3533  0.4034  0.4085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.82884881
  Ewald energy   TEWEN  =     28501.42736186
  -Hartree energ DENC   =    -38417.80004122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70180229
  PAW double counting   =     11450.72748070   -11146.17291557
  entropy T*S    EENTRO =        -0.02402687
  eigenvalues    EBANDS =      -484.00107967
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73661031 eV

  energy without entropy =      -84.71258344  energy(sigma->0) =      -84.72459687


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




--------------------------------------- Iteration      6(  22)  ---------------------------------------


    POTLOK:  cpu time      0.1120: real time      0.1123
    SETDIJ:  cpu time      2.1824: real time      2.1840
     EDDAV:  cpu time      1.0745: real time      1.0751
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2991: real time      0.2992
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      3.7659: real time      3.7685

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.1241569E-06  (-0.5775639E-10)
 number of electron     133.0000013 magnetization       1.1248001
 augmentation part       38.4845566 magnetization       0.5801491

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011237 electrons x Angstroem
 Tr[quadrupol]      -643.361479

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000021 eV
 added-field ion interaction          0.259174 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73704E-05    rms(broyden)= 0.73700E-05
  rms(prec ) = 0.12110E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3111
  7.4020  3.7896  2.5517  2.0871  1.7448  1.4663  1.0471  1.0471  0.7785  0.7785
  0.7326  0.1827  0.6259  0.5365  0.5123  0.2989  0.3342  0.3532  0.4507  0.3976
  0.4153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.82878655
  Ewald energy   TEWEN  =     28501.42736186
  -Hartree energ DENC   =    -38417.80050713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70179765
  PAW double counting   =     11450.72814051   -11146.17357300
  entropy T*S    EENTRO =        -0.02402692
  eigenvalues    EBANDS =      -484.00054931
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73661043 eV

  energy without entropy =      -84.71258351  energy(sigma->0) =      -84.72459697


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




--------------------------------------- Iteration      6(  23)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1122
    SETDIJ:  cpu time      2.1975: real time      2.1981
     EDDAV:  cpu time      1.0743: real time      1.0746
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.3846: real time      3.3856

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.5654874E-07  (-0.1732542E-10)
 number of electron     133.0000013 magnetization       1.1248001
 augmentation part       38.4845566 magnetization       0.5801491

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011233 electrons x Angstroem
 Tr[quadrupol]      -643.361550

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000021 eV
 added-field ion interaction          0.259086 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.82869900
  Ewald energy   TEWEN  =     28501.42736186
  -Hartree energ DENC   =    -38417.80088482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70179600
  PAW double counting   =     11450.72846338   -11146.17389644
  entropy T*S    EENTRO =        -0.02402698
  eigenvalues    EBANDS =      -484.00008186
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73661049 eV

  energy without entropy =      -84.71258351  energy(sigma->0) =      -84.72459700


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.5489       2 -73.5668       3 -73.5659       4 -73.5789       5 -73.9412
       6 -73.7791       7 -73.9277       8 -73.9425       9 -74.4136      10 -73.4686
      11 -73.5007      12 -73.4426      13 -76.5357      14 -76.9897      15 -39.8367
 
 
 
 E-fermi :   0.2412     XC(G=0):  -5.8569     alpha+bet : -5.8263

 val. band max:        0.2199535919   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2413828369   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0214292451
 Fermi energy:         0.2412383374

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.0693      1.00000
      2     -16.2016      1.00000
      3      -9.0109      1.00000
      4      -8.2020      1.00000
      5      -7.3757      1.00000
      6      -6.8928      1.00000
      7      -6.4393      1.00000
      8      -6.3996      1.00000
      9      -6.3923      1.00000
     10      -6.2353      1.00000
     11      -6.1696      1.00000
     12      -6.1661      1.00000
     13      -6.0263      1.00000
     14      -5.7622      1.00000
     15      -5.7336      1.00000
     16      -5.7136      1.00000
     17      -5.6658      1.00000
     18      -5.5514      1.00000
     19      -5.5195      1.00000
     20      -5.3729      1.00000
     21      -4.2004      1.00000
     22      -3.9987      1.00000
     23      -3.9636      1.00000
     24      -3.7930      1.00000
     25      -3.7758      1.00000
     26      -3.7457      1.00000
     27      -3.5882      1.00000
     28      -3.4570      1.00000
     29      -3.4552      1.00000
     30      -3.1439      1.00000
     31      -3.1334      1.00000
     32      -3.0254      1.00000
     33      -3.0202      1.00000
     34      -2.9480      1.00000
     35      -2.7199      1.00000
     36      -2.7000      1.00000
     37      -2.6598      1.00000
     38      -2.5045      1.00000
     39      -2.2033      1.00000
     40      -2.0876      1.00000
     41      -1.9660      1.00000
     42      -1.4815      1.00000
     43      -1.3356      1.00000
     44      -1.2472      1.00000
     45      -1.2446      1.00000
     46      -1.2047      1.00000
     47      -1.1976      1.00000
     48      -1.1664      1.00000
     49      -0.9977      1.00000
     50      -0.8521      1.00000
     51      -0.6082      1.00000
     52      -0.5362      1.00000
     53      -0.3880      1.00000
     54      -0.1988      1.00000
     55      -0.1738      1.00000
     56      -0.0888      1.00000
     57      -0.0239      1.00000
     58      -0.0182      1.00000
     59       0.0451      1.00000
     60       0.0789      1.00000
     61       0.2200      0.72642
     62       0.2414      0.49837
     63       0.2513      0.38755
     64       0.4223      0.00000
     65       0.4312      0.00000
     66       0.5002      0.00000
     67       0.5665      0.00000
     68       0.5687      0.00000
     69       0.5711      0.00000
     70       0.6340      0.00000
     71       1.1616      0.00000
     72       1.2451      0.00000
     73       1.3583      0.00000
     74       1.6407      0.00000
     75       2.7521      0.00000
     76       2.8833      0.00000
     77       2.9378      0.00000
     78       2.9717      0.00000
     79       2.9793      0.00000
     80       3.0144      0.00000
     81       4.5971      0.00000
     82       5.4905      0.00000
     83       5.8544      0.00000
     84       5.9854      0.00000
     85       6.0572      0.00000
     86       6.1429      0.00000
     87       6.2346      0.00000
     88       6.3044      0.00000
     89       6.4899      0.00000
     90       6.5921      0.00000
     91       6.9981      0.00000
     92       7.0632      0.00000
     93       7.8140      0.00000
     94       7.9749      0.00000
     95       8.6870      0.00000
     96       9.3583      0.00000
     97       9.6690      0.00000
     98       9.9749      0.00000
     99      10.0896      0.00000
    100      10.5190      0.00000
    101      10.7871      0.00000
    102      10.9028      0.00000
    103      11.0307      0.00000
    104      11.2423      0.00000
    105      11.3078      0.00000
    106      11.3166      0.00000
    107      11.3806      0.00000
    108      11.6939      0.00000
    109      11.8016      0.00000
    110      11.9723      0.00000
    111      12.1486      0.00000
    112      12.2203      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.0684      1.00000
      2     -16.2044      1.00000
      3      -8.2242      1.00000
      4      -7.1862      1.00000
      5      -7.1352      1.00000
      6      -6.2317      1.00000
      7      -5.9095      1.00000
      8      -5.8049      1.00000
      9      -5.6619      1.00000
     10      -5.5288      1.00000
     11      -5.4437      1.00000
     12      -5.3291      1.00000
     13      -5.2957      1.00000
     14      -5.1535      1.00000
     15      -5.1013      1.00000
     16      -4.8517      1.00000
     17      -4.8288      1.00000
     18      -4.6088      1.00000
     19      -4.5352      1.00000
     20      -4.4355      1.00000
     21      -4.4101      1.00000
     22      -4.0997      1.00000
     23      -4.0679      1.00000
     24      -4.0067      1.00000
     25      -3.9695      1.00000
     26      -3.8900      1.00000
     27      -3.8407      1.00000
     28      -3.6047      1.00000
     29      -3.5228      1.00000
     30      -3.4043      1.00000
     31      -3.2492      1.00000
     32      -3.2026      1.00000
     33      -3.1624      1.00000
     34      -3.1061      1.00000
     35      -3.0166      1.00000
     36      -2.9392      1.00000
     37      -2.8761      1.00000
     38      -2.8443      1.00000
     39      -2.7768      1.00000
     40      -2.7437      1.00000
     41      -2.7183      1.00000
     42      -2.6111      1.00000
     43      -2.4745      1.00000
     44      -2.4336      1.00000
     45      -2.3605      1.00000
     46      -2.0619      1.00000
     47      -1.9854      1.00000
     48      -1.9725      1.00000
     49      -1.8800      1.00000
     50      -1.6984      1.00000
     51      -1.6661      1.00000
     52      -1.5660      1.00000
     53      -1.5599      1.00000
     54      -1.4553      1.00000
     55      -1.4093      1.00000
     56      -1.2915      1.00000
     57      -1.2701      1.00000
     58      -1.1419      1.00000
     59      -0.9753      1.00000
     60      -0.8375      1.00000
     61      -0.7321      1.00000
     62      -0.6583      1.00000
     63      -0.5974      1.00000
     64      -0.4282      1.00000
     65      -0.3065      1.00000
     66      -0.0389      1.00000
     67      -0.0072      1.00000
     68       0.1353      0.99863
     69       0.2177      0.74710
     70       0.2888      0.08930
     71       0.6640      0.00000
     72       1.6282      0.00000
     73       2.1793      0.00000
     74       2.2437      0.00000
     75       2.2850      0.00000
     76       3.0693      0.00000
     77       3.1469      0.00000
     78       4.4878      0.00000
     79       4.8448      0.00000
     80       4.9822      0.00000
     81       5.0637      0.00000
     82       5.7513      0.00000
     83       6.2796      0.00000
     84       7.0341      0.00000
     85       7.4092      0.00000
     86       7.5590      0.00000
     87       7.6273      0.00000
     88       7.6373      0.00000
     89       7.7058      0.00000
     90       8.1080      0.00000
     91       8.1639      0.00000
     92       8.1818      0.00000
     93       8.3522      0.00000
     94       8.8684      0.00000
     95       9.0822      0.00000
     96       9.5752      0.00000
     97       9.6422      0.00000
     98       9.6819      0.00000
     99       9.7732      0.00000
    100       9.9963      0.00000
    101      10.1008      0.00000
    102      10.1725      0.00000
    103      10.5519      0.00000
    104      10.7526      0.00000
    105      10.9280      0.00000
    106      11.1518      0.00000
    107      11.6192      0.00000
    108      11.6559      0.00000
    109      11.8980      0.00000
    110      12.2389      0.00000
    111      12.4738      0.00000
    112      12.6110      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.0678      1.00000
      2     -16.2107      1.00000
      3      -8.2021      1.00000
      4      -7.1730      1.00000
      5      -7.1328      1.00000
      6      -6.1834      1.00000
      7      -5.9148      1.00000
      8      -5.8512      1.00000
      9      -5.5841      1.00000
     10      -5.4910      1.00000
     11      -5.4379      1.00000
     12      -5.3255      1.00000
     13      -5.3230      1.00000
     14      -5.1614      1.00000
     15      -5.1188      1.00000
     16      -4.8504      1.00000
     17      -4.8294      1.00000
     18      -4.5928      1.00000
     19      -4.5385      1.00000
     20      -4.4434      1.00000
     21      -4.4197      1.00000
     22      -4.1200      1.00000
     23      -4.0479      1.00000
     24      -4.0148      1.00000
     25      -3.9598      1.00000
     26      -3.9367      1.00000
     27      -3.8439      1.00000
     28      -3.6498      1.00000
     29      -3.5256      1.00000
     30      -3.4360      1.00000
     31      -3.2638      1.00000
     32      -3.2141      1.00000
     33      -3.1968      1.00000
     34      -3.1409      1.00000
     35      -3.0266      1.00000
     36      -2.8817      1.00000
     37      -2.8470      1.00000
     38      -2.7978      1.00000
     39      -2.7743      1.00000
     40      -2.7518      1.00000
     41      -2.7251      1.00000
     42      -2.6004      1.00000
     43      -2.5012      1.00000
     44      -2.4234      1.00000
     45      -2.3389      1.00000
     46      -2.0038      1.00000
     47      -1.9849      1.00000
     48      -1.9295      1.00000
     49      -1.8203      1.00000
     50      -1.7668      1.00000
     51      -1.6543      1.00000
     52      -1.5648      1.00000
     53      -1.5470      1.00000
     54      -1.4640      1.00000
     55      -1.4407      1.00000
     56      -1.3885      1.00000
     57      -1.2845      1.00000
     58      -1.1488      1.00000
     59      -1.1051      1.00000
     60      -0.7176      1.00000
     61      -0.7058      1.00000
     62      -0.6545      1.00000
     63      -0.6045      1.00000
     64      -0.4684      1.00000
     65      -0.2891      1.00000
     66      -0.0538      1.00000
     67       0.0053      1.00000
     68       0.1129      0.99986
     69       0.1926      0.91558
     70       0.3096      0.02657
     71       0.6346      0.00000
     72       1.6594      0.00000
     73       2.2194      0.00000
     74       2.2611      0.00000
     75       2.2969      0.00000
     76       3.1091      0.00000
     77       3.1456      0.00000
     78       4.3007      0.00000
     79       4.7768      0.00000
     80       4.9199      0.00000
     81       5.1060      0.00000
     82       5.7872      0.00000
     83       6.4054      0.00000
     84       6.8595      0.00000
     85       7.4251      0.00000
     86       7.5850      0.00000
     87       7.6475      0.00000
     88       7.6853      0.00000
     89       7.6963      0.00000
     90       7.9808      0.00000
     91       8.1408      0.00000
     92       8.2052      0.00000
     93       8.4845      0.00000
     94       8.8083      0.00000
     95       9.1621      0.00000
     96       9.5335      0.00000
     97       9.6303      0.00000
     98       9.6735      0.00000
     99       9.7611      0.00000
    100       9.9820      0.00000
    101      10.0801      0.00000
    102      10.3287      0.00000
    103      10.5389      0.00000
    104      10.7677      0.00000
    105      10.9936      0.00000
    106      11.2783      0.00000
    107      11.4941      0.00000
    108      11.7809      0.00000
    109      11.9272      0.00000
    110      12.2772      0.00000
    111      12.5611      0.00000
    112      12.6503      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.0682      1.00000
      2     -16.2070      1.00000
      3      -8.2178      1.00000
      4      -7.1675      1.00000
      5      -7.1398      1.00000
      6      -6.1945      1.00000
      7      -5.8920      1.00000
      8      -5.8641      1.00000
      9      -5.6371      1.00000
     10      -5.5062      1.00000
     11      -5.4180      1.00000
     12      -5.3243      1.00000
     13      -5.2939      1.00000
     14      -5.1405      1.00000
     15      -5.1044      1.00000
     16      -4.8509      1.00000
     17      -4.8278      1.00000
     18      -4.6148      1.00000
     19      -4.5449      1.00000
     20      -4.4475      1.00000
     21      -4.4121      1.00000
     22      -4.0925      1.00000
     23      -4.0719      1.00000
     24      -4.0097      1.00000
     25      -3.9654      1.00000
     26      -3.9159      1.00000
     27      -3.8579      1.00000
     28      -3.6202      1.00000
     29      -3.5351      1.00000
     30      -3.4191      1.00000
     31      -3.2628      1.00000
     32      -3.2088      1.00000
     33      -3.1837      1.00000
     34      -3.1302      1.00000
     35      -3.0190      1.00000
     36      -2.8806      1.00000
     37      -2.8567      1.00000
     38      -2.8408      1.00000
     39      -2.7757      1.00000
     40      -2.7582      1.00000
     41      -2.7308      1.00000
     42      -2.6021      1.00000
     43      -2.4928      1.00000
     44      -2.4311      1.00000
     45      -2.3409      1.00000
     46      -2.0543      1.00000
     47      -1.9842      1.00000
     48      -1.9706      1.00000
     49      -1.8431      1.00000
     50      -1.6923      1.00000
     51      -1.6335      1.00000
     52      -1.5856      1.00000
     53      -1.5558      1.00000
     54      -1.4560      1.00000
     55      -1.4196      1.00000
     56      -1.3866      1.00000
     57      -1.2801      1.00000
     58      -1.1509      1.00000
     59      -1.0875      1.00000
     60      -0.7496      1.00000
     61      -0.6977      1.00000
     62      -0.6401      1.00000
     63      -0.5982      1.00000
     64      -0.4364      1.00000
     65      -0.3315      1.00000
     66      -0.0408      1.00000
     67       0.0104      1.00000
     68       0.1226      0.99961
     69       0.2081      0.82539
     70       0.3052      0.03519
     71       0.6190      0.00000
     72       1.7016      0.00000
     73       2.1698      0.00000
     74       2.2382      0.00000
     75       2.2927      0.00000
     76       3.0929      0.00000
     77       3.1540      0.00000
     78       4.4525      0.00000
     79       4.6805      0.00000
     80       4.9335      0.00000
     81       5.1446      0.00000
     82       5.6516      0.00000
     83       6.3476      0.00000
     84       6.9682      0.00000
     85       7.4874      0.00000
     86       7.5333      0.00000
     87       7.6071      0.00000
     88       7.6557      0.00000
     89       7.7186      0.00000
     90       8.0562      0.00000
     91       8.1668      0.00000
     92       8.1944      0.00000
     93       8.5340      0.00000
     94       8.9089      0.00000
     95       9.1256      0.00000
     96       9.5090      0.00000
     97       9.6412      0.00000
     98       9.7735      0.00000
     99       9.8240      0.00000
    100       9.9920      0.00000
    101      10.0579      0.00000
    102      10.3511      0.00000
    103      10.5252      0.00000
    104      10.8045      0.00000
    105      11.0807      0.00000
    106      11.2931      0.00000
    107      11.5389      0.00000
    108      11.6443      0.00000
    109      11.7391      0.00000
    110      12.2316      0.00000
    111      12.5161      0.00000
    112      12.6100      0.00000
 Fermi energy:         0.2412383374

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.0615      1.00000
      2     -16.1889      1.00000
      3      -8.9957      1.00000
      4      -8.1956      1.00000
      5      -7.3684      1.00000
      6      -6.8473      1.00000
      7      -6.3719      1.00000
      8      -6.3171      1.00000
      9      -6.3053      1.00000
     10      -6.2045      1.00000
     11      -6.1376      1.00000
     12      -6.1331      1.00000
     13      -6.0044      1.00000
     14      -5.7408      1.00000
     15      -5.7150      1.00000
     16      -5.6828      1.00000
     17      -5.6461      1.00000
     18      -5.4945      1.00000
     19      -5.4639      1.00000
     20      -5.3361      1.00000
     21      -4.1827      1.00000
     22      -3.9762      1.00000
     23      -3.9406      1.00000
     24      -3.7299      1.00000
     25      -3.7143      1.00000
     26      -3.6803      1.00000
     27      -3.5021      1.00000
     28      -3.3395      1.00000
     29      -3.3357      1.00000
     30      -3.0965      1.00000
     31      -3.0814      1.00000
     32      -2.9951      1.00000
     33      -2.9931      1.00000
     34      -2.9059      1.00000
     35      -2.6557      1.00000
     36      -2.6302      1.00000
     37      -2.6073      1.00000
     38      -2.4731      1.00000
     39      -2.1751      1.00000
     40      -2.0627      1.00000
     41      -1.9367      1.00000
     42      -1.4467      1.00000
     43      -1.2582      1.00000
     44      -1.2024      1.00000
     45      -1.1773      1.00000
     46      -1.1546      1.00000
     47      -1.1363      1.00000
     48      -1.1222      1.00000
     49      -0.9238      1.00000
     50      -0.8129      1.00000
     51      -0.5744      1.00000
     52      -0.5109      1.00000
     53      -0.3495      1.00000
     54      -0.1303      1.00000
     55      -0.1088      1.00000
     56      -0.0369      1.00000
     57       0.0249      1.00000
     58       0.0303      1.00000
     59       0.1064      0.99993
     60       0.1446      0.99687
     61       0.3681      0.00017
     62       0.3758      0.00007
     63       0.3854      0.00002
     64       0.4619      0.00000
     65       0.4639      0.00000
     66       0.5529      0.00000
     67       0.6067      0.00000
     68       0.6461      0.00000
     69       0.6512      0.00000
     70       0.6602      0.00000
     71       1.1780      0.00000
     72       1.2517      0.00000
     73       1.3669      0.00000
     74       1.6564      0.00000
     75       2.7880      0.00000
     76       2.9275      0.00000
     77       2.9893      0.00000
     78       3.0051      0.00000
     79       3.0116      0.00000
     80       3.0650      0.00000
     81       4.6027      0.00000
     82       5.4974      0.00000
     83       5.8610      0.00000
     84       6.0033      0.00000
     85       6.0862      0.00000
     86       6.2021      0.00000
     87       6.2655      0.00000
     88       6.3302      0.00000
     89       6.5040      0.00000
     90       6.6394      0.00000
     91       7.0400      0.00000
     92       7.1114      0.00000
     93       7.8363      0.00000
     94       7.9910      0.00000
     95       8.7071      0.00000
     96       9.3682      0.00000
     97       9.6814      0.00000
     98       9.9863      0.00000
     99      10.1077      0.00000
    100      10.5287      0.00000
    101      10.8025      0.00000
    102      10.9173      0.00000
    103      11.0424      0.00000
    104      11.2560      0.00000
    105      11.3164      0.00000
    106      11.3232      0.00000
    107      11.3880      0.00000
    108      11.7002      0.00000
    109      11.8063      0.00000
    110      11.9737      0.00000
    111      12.1562      0.00000
    112      12.2199      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.0607      1.00000
      2     -16.1917      1.00000
      3      -8.2183      1.00000
      4      -7.1665      1.00000
      5      -7.1132      1.00000
      6      -6.2205      1.00000
      7      -5.8904      1.00000
      8      -5.7835      1.00000
      9      -5.6362      1.00000
     10      -5.4767      1.00000
     11      -5.3894      1.00000
     12      -5.2845      1.00000
     13      -5.2580      1.00000
     14      -5.1070      1.00000
     15      -5.0572      1.00000
     16      -4.7670      1.00000
     17      -4.7303      1.00000
     18      -4.5502      1.00000
     19      -4.4928      1.00000
     20      -4.4025      1.00000
     21      -4.3727      1.00000
     22      -4.0693      1.00000
     23      -3.9970      1.00000
     24      -3.9434      1.00000
     25      -3.9155      1.00000
     26      -3.8336      1.00000
     27      -3.7774      1.00000
     28      -3.5573      1.00000
     29      -3.4695      1.00000
     30      -3.3740      1.00000
     31      -3.2124      1.00000
     32      -3.1546      1.00000
     33      -3.1354      1.00000
     34      -3.0635      1.00000
     35      -2.9905      1.00000
     36      -2.8996      1.00000
     37      -2.8356      1.00000
     38      -2.8135      1.00000
     39      -2.7396      1.00000
     40      -2.7069      1.00000
     41      -2.6896      1.00000
     42      -2.5632      1.00000
     43      -2.4292      1.00000
     44      -2.3655      1.00000
     45      -2.2815      1.00000
     46      -2.0116      1.00000
     47      -1.8915      1.00000
     48      -1.8633      1.00000
     49      -1.8374      1.00000
     50      -1.6521      1.00000
     51      -1.6322      1.00000
     52      -1.5365      1.00000
     53      -1.5003      1.00000
     54      -1.4200      1.00000
     55      -1.3555      1.00000
     56      -1.2469      1.00000
     57      -1.2318      1.00000
     58      -1.0831      1.00000
     59      -0.9134      1.00000
     60      -0.7895      1.00000
     61      -0.6722      1.00000
     62      -0.6108      1.00000
     63      -0.5145      1.00000
     64      -0.3745      1.00000
     65      -0.2497      1.00000
     66       0.0143      1.00000
     67       0.0515      1.00000
     68       0.2065      0.83679
     69       0.3402      0.00256
     70       0.3793      0.00005
     71       0.7126      0.00000
     72       1.6779      0.00000
     73       2.2300      0.00000
     74       2.3194      0.00000
     75       2.3462      0.00000
     76       3.0910      0.00000
     77       3.1834      0.00000
     78       4.5088      0.00000
     79       4.8698      0.00000
     80       5.0171      0.00000
     81       5.0902      0.00000
     82       5.7810      0.00000
     83       6.2876      0.00000
     84       7.0392      0.00000
     85       7.4171      0.00000
     86       7.5937      0.00000
     87       7.6426      0.00000
     88       7.6557      0.00000
     89       7.7181      0.00000
     90       8.1192      0.00000
     91       8.1750      0.00000
     92       8.2003      0.00000
     93       8.3745      0.00000
     94       8.8953      0.00000
     95       9.0964      0.00000
     96       9.5847      0.00000
     97       9.6520      0.00000
     98       9.6932      0.00000
     99       9.7909      0.00000
    100      10.0060      0.00000
    101      10.1086      0.00000
    102      10.1820      0.00000
    103      10.5621      0.00000
    104      10.7659      0.00000
    105      10.9274      0.00000
    106      11.1523      0.00000
    107      11.6306      0.00000
    108      11.6660      0.00000
    109      11.9071      0.00000
    110      12.2536      0.00000
    111      12.4898      0.00000
    112      12.6200      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.0601      1.00000
      2     -16.1980      1.00000
      3      -8.1961      1.00000
      4      -7.1540      1.00000
      5      -7.1112      1.00000
      6      -6.1717      1.00000
      7      -5.8944      1.00000
      8      -5.8336      1.00000
      9      -5.5547      1.00000
     10      -5.4493      1.00000
     11      -5.3780      1.00000
     12      -5.2895      1.00000
     13      -5.2788      1.00000
     14      -5.1187      1.00000
     15      -5.0734      1.00000
     16      -4.7636      1.00000
     17      -4.7251      1.00000
     18      -4.5384      1.00000
     19      -4.4928      1.00000
     20      -4.4074      1.00000
     21      -4.3816      1.00000
     22      -4.0940      1.00000
     23      -3.9828      1.00000
     24      -3.9455      1.00000
     25      -3.9147      1.00000
     26      -3.8755      1.00000
     27      -3.7768      1.00000
     28      -3.6054      1.00000
     29      -3.4782      1.00000
     30      -3.3907      1.00000
     31      -3.2393      1.00000
     32      -3.1812      1.00000
     33      -3.1467      1.00000
     34      -3.0882      1.00000
     35      -2.9979      1.00000
     36      -2.8390      1.00000
     37      -2.8116      1.00000
     38      -2.7634      1.00000
     39      -2.7402      1.00000
     40      -2.7208      1.00000
     41      -2.6902      1.00000
     42      -2.5573      1.00000
     43      -2.4584      1.00000
     44      -2.3575      1.00000
     45      -2.2634      1.00000
     46      -1.9199      1.00000
     47      -1.8773      1.00000
     48      -1.8523      1.00000
     49      -1.7879      1.00000
     50      -1.7285      1.00000
     51      -1.6007      1.00000
     52      -1.5421      1.00000
     53      -1.4869      1.00000
     54      -1.4253      1.00000
     55      -1.4050      1.00000
     56      -1.3399      1.00000
     57      -1.2355      1.00000
     58      -1.0932      1.00000
     59      -1.0472      1.00000
     60      -0.6606      1.00000
     61      -0.6218      1.00000
     62      -0.6049      1.00000
     63      -0.5569      1.00000
     64      -0.4113      1.00000
     65      -0.2290      1.00000
     66      -0.0065      1.00000
     67       0.0680      1.00000
     68       0.1801      0.95813
     69       0.3133      0.02078
     70       0.3943      0.00001
     71       0.6951      0.00000
     72       1.7094      0.00000
     73       2.2706      0.00000
     74       2.3335      0.00000
     75       2.3546      0.00000
     76       3.1383      0.00000
     77       3.1732      0.00000
     78       4.3158      0.00000
     79       4.8031      0.00000
     80       4.9560      0.00000
     81       5.1365      0.00000
     82       5.8130      0.00000
     83       6.4165      0.00000
     84       6.8649      0.00000
     85       7.4337      0.00000
     86       7.5923      0.00000
     87       7.6806      0.00000
     88       7.6981      0.00000
     89       7.7228      0.00000
     90       7.9853      0.00000
     91       8.1630      0.00000
     92       8.2240      0.00000
     93       8.5065      0.00000
     94       8.8331      0.00000
     95       9.1751      0.00000
     96       9.5417      0.00000
     97       9.6425      0.00000
     98       9.6883      0.00000
     99       9.7762      0.00000
    100       9.9887      0.00000
    101      10.0917      0.00000
    102      10.3344      0.00000
    103      10.5453      0.00000
    104      10.7809      0.00000
    105      10.9955      0.00000
    106      11.2801      0.00000
    107      11.5030      0.00000
    108      11.7927      0.00000
    109      11.9388      0.00000
    110      12.2921      0.00000
    111      12.5675      0.00000
    112      12.6607      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.0605      1.00000
      2     -16.1943      1.00000
      3      -8.2120      1.00000
      4      -7.1473      1.00000
      5      -7.1186      1.00000
      6      -6.1829      1.00000
      7      -5.8758      1.00000
      8      -5.8386      1.00000
      9      -5.6129      1.00000
     10      -5.4523      1.00000
     11      -5.3669      1.00000
     12      -5.2791      1.00000
     13      -5.2574      1.00000
     14      -5.0959      1.00000
     15      -5.0614      1.00000
     16      -4.7650      1.00000
     17      -4.7274      1.00000
     18      -4.5558      1.00000
     19      -4.5040      1.00000
     20      -4.4133      1.00000
     21      -4.3747      1.00000
     22      -4.0632      1.00000
     23      -4.0016      1.00000
     24      -3.9376      1.00000
     25      -3.9245      1.00000
     26      -3.8579      1.00000
     27      -3.7913      1.00000
     28      -3.5771      1.00000
     29      -3.4837      1.00000
     30      -3.3764      1.00000
     31      -3.2344      1.00000
     32      -3.1741      1.00000
     33      -3.1404      1.00000
     34      -3.0779      1.00000
     35      -2.9919      1.00000
     36      -2.8397      1.00000
     37      -2.8223      1.00000
     38      -2.8097      1.00000
     39      -2.7387      1.00000
     40      -2.7232      1.00000
     41      -2.6978      1.00000
     42      -2.5565      1.00000
     43      -2.4493      1.00000
     44      -2.3628      1.00000
     45      -2.2665      1.00000
     46      -2.0005      1.00000
     47      -1.8893      1.00000
     48      -1.8576      1.00000
     49      -1.8087      1.00000
     50      -1.6456      1.00000
     51      -1.5902      1.00000
     52      -1.5310      1.00000
     53      -1.5198      1.00000
     54      -1.4215      1.00000
     55      -1.3653      1.00000
     56      -1.3543      1.00000
     57      -1.2300      1.00000
     58      -1.0937      1.00000
     59      -1.0310      1.00000
     60      -0.6919      1.00000
     61      -0.6365      1.00000
     62      -0.5862      1.00000
     63      -0.5379      1.00000
     64      -0.3740      1.00000
     65      -0.2706      1.00000
     66       0.0094      1.00000
     67       0.0702      1.00000
     68       0.1898      0.92727
     69       0.3267      0.00779
     70       0.3944      0.00001
     71       0.6732      0.00000
     72       1.7523      0.00000
     73       2.2120      0.00000
     74       2.3193      0.00000
     75       2.3527      0.00000
     76       3.1187      0.00000
     77       3.1850      0.00000
     78       4.4717      0.00000
     79       4.7067      0.00000
     80       4.9640      0.00000
     81       5.1704      0.00000
     82       5.6836      0.00000
     83       6.3603      0.00000
     84       6.9738      0.00000
     85       7.4961      0.00000
     86       7.5407      0.00000
     87       7.6406      0.00000
     88       7.6783      0.00000
     89       7.7335      0.00000
     90       8.0603      0.00000
     91       8.1866      0.00000
     92       8.2170      0.00000
     93       8.5574      0.00000
     94       8.9338      0.00000
     95       9.1331      0.00000
     96       9.5237      0.00000
     97       9.6576      0.00000
     98       9.7823      0.00000
     99       9.8361      0.00000
    100      10.0071      0.00000
    101      10.0643      0.00000
    102      10.3527      0.00000
    103      10.5347      0.00000
    104      10.8171      0.00000
    105      11.0824      0.00000
    106      11.2952      0.00000
    107      11.5462      0.00000
    108      11.6555      0.00000
    109      11.7501      0.00000
    110      12.2471      0.00000
    111      12.5302      0.00000
    112      12.6175      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
 -6.622   0.003  -0.002  -0.007  -0.001  -6.721   0.003  -0.002
  0.003  -6.444   0.003  -0.004  -0.012   0.003  -6.548   0.003
 -0.002   0.003  -6.429   0.005  -0.002  -0.002   0.003  -6.534
 -0.007  -0.004   0.005  -6.446   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.621  -0.001  -0.012  -0.002
 -6.721   0.003  -0.002  -0.007  -0.001  -6.804   0.003  -0.002
  0.003  -6.548   0.003  -0.003  -0.012   0.003  -6.636   0.003
 -0.002   0.003  -6.534   0.005  -0.002  -0.002   0.003  -6.622
 -0.007  -0.003   0.005  -6.550   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.720  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.003  -0.086
 -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   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.603   0.004   0.003  -0.006   0.001  -6.703   0.004   0.003
  0.004  -6.429   0.003  -0.001  -0.011   0.004  -6.534   0.003
  0.003   0.003  -6.407   0.005   0.001   0.003   0.003  -6.512
 -0.006  -0.001   0.005  -6.429   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.604   0.001  -0.011   0.001
 -6.703   0.004   0.003  -0.006   0.001  -6.786   0.004   0.003
  0.004  -6.534   0.003  -0.001  -0.011   0.004  -6.622   0.003
  0.003   0.003  -6.512   0.005   0.001   0.003   0.003  -6.601
 -0.006  -0.001   0.005  -6.533   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.704   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.059
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -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   0.006   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
  2.541   0.008  -0.043  -0.187  -0.004  -1.707  -0.005   0.029   0.010   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.614   0.076  -0.072  -0.203  -0.003  -2.680  -0.049   0.049   0.033   0.029  -0.011  -0.278  -0.006  -0.001   0.021
 -0.043   0.076   4.491   0.111  -0.027   0.031  -0.050  -2.939  -0.072   0.018   1.052  -0.176  -0.002  -0.376  -0.002   0.000
 -0.187  -0.072   0.111   4.569   0.004   0.025   0.049  -0.071  -2.650  -0.001   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.004  -0.203  -0.027   0.004   2.546   0.003   0.021   0.017  -0.003  -1.709  -0.003   0.000  -0.059  -0.003   0.001   0.003
 -1.707  -0.003   0.031   0.025   0.003   2.464   0.002  -0.020   0.105  -0.002   0.002   0.001  -0.000  -0.002   0.055   0.000
 -0.005  -2.680  -0.050   0.049   0.021   0.002   2.631   0.033  -0.034   0.099  -0.016   0.004   0.265   0.004   0.001  -0.019
  0.029  -0.049  -2.939  -0.071   0.017  -0.020   0.033   3.167   0.047  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.010   0.049  -0.072  -2.650  -0.003   0.105  -0.034   0.047   2.610   0.000  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.033   0.018  -0.001  -1.709  -0.002   0.099  -0.012   0.000   2.465   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.029   1.052   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.176  -0.018   0.000   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.000   0.265   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.278   0.001   0.055   0.001   0.001   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   0.000  -0.000   0.003   0.000  -0.019  -0.000   0.000  -0.003   0.000  -0.000  -0.014  -0.000   0.000   0.001
 -0.000   0.000   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.022   0.140   0.025   0.059  -0.115  -0.014  -0.085  -0.015  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.022   0.067   0.011   0.033   0.014  -0.015  -0.037  -0.007  -0.021  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.140   0.011   0.189   0.004   0.089  -0.094  -0.007  -0.110  -0.003  -0.060   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.025   0.033   0.004   0.087   0.008  -0.016  -0.021  -0.003  -0.050  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.059   0.014   0.089   0.008   0.118  -0.040  -0.008  -0.055  -0.004  -0.071   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.115  -0.015  -0.094  -0.016  -0.040   0.067   0.009   0.056   0.009   0.027  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.014  -0.037  -0.007  -0.021  -0.008   0.009   0.016   0.004   0.013   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.085  -0.007  -0.110  -0.003  -0.055   0.056   0.004   0.058   0.001   0.036  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.021  -0.003  -0.050  -0.004   0.009   0.013   0.001   0.024   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.060  -0.005  -0.071   0.027   0.005   0.036   0.003   0.037  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.020  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   0.001  -0.003   0.002   0.000   0.003  -0.001   0.002  -0.001   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)        -0.146        -0.071
    CHARGE:  cpu time      0.3848: real time      0.3848
    FORLOC:  cpu time      0.0141: real time      0.0141
    FORNL :  cpu time      1.9005: real time      1.9007
    STRESS:  cpu time      3.2356: real time      3.2384
    FORCOR:  cpu time      0.0469: real time      0.0469
    FORHAR:  cpu time      0.0092: real time      0.0092
    MIXING:  cpu time      0.1212: real time      0.1212
    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   289.56963   289.56963   289.56963
  Ewald   35291.28099 35284.06836-42073.93744   131.06553   102.43346    99.86471
  Hartree 37480.96159 37498.38052-36561.53971    77.87196    52.76518    47.44254
  E(xc)    -592.05974  -592.19768  -598.17397     0.18541     0.20558     0.21607
  Local  -75090.15704-75107.81732 76190.75091  -195.00998  -143.70722  -134.63614
  n-local    -3.51649    -2.22736    -4.08575     3.93293     1.31185     1.31829
  augment   629.31108   629.10269   673.08888    -2.51562    -1.10834    -1.50551
  Kinetic  1975.20994  1981.48222  2094.03827   -15.79342   -11.70351   -12.68538
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.40005   -19.63894     9.71083    -0.26319     0.19700     0.01457
  in kB     -56.89411   -57.59469    28.47873    -0.77185     0.57775     0.04274
  external pressure =      -28.67 kB  Pullay stress =        0.00 kB


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

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.127E+00 0.367E-01 0.192E+04   -.142E+00 -.478E-01 -.192E+04   0.908E-02 0.593E-02 -.120E+01   0.130E-05 -.821E-06 0.435E-03
   -.677E-01 0.853E-01 0.192E+04   0.140E+00 -.893E-01 -.192E+04   -.573E-01 0.312E-02 -.110E+01   -.111E-05 0.179E-05 0.433E-03
   0.777E-01 -.113E+00 0.192E+04   -.373E-01 0.150E+00 -.192E+04   -.189E-01 -.313E-01 -.127E+01   0.224E-05 -.133E-05 0.436E-03
   -.821E-02 -.252E-03 0.192E+04   0.344E-01 -.128E-01 -.192E+04   -.383E-01 0.321E-02 -.207E+01   -.213E-05 0.143E-06 0.438E-03
   0.489E+00 0.248E+01 0.215E+03   -.497E+00 -.278E+01 -.215E+03   0.219E-01 0.263E+00 0.101E+01   -.386E-05 0.582E-05 0.852E-03
   0.472E+00 -.936E+00 0.216E+03   -.425E+00 0.910E+00 -.216E+03   -.594E-01 0.516E-01 0.105E+01   0.373E-05 -.317E-05 0.854E-03
   -.261E+01 -.748E+00 0.214E+03   0.290E+01 0.957E+00 -.214E+03   -.249E+00 -.236E+00 0.101E+01   -.835E-05 0.865E-06 0.852E-03
   0.343E+01 -.767E+00 0.215E+03   -.363E+01 0.900E+00 -.215E+03   0.148E+00 -.106E+00 0.100E+01   0.870E-05 -.381E-05 0.857E-03
   0.154E+02 0.129E+02 -.134E+04   -.154E+02 -.128E+02 0.134E+04   -.267E-01 -.628E-01 -.922E+00   0.335E-05 0.177E-05 0.471E-03
   -.132E+02 0.449E+01 -.145E+04   0.131E+02 -.457E+01 0.145E+04   0.775E-01 0.807E-01 0.352E+00   -.243E-05 0.790E-06 0.502E-03
   -.787E+01 -.175E+02 -.145E+04   0.781E+01 0.177E+02 0.145E+04   0.603E-01 -.170E+00 0.115E+01   0.128E-05 -.266E-05 0.500E-03
   0.584E+01 -.743E+00 -.146E+04   -.579E+01 0.755E+00 0.146E+04   -.430E-01 -.677E-02 0.769E+00   -.170E-05 0.426E-06 0.500E-03
   0.124E+03 0.149E+03 -.127E+04   -.149E+03 -.177E+03 0.128E+04   0.240E+02 0.287E+02 -.617E+01   0.119E-04 0.439E-05 -.235E-04
   -.728E+02 -.164E+03 -.134E+04   0.558E+02 0.206E+03 0.136E+04   0.170E+02 -.418E+02 -.154E+02   -.174E-04 -.443E-04 -.117E-03
   -.873E+02 0.265E+02 -.218E+03   0.947E+02 -.298E+02 0.218E+03   -.740E+01 0.328E+01 -.279E+00   -.851E-05 0.699E-06 -.201E-04
 -----------------------------------------------------------------------------------------------
   -.335E+02 0.101E+02 0.221E+02   0.142E-13 0.213E-13 -.148E-11   0.335E+02 -.101E+02 -.221E+02   -.129E-04 -.394E-04 0.697E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.005401     -0.005225     -1.023834
      4.15779      0.80017      8.00000         0.015247     -0.000948     -0.938826
      2.77186      3.20067      8.00000         0.021678      0.006358     -1.060292
      5.54372      3.20067      8.00000        -0.012108     -0.009913     -1.476403
      5.54372      1.60033     10.26321         0.014065     -0.041613      1.201352
      2.77186      1.60033     10.26321        -0.012194      0.025561      1.008392
      6.92965      4.00083     10.26321         0.043264     -0.027337      1.174663
      4.15779      4.00083     10.26321        -0.058097      0.026621      1.117987
      5.49663      0.00501     12.75446        -0.015922     -0.019240      0.120311
      5.49948      4.80010     12.66157        -0.000962      0.004064      0.005265
      6.88143      2.40146     12.67682        -0.001110      0.003842      0.003451
      4.11424      2.40399     12.66516        -0.002037      0.004818      0.004462
      8.24364      4.71278     14.79160        -0.057735     -0.042719     -0.215561
      0.71539      0.92010     15.39450         0.059444      0.061021      0.072052
      1.61167      0.50627     15.41902         0.011869      0.014709      0.006983
 -----------------------------------------------------------------------------------
    total drift:                               -0.000802      0.000417     -0.000062


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73661049 eV

  energy  without entropy=      -84.71258351  energy(sigma->0) =      -84.72459700
 d Force =-0.1448183E-03[-0.387E-02, 0.358E-02]  d Energy =-0.1117737E-03-0.330E-04
 d Force = 0.1656175E+02[ 0.165E+02, 0.166E+02]  d Ewald  = 0.1656184E+02-0.943E-04
 


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


    POTLOK:  cpu time      2.3623: real time      2.3647


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


 Finite differences progress:
  Degree of freedom:   3/  9
  Displacement:        1/  2
  Total:               5/ 18
      MLFF:  cpu time      0.0007: real time      0.0017
    WAVPRE:  cpu time      0.3202: real time      0.3205
    FEWALD:  cpu time      0.0089: real time      0.0089
    ORTHCH:  cpu time      0.3162: real time      0.3165
     LOOP+:  cpu time     99.5880: real time     99.6370


--------------------------------------- Ionic step        7  -------------------------------------------




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


    POTLOK:  cpu time      0.1108: real time      0.1110
    SETDIJ:  cpu time      2.2282: real time      2.2286
     EDDAV:  cpu time      1.2830: real time      1.2833
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.2782: real time      0.2783
    MIXING:  cpu time      0.0671: real time      0.0671
    --------------------------------------------
      LOOP:  cpu time      3.9680: real time      3.9691

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4347693E-02  (-0.4573208E+00)
 number of electron     133.0000016 magnetization       1.1244862
 augmentation part       38.4811271 magnetization       0.5821015

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011225 electrons x Angstroem
 Tr[quadrupol]      -643.361607

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000021 eV
 added-field ion interaction          0.258247 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72239E-01    rms(broyden)= 0.72010E-01
  rms(prec ) = 0.73015E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.82786003
  Ewald energy   TEWEN  =     28539.82729813
  -Hartree energ DENC   =    -38456.05618009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70956723
  PAW double counting   =     11450.72872215   -11146.17415567
  entropy T*S    EENTRO =        -0.02414352
  eigenvalues    EBANDS =      -484.14719036
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73226274 eV

  energy without entropy =      -84.70811922  energy(sigma->0) =      -84.72019098


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




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


    POTLOK:  cpu time      0.0886: real time      0.0887
    SETDIJ:  cpu time      2.2023: real time      2.2029
     EDDAV:  cpu time      1.3130: real time      1.3135
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2704: real time      0.2705
    MIXING:  cpu time      0.0679: real time      0.0679
    --------------------------------------------
      LOOP:  cpu time      3.9428: real time      3.9442

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.4458124E-02  (-0.5567845E-02)
 number of electron     133.0000016 magnetization       1.1244345
 augmentation part       38.4840645 magnetization       0.5808202

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010434 electrons x Angstroem
 Tr[quadrupol]      -643.345614

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.240032 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56222E-01    rms(broyden)= 0.56205E-01
  rms(prec ) = 0.56960E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0078
  1.0078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80964742
  Ewald energy   TEWEN  =     28539.82729813
  -Hartree energ DENC   =    -38455.81973583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72225158
  PAW double counting   =     11455.55137075   -11151.02215625
  entropy T*S    EENTRO =        -0.02425542
  eigenvalues    EBANDS =      -484.35710060
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73672086 eV

  energy without entropy =      -84.71246544  energy(sigma->0) =      -84.72459315


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




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


    POTLOK:  cpu time      0.0994: real time      0.0995
    SETDIJ:  cpu time      2.2042: real time      2.2057
     EDDAV:  cpu time      1.3148: real time      1.3177
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2850: real time      0.2851
    MIXING:  cpu time      0.0690: real time      0.0690
    --------------------------------------------
      LOOP:  cpu time      3.9731: real time      3.9776

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1217625E-04  (-0.3417981E-03)
 number of electron     133.0000016 magnetization       1.1237559
 augmentation part       38.4798318 magnetization       0.5831764

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010977 electrons x Angstroem
 Tr[quadrupol]      -643.354331

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000020 eV
 added-field ion interaction          0.252540 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27760E-01    rms(broyden)= 0.27758E-01
  rms(prec ) = 0.29162E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2423
  1.9789  0.5057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.82215388
  Ewald energy   TEWEN  =     28539.82729813
  -Hartree energ DENC   =    -38455.94079393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71132494
  PAW double counting   =     11457.45533799   -11152.93215445
  entropy T*S    EENTRO =        -0.02413456
  eigenvalues    EBANDS =      -484.23170004
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73670869 eV

  energy without entropy =      -84.71257412  energy(sigma->0) =      -84.72464141


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




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


    POTLOK:  cpu time      0.0996: real time      0.0997
    SETDIJ:  cpu time      2.2159: real time      2.2167
     EDDAV:  cpu time      1.4016: real time      1.4047
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3247: real time      0.3251
    MIXING:  cpu time      0.0698: real time      0.0698
    --------------------------------------------
      LOOP:  cpu time      4.1124: real time      4.1167

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.6524213E-04  (-0.2872112E-03)
 number of electron     133.0000016 magnetization       1.1237262
 augmentation part       38.4806311 magnetization       0.5795584

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008663 electrons x Angstroem
 Tr[quadrupol]      -643.350116

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction          0.199295 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21886E-01    rms(broyden)= 0.21885E-01
  rms(prec ) = 0.24115E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0821
  2.1683  0.6944  0.3837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.76891625
  Ewald energy   TEWEN  =     28539.82729813
  -Hartree energ DENC   =    -38455.92478192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71339757
  PAW double counting   =     11458.50137764   -11153.99524204
  entropy T*S    EENTRO =        -0.02421858
  eigenvalues    EBANDS =      -484.17948034
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73677393 eV

  energy without entropy =      -84.71255535  energy(sigma->0) =      -84.72466464


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




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


    POTLOK:  cpu time      0.1156: real time      0.1156
    SETDIJ:  cpu time      2.2331: real time      2.2339
     EDDAV:  cpu time      1.3586: real time      1.3593
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2846: real time      0.2846
    MIXING:  cpu time      0.0708: real time      0.0708
    --------------------------------------------
      LOOP:  cpu time      4.0633: real time      4.0649

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.4473333E-04  (-0.3027824E-03)
 number of electron     133.0000016 magnetization       1.1237083
 augmentation part       38.4817581 magnetization       0.5806288

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013470 electrons x Angstroem
 Tr[quadrupol]      -643.346207

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000030 eV
 added-field ion interaction          0.309892 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14046E-01    rms(broyden)= 0.14046E-01
  rms(prec ) = 0.19383E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9671
  2.3158  0.8075  0.4509  0.2942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.87949551
  Ewald energy   TEWEN  =     28539.82729813
  -Hartree energ DENC   =    -38455.72860167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71393550
  PAW double counting   =     11458.51053330   -11154.00836634
  entropy T*S    EENTRO =        -0.02441240
  eigenvalues    EBANDS =      -484.48266007
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73681866 eV

  energy without entropy =      -84.71240627  energy(sigma->0) =      -84.72461246


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1022: real time      0.1022
    SETDIJ:  cpu time      2.1983: real time      2.1991
     EDDAV:  cpu time      1.3043: real time      1.3047
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2687: real time      0.2687
    MIXING:  cpu time      0.0714: real time      0.0714
    --------------------------------------------
      LOOP:  cpu time      3.9455: real time      3.9468

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.1715865E-03  (-0.2295003E-03)
 number of electron     133.0000016 magnetization       1.1235687
 augmentation part       38.4813392 magnetization       0.5816993

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008078 electrons x Angstroem
 Tr[quadrupol]      -643.343420

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.185835 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86572E-02    rms(broyden)= 0.86559E-02
  rms(prec ) = 0.11921E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8629
  2.3703  0.9093  0.4905  0.3697  0.1746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75545758
  Ewald energy   TEWEN  =     28539.82729813
  -Hartree energ DENC   =    -38455.78231459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71465728
  PAW double counting   =     11458.54458321   -11154.04416445
  entropy T*S    EENTRO =        -0.02401318
  eigenvalues    EBANDS =      -484.30411042
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73664708 eV

  energy without entropy =      -84.71263390  energy(sigma->0) =      -84.72464049


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




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


    POTLOK:  cpu time      0.1012: real time      0.1013
    SETDIJ:  cpu time      2.1860: real time      2.1868
     EDDAV:  cpu time      1.3020: real time      1.3046
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2934: real time      0.2936
    MIXING:  cpu time      0.0881: real time      0.0882
    --------------------------------------------
      LOOP:  cpu time      3.9714: real time      3.9751

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.1099294E-03  (-0.3474346E-04)
 number of electron     133.0000016 magnetization       1.1234650
 augmentation part       38.4812805 magnetization       0.5809221

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009806 electrons x Angstroem
 Tr[quadrupol]      -643.343675

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.225594 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18869E-02    rms(broyden)= 0.18862E-02
  rms(prec ) = 0.20139E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8508
  2.4267  0.9757  0.6716  0.4920  0.3588  0.1800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79521176
  Ewald energy   TEWEN  =     28539.82729813
  -Hartree energ DENC   =    -38455.74180773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71349435
  PAW double counting   =     11458.52220807   -11154.02231128
  entropy T*S    EENTRO =        -0.02421539
  eigenvalues    EBANDS =      -484.38237443
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73653715 eV

  energy without entropy =      -84.71232176  energy(sigma->0) =      -84.72442945


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1108
    SETDIJ:  cpu time      2.2000: real time      2.2008
     EDDAV:  cpu time      1.3740: real time      1.3765
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2965: real time      0.2967
    MIXING:  cpu time      0.0890: real time      0.0890
    --------------------------------------------
      LOOP:  cpu time      4.0708: real time      4.0745

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.4838999E-05  (-0.1696683E-05)
 number of electron     133.0000016 magnetization       1.1232615
 augmentation part       38.4811540 magnetization       0.5811805

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009894 electrons x Angstroem
 Tr[quadrupol]      -643.343758

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.227618 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14246E-02    rms(broyden)= 0.14242E-02
  rms(prec ) = 0.15083E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8655
  2.4351  1.1974  0.9410  0.5415  0.3958  0.3657  0.1822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79723494
  Ewald energy   TEWEN  =     28539.82729813
  -Hartree energ DENC   =    -38455.73457845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71259984
  PAW double counting   =     11458.44460544   -11153.94473106
  entropy T*S    EENTRO =        -0.02418405
  eigenvalues    EBANDS =      -484.39074613
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73654199 eV

  energy without entropy =      -84.71235794  energy(sigma->0) =      -84.72444996


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1142: real time      0.1143
    SETDIJ:  cpu time      2.2171: real time      2.2185
     EDDAV:  cpu time      1.3937: real time      1.3942
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2713: real time      0.2713
    MIXING:  cpu time      0.0884: real time      0.0884
    --------------------------------------------
      LOOP:  cpu time      4.0854: real time      4.0874

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.1219916E-04  (-0.6823250E-06)
 number of electron     133.0000016 magnetization       1.1231519
 augmentation part       38.4813600 magnetization       0.5802868

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009612 electrons x Angstroem
 Tr[quadrupol]      -643.342017

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.221138 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10551E-02    rms(broyden)= 0.10550E-02
  rms(prec ) = 0.11563E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9118
  2.4949  1.8105  0.9903  0.5878  0.5525  0.1825  0.3640  0.3118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79075627
  Ewald energy   TEWEN  =     28539.82729813
  -Hartree energ DENC   =    -38455.69829922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71257149
  PAW double counting   =     11458.31382989   -11153.81422914
  entropy T*S    EENTRO =        -0.02421628
  eigenvalues    EBANDS =      -484.42022469
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73655419 eV

  energy without entropy =      -84.71233790  energy(sigma->0) =      -84.72444604


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1095: real time      0.1095
    SETDIJ:  cpu time      2.1825: real time      2.1834
     EDDAV:  cpu time      1.3498: real time      1.3508
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2713: real time      0.2713
    MIXING:  cpu time      0.0904: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time      4.0040: real time      4.0060

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.7544055E-05  (-0.2213436E-06)
 number of electron     133.0000016 magnetization       1.1230617
 augmentation part       38.4813228 magnetization       0.5808553

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009467 electrons x Angstroem
 Tr[quadrupol]      -643.341161

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.217786 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50709E-03    rms(broyden)= 0.50706E-03
  rms(prec ) = 0.58969E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8844
  2.5219  1.9609  0.9925  0.5860  0.5860  0.1824  0.4373  0.3789  0.3139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78740461
  Ewald energy   TEWEN  =     28539.82729813
  -Hartree energ DENC   =    -38455.68631260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71259504
  PAW double counting   =     11458.22338950   -11153.72400148
  entropy T*S    EENTRO =        -0.02418929
  eigenvalues    EBANDS =      -484.42870500
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73656173 eV

  energy without entropy =      -84.71237244  energy(sigma->0) =      -84.72446708


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1108
    SETDIJ:  cpu time      2.1797: real time      2.1806
     EDDAV:  cpu time      1.3243: real time      1.3272
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2887: real time      0.2888
    MIXING:  cpu time      0.0894: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time      3.9935: real time      3.9975

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.5325630E-05  (-0.5175043E-07)
 number of electron     133.0000016 magnetization       1.1229903
 augmentation part       38.4812742 magnetization       0.5805342

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009401 electrons x Angstroem
 Tr[quadrupol]      -643.340832

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.216272 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29093E-03    rms(broyden)= 0.29091E-03
  rms(prec ) = 0.38431E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8702
  2.5381  1.9948  0.9463  0.7390  0.7390  0.5108  0.1824  0.3826  0.3615  0.3075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78589044
  Ewald energy   TEWEN  =     28539.82729813
  -Hartree energ DENC   =    -38455.68126998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71252393
  PAW double counting   =     11458.20637148   -11153.70696085
  entropy T*S    EENTRO =        -0.02420181
  eigenvalues    EBANDS =      -484.43217775
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73656705 eV

  energy without entropy =      -84.71236524  energy(sigma->0) =      -84.72446615


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1230: real time      0.1231
    SETDIJ:  cpu time      2.1905: real time      2.1931
     EDDAV:  cpu time      1.2362: real time      1.2369
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2783: real time      0.2784
    MIXING:  cpu time      0.0931: real time      0.0935
    --------------------------------------------
      LOOP:  cpu time      3.9218: real time      3.9257

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.4422996E-05  (-0.1690127E-07)
 number of electron     133.0000016 magnetization       1.1228921
 augmentation part       38.4812656 magnetization       0.5805097

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009328 electrons x Angstroem
 Tr[quadrupol]      -643.340393

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.214598 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21609E-03    rms(broyden)= 0.21608E-03
  rms(prec ) = 0.29897E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8943
  2.5557  1.9912  1.1724  1.1724  0.6513  0.5403  0.5403  0.1824  0.3773  0.3503
  0.3031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78421740
  Ewald energy   TEWEN  =     28539.82729813
  -Hartree energ DENC   =    -38455.67387422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71246486
  PAW double counting   =     11458.19458219   -11153.69516656
  entropy T*S    EENTRO =        -0.02419739
  eigenvalues    EBANDS =      -484.43785526
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73657148 eV

  energy without entropy =      -84.71237409  energy(sigma->0) =      -84.72447279


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1092: real time      0.1098
    SETDIJ:  cpu time      2.1828: real time      2.1838
     EDDAV:  cpu time      1.0900: real time      1.0903
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2852: real time      0.2852
    MIXING:  cpu time      0.0936: real time      0.0937
    --------------------------------------------
      LOOP:  cpu time      3.7615: real time      3.7634

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.5677313E-05  (-0.4476426E-08)
 number of electron     133.0000016 magnetization       1.1228071
 augmentation part       38.4812761 magnetization       0.5804288

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009219 electrons x Angstroem
 Tr[quadrupol]      -643.339780

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.212095 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15639E-03    rms(broyden)= 0.15639E-03
  rms(prec ) = 0.23917E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8982
  2.5337  2.0303  1.6765  1.0534  0.6324  0.6324  0.5477  0.1824  0.4520  0.3837
  0.3531  0.3011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78171470
  Ewald energy   TEWEN  =     28539.82729813
  -Hartree energ DENC   =    -38455.66447522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71244782
  PAW double counting   =     11458.18187445   -11153.68250176
  entropy T*S    EENTRO =        -0.02420001
  eigenvalues    EBANDS =      -484.44469463
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73657716 eV

  energy without entropy =      -84.71237715  energy(sigma->0) =      -84.72447715


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1106
    SETDIJ:  cpu time      2.1607: real time      2.1612
     EDDAV:  cpu time      1.0860: real time      1.0863
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2660: real time      0.2661
    MIXING:  cpu time      0.0946: real time      0.0946
    --------------------------------------------
      LOOP:  cpu time      3.7185: real time      3.7194

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.4527217E-05  (-0.3626276E-08)
 number of electron     133.0000016 magnetization       1.1227141
 augmentation part       38.4812735 magnetization       0.5803356

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009131 electrons x Angstroem
 Tr[quadrupol]      -643.339278

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.210074 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12023E-03    rms(broyden)= 0.12023E-03
  rms(prec ) = 0.18994E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9254
  2.4866  2.4866  1.8339  0.9965  0.7814  0.7814  0.5579  0.5151  0.1824  0.3815
  0.3815  0.3439  0.3011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77969324
  Ewald energy   TEWEN  =     28539.82729813
  -Hartree energ DENC   =    -38455.65702572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71242101
  PAW double counting   =     11458.17450690   -11153.67513784
  entropy T*S    EENTRO =        -0.02420038
  eigenvalues    EBANDS =      -484.45009639
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73658168 eV

  energy without entropy =      -84.71238130  energy(sigma->0) =      -84.72448149


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1089: real time      0.1090
    SETDIJ:  cpu time      2.1581: real time      2.1588
     EDDAV:  cpu time      1.0841: real time      1.0844
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2712: real time      0.2713
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      3.7205: real time      3.7216

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.4528622E-05  (-0.3117877E-08)
 number of electron     133.0000016 magnetization       1.1226305
 augmentation part       38.4812693 magnetization       0.5802672

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009034 electrons x Angstroem
 Tr[quadrupol]      -643.338718

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.207830 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82743E-04    rms(broyden)= 0.82742E-04
  rms(prec ) = 0.13609E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9410
  2.6062  2.6062  1.8276  1.0022  1.0022  0.7814  0.6950  0.1824  0.5740  0.5094
  0.3900  0.3007  0.3523  0.3439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77745024
  Ewald energy   TEWEN  =     28539.82729813
  -Hartree energ DENC   =    -38455.64869720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71237624
  PAW double counting   =     11458.16790325   -11153.66853043
  entropy T*S    EENTRO =        -0.02420075
  eigenvalues    EBANDS =      -484.45614505
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73658621 eV

  energy without entropy =      -84.71238546  energy(sigma->0) =      -84.72448584


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




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1108: real time      0.1110
    SETDIJ:  cpu time      2.1907: real time      2.1913
     EDDAV:  cpu time      1.0904: real time      1.0909
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2709: real time      0.2709
    MIXING:  cpu time      0.0997: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time      3.7633: real time      3.7646

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.3480622E-05  (-0.2379684E-08)
 number of electron     133.0000016 magnetization       1.1225402
 augmentation part       38.4812714 magnetization       0.5801782

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008942 electrons x Angstroem
 Tr[quadrupol]      -643.338181

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.205718 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60199E-04    rms(broyden)= 0.60198E-04
  rms(prec ) = 0.10199E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9679
  2.9902  2.4936  1.9252  1.1760  1.1760  0.8406  0.6693  0.6693  0.1824  0.5016
  0.5016  0.3930  0.3630  0.3012  0.3347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77533864
  Ewald energy   TEWEN  =     28539.82729813
  -Hartree energ DENC   =    -38455.64079276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71233363
  PAW double counting   =     11458.16552221   -11153.66615614
  entropy T*S    EENTRO =        -0.02420122
  eigenvalues    EBANDS =      -484.46189154
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73658969 eV

  energy without entropy =      -84.71238847  energy(sigma->0) =      -84.72448908


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




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1106
    SETDIJ:  cpu time      2.2058: real time      2.2061
     EDDAV:  cpu time      1.0778: real time      1.0780
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2774: real time      0.2774
    MIXING:  cpu time      0.0862: real time      0.0862
    --------------------------------------------
      LOOP:  cpu time      3.7582: real time      3.7589

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.3211026E-05  (-0.2608775E-08)
 number of electron     133.0000016 magnetization       1.1224397
 augmentation part       38.4812751 magnetization       0.5800862

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008842 electrons x Angstroem
 Tr[quadrupol]      -643.337581

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.203406 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36551E-04    rms(broyden)= 0.36551E-04
  rms(prec ) = 0.65537E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0097
  3.4427  2.4999  2.1196  1.2981  1.2981  0.9041  0.7389  0.7389  0.1824  0.5448
  0.5448  0.4485  0.3955  0.3011  0.3616  0.3367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77302666
  Ewald energy   TEWEN  =     28539.82729813
  -Hartree energ DENC   =    -38455.63244196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71230127
  PAW double counting   =     11458.16536914   -11153.66601216
  entropy T*S    EENTRO =        -0.02420150
  eigenvalues    EBANDS =      -484.46789184
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73659290 eV

  energy without entropy =      -84.71239140  energy(sigma->0) =      -84.72449215


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




--------------------------------------- Iteration      7(  18)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1108
    SETDIJ:  cpu time      2.2070: real time      2.2075
     EDDAV:  cpu time      1.0928: real time      1.0937
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2768: real time      0.2769
    MIXING:  cpu time      0.0886: real time      0.0886
    --------------------------------------------
      LOOP:  cpu time      3.7766: real time      3.7781

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.2647794E-05  (-0.3079731E-08)
 number of electron     133.0000016 magnetization       1.1223745
 augmentation part       38.4812732 magnetization       0.5800331

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008734 electrons x Angstroem
 Tr[quadrupol]      -643.336915

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.200938 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16916E-04    rms(broyden)= 0.16914E-04
  rms(prec ) = 0.24488E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0983
  4.5849  2.5496  2.2760  1.4887  1.4887  0.9237  0.8223  0.8223  0.5956  0.5956
  0.1824  0.5092  0.4425  0.3901  0.3011  0.3610  0.3376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77055842
  Ewald energy   TEWEN  =     28539.82729813
  -Hartree energ DENC   =    -38455.62380365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71226750
  PAW double counting   =     11458.16790006   -11153.66853933
  entropy T*S    EENTRO =        -0.02420201
  eigenvalues    EBANDS =      -484.47403403
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73659555 eV

  energy without entropy =      -84.71239354  energy(sigma->0) =      -84.72449455


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




--------------------------------------- Iteration      7(  19)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1107
    SETDIJ:  cpu time      2.2011: real time      2.2016
     EDDAV:  cpu time      1.0847: real time      1.0851
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.2754: real time      0.2754
    MIXING:  cpu time      0.0899: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time      3.7624: real time      3.7634

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1022134E-05  (-0.1328901E-08)
 number of electron     133.0000016 magnetization       1.1223551
 augmentation part       38.4812730 magnetization       0.5800170

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008664 electrons x Angstroem
 Tr[quadrupol]      -643.336457

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction          0.199331 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82532E-05    rms(broyden)= 0.82521E-05
  rms(prec ) = 0.11011E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1720
  5.9237  2.5377  2.4063  1.5981  1.4810  1.0152  1.0152  0.7210  0.7210  0.1824
  0.5774  0.5774  0.5184  0.4301  0.3011  0.3911  0.3614  0.3373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.76895229
  Ewald energy   TEWEN  =     28539.82729813
  -Hartree energ DENC   =    -38455.61833979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71225050
  PAW double counting   =     11458.16981700   -11153.67045340
  entropy T*S    EENTRO =        -0.02420231
  eigenvalues    EBANDS =      -484.47787835
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73659657 eV

  energy without entropy =      -84.71239426  energy(sigma->0) =      -84.72449542


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




--------------------------------------- Iteration      7(  20)  ---------------------------------------


    POTLOK:  cpu time      0.1110: real time      0.1111
    SETDIJ:  cpu time      2.2011: real time      2.2016
     EDDAV:  cpu time      1.0688: real time      1.0691
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2812: real time      0.2813
    MIXING:  cpu time      0.0924: real time      0.0924
    --------------------------------------------
      LOOP:  cpu time      3.7552: real time      3.7561

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.2003071E-06  (-0.2091122E-09)
 number of electron     133.0000016 magnetization       1.1223462
 augmentation part       38.4812727 magnetization       0.5800088

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008646 electrons x Angstroem
 Tr[quadrupol]      -643.336305

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction          0.198898 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61854E-05    rms(broyden)= 0.61851E-05
  rms(prec ) = 0.86690E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2017
  6.5779  2.5239  2.5239  1.8618  1.2902  1.2902  0.9765  0.7868  0.7868  0.6064
  0.6064  0.1824  0.5213  0.4785  0.4291  0.3011  0.3897  0.3616  0.3373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.76851933
  Ewald energy   TEWEN  =     28539.82729813
  -Hartree energ DENC   =    -38455.61685608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71224682
  PAW double counting   =     11458.17041014   -11153.67104674
  entropy T*S    EENTRO =        -0.02420228
  eigenvalues    EBANDS =      -484.47892545
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73659677 eV

  energy without entropy =      -84.71239449  energy(sigma->0) =      -84.72449563


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




--------------------------------------- Iteration      7(  21)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1105
    SETDIJ:  cpu time      2.2005: real time      2.2009
     EDDAV:  cpu time      1.0702: real time      1.0707
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.3818: real time      3.3827

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.9150972E-07  (-0.7573177E-10)
 number of electron     133.0000016 magnetization       1.1223462
 augmentation part       38.4812727 magnetization       0.5800088

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008640 electrons x Angstroem
 Tr[quadrupol]      -643.336218

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction          0.198777 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.76839859
  Ewald energy   TEWEN  =     28539.82729813
  -Hartree energ DENC   =    -38455.61626390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71224691
  PAW double counting   =     11458.17071256   -11153.67135030
  entropy T*S    EENTRO =        -0.02420227
  eigenvalues    EBANDS =      -484.47939593
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73659686 eV

  energy without entropy =      -84.71239459  energy(sigma->0) =      -84.72449573


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.5517       2 -73.5703       3 -73.5692       4 -73.5813       5 -73.9417
       6 -73.7794       7 -73.9312       8 -73.9454       9 -74.4553      10 -73.4721
      11 -73.5042      12 -73.4462      13 -76.5537      14 -76.9294      15 -39.8099
 
 
 
 E-fermi :   0.2390     XC(G=0):  -5.8409     alpha+bet : -5.8267

 val. band max:        0.2172555805   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2390573876   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0218018071
 Fermi energy:         0.2390438445

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9015      1.00000
      2     -16.3013      1.00000
      3      -9.0151      1.00000
      4      -8.1952      1.00000
      5      -7.3800      1.00000
      6      -6.8982      1.00000
      7      -6.4419      1.00000
      8      -6.4039      1.00000
      9      -6.3951      1.00000
     10      -6.2340      1.00000
     11      -6.1752      1.00000
     12      -6.1708      1.00000
     13      -6.0201      1.00000
     14      -5.7679      1.00000
     15      -5.7435      1.00000
     16      -5.7196      1.00000
     17      -5.6751      1.00000
     18      -5.5554      1.00000
     19      -5.5179      1.00000
     20      -5.3567      1.00000
     21      -4.2308      1.00000
     22      -3.9922      1.00000
     23      -3.9633      1.00000
     24      -3.7951      1.00000
     25      -3.7804      1.00000
     26      -3.7450      1.00000
     27      -3.5892      1.00000
     28      -3.4596      1.00000
     29      -3.4578      1.00000
     30      -3.1500      1.00000
     31      -3.1384      1.00000
     32      -3.0324      1.00000
     33      -3.0280      1.00000
     34      -2.9442      1.00000
     35      -2.7319      1.00000
     36      -2.7057      1.00000
     37      -2.6629      1.00000
     38      -2.5161      1.00000
     39      -2.2350      1.00000
     40      -2.0918      1.00000
     41      -1.9959      1.00000
     42      -1.5039      1.00000
     43      -1.3418      1.00000
     44      -1.2522      1.00000
     45      -1.2487      1.00000
     46      -1.2074      1.00000
     47      -1.2016      1.00000
     48      -1.1699      1.00000
     49      -1.0110      1.00000
     50      -0.8487      1.00000
     51      -0.6154      1.00000
     52      -0.5375      1.00000
     53      -0.3876      1.00000
     54      -0.2037      1.00000
     55      -0.1759      1.00000
     56      -0.0921      1.00000
     57      -0.0278      1.00000
     58      -0.0221      1.00000
     59       0.0421      1.00000
     60       0.0756      1.00000
     61       0.2173      0.73114
     62       0.2391      0.49985
     63       0.2487      0.39238
     64       0.4108      0.00000
     65       0.4195      0.00000
     66       0.5103      0.00000
     67       0.5637      0.00000
     68       0.5658      0.00000
     69       0.5685      0.00000
     70       0.6296      0.00000
     71       1.1600      0.00000
     72       1.2366      0.00000
     73       1.3662      0.00000
     74       1.6672      0.00000
     75       2.7384      0.00000
     76       2.8837      0.00000
     77       2.9402      0.00000
     78       2.9687      0.00000
     79       2.9766      0.00000
     80       3.0160      0.00000
     81       4.4892      0.00000
     82       5.4307      0.00000
     83       5.8445      0.00000
     84       5.9838      0.00000
     85       6.0523      0.00000
     86       6.1395      0.00000
     87       6.2368      0.00000
     88       6.3010      0.00000
     89       6.5168      0.00000
     90       6.5944      0.00000
     91       7.0001      0.00000
     92       7.0600      0.00000
     93       7.8596      0.00000
     94       7.9903      0.00000
     95       8.7061      0.00000
     96       9.3629      0.00000
     97       9.6669      0.00000
     98       9.9778      0.00000
     99      10.1025      0.00000
    100      10.5260      0.00000
    101      10.7945      0.00000
    102      10.9163      0.00000
    103      11.0344      0.00000
    104      11.2490      0.00000
    105      11.3066      0.00000
    106      11.3154      0.00000
    107      11.3928      0.00000
    108      11.7018      0.00000
    109      11.8155      0.00000
    110      11.9862      0.00000
    111      12.1832      0.00000
    112      12.2470      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9006      1.00000
      2     -16.3040      1.00000
      3      -8.2211      1.00000
      4      -7.1873      1.00000
      5      -7.1374      1.00000
      6      -6.2139      1.00000
      7      -5.9157      1.00000
      8      -5.8092      1.00000
      9      -5.6662      1.00000
     10      -5.5333      1.00000
     11      -5.4491      1.00000
     12      -5.3323      1.00000
     13      -5.2951      1.00000
     14      -5.1556      1.00000
     15      -5.0978      1.00000
     16      -4.8535      1.00000
     17      -4.8305      1.00000
     18      -4.6112      1.00000
     19      -4.5398      1.00000
     20      -4.4442      1.00000
     21      -4.4131      1.00000
     22      -4.1099      1.00000
     23      -4.0733      1.00000
     24      -4.0104      1.00000
     25      -3.9741      1.00000
     26      -3.8921      1.00000
     27      -3.8429      1.00000
     28      -3.6146      1.00000
     29      -3.5388      1.00000
     30      -3.4208      1.00000
     31      -3.2885      1.00000
     32      -3.2092      1.00000
     33      -3.1729      1.00000
     34      -3.1151      1.00000
     35      -3.0221      1.00000
     36      -2.9393      1.00000
     37      -2.8806      1.00000
     38      -2.8462      1.00000
     39      -2.7807      1.00000
     40      -2.7468      1.00000
     41      -2.7181      1.00000
     42      -2.6151      1.00000
     43      -2.4792      1.00000
     44      -2.4388      1.00000
     45      -2.3629      1.00000
     46      -2.0717      1.00000
     47      -1.9892      1.00000
     48      -1.9771      1.00000
     49      -1.8963      1.00000
     50      -1.7022      1.00000
     51      -1.6744      1.00000
     52      -1.5713      1.00000
     53      -1.5617      1.00000
     54      -1.4599      1.00000
     55      -1.4130      1.00000
     56      -1.2967      1.00000
     57      -1.2781      1.00000
     58      -1.1517      1.00000
     59      -0.9811      1.00000
     60      -0.8373      1.00000
     61      -0.7357      1.00000
     62      -0.6617      1.00000
     63      -0.6006      1.00000
     64      -0.4197      1.00000
     65      -0.3062      1.00000
     66      -0.0438      1.00000
     67      -0.0107      1.00000
     68       0.1326      0.99869
     69       0.2169      0.73403
     70       0.2853      0.09537
     71       0.6805      0.00000
     72       1.6238      0.00000
     73       2.1810      0.00000
     74       2.2478      0.00000
     75       2.2842      0.00000
     76       3.0568      0.00000
     77       3.1497      0.00000
     78       4.4394      0.00000
     79       4.7820      0.00000
     80       4.9787      0.00000
     81       5.0018      0.00000
     82       5.7721      0.00000
     83       6.2723      0.00000
     84       7.0492      0.00000
     85       7.4130      0.00000
     86       7.5554      0.00000
     87       7.6274      0.00000
     88       7.6509      0.00000
     89       7.7229      0.00000
     90       8.1196      0.00000
     91       8.1673      0.00000
     92       8.2049      0.00000
     93       8.3590      0.00000
     94       8.8853      0.00000
     95       9.0885      0.00000
     96       9.5906      0.00000
     97       9.6604      0.00000
     98       9.6923      0.00000
     99       9.7786      0.00000
    100      10.0031      0.00000
    101      10.1168      0.00000
    102      10.1826      0.00000
    103      10.5524      0.00000
    104      10.7700      0.00000
    105      10.9670      0.00000
    106      11.1908      0.00000
    107      11.6204      0.00000
    108      11.6658      0.00000
    109      11.9154      0.00000
    110      12.2478      0.00000
    111      12.4818      0.00000
    112      12.6232      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9000      1.00000
      2     -16.3100      1.00000
      3      -8.1994      1.00000
      4      -7.1739      1.00000
      5      -7.1356      1.00000
      6      -6.1649      1.00000
      7      -5.9180      1.00000
      8      -5.8618      1.00000
      9      -5.5760      1.00000
     10      -5.4985      1.00000
     11      -5.4395      1.00000
     12      -5.3291      1.00000
     13      -5.3267      1.00000
     14      -5.1681      1.00000
     15      -5.1200      1.00000
     16      -4.8523      1.00000
     17      -4.8319      1.00000
     18      -4.5954      1.00000
     19      -4.5392      1.00000
     20      -4.4524      1.00000
     21      -4.4231      1.00000
     22      -4.1374      1.00000
     23      -4.0506      1.00000
     24      -4.0192      1.00000
     25      -3.9652      1.00000
     26      -3.9423      1.00000
     27      -3.8438      1.00000
     28      -3.6605      1.00000
     29      -3.5330      1.00000
     30      -3.4503      1.00000
     31      -3.3081      1.00000
     32      -3.2195      1.00000
     33      -3.2020      1.00000
     34      -3.1441      1.00000
     35      -3.0323      1.00000
     36      -2.8856      1.00000
     37      -2.8523      1.00000
     38      -2.8024      1.00000
     39      -2.7765      1.00000
     40      -2.7522      1.00000
     41      -2.7291      1.00000
     42      -2.5995      1.00000
     43      -2.5057      1.00000
     44      -2.4286      1.00000
     45      -2.3415      1.00000
     46      -2.0113      1.00000
     47      -1.9886      1.00000
     48      -1.9356      1.00000
     49      -1.8291      1.00000
     50      -1.7782      1.00000
     51      -1.6554      1.00000
     52      -1.5756      1.00000
     53      -1.5521      1.00000
     54      -1.4705      1.00000
     55      -1.4477      1.00000
     56      -1.3983      1.00000
     57      -1.2882      1.00000
     58      -1.1569      1.00000
     59      -1.1181      1.00000
     60      -0.7218      1.00000
     61      -0.7076      1.00000
     62      -0.6569      1.00000
     63      -0.5966      1.00000
     64      -0.4672      1.00000
     65      -0.2924      1.00000
     66      -0.0571      1.00000
     67       0.0039      1.00000
     68       0.1102      0.99987
     69       0.1903      0.91620
     70       0.3067      0.02781
     71       0.6513      0.00000
     72       1.6558      0.00000
     73       2.2178      0.00000
     74       2.2733      0.00000
     75       2.2950      0.00000
     76       3.1024      0.00000
     77       3.1474      0.00000
     78       4.2333      0.00000
     79       4.7492      0.00000
     80       4.9105      0.00000
     81       5.0632      0.00000
     82       5.8061      0.00000
     83       6.3852      0.00000
     84       6.8562      0.00000
     85       7.4280      0.00000
     86       7.5941      0.00000
     87       7.6454      0.00000
     88       7.6865      0.00000
     89       7.7241      0.00000
     90       8.0144      0.00000
     91       8.1354      0.00000
     92       8.2042      0.00000
     93       8.4837      0.00000
     94       8.8237      0.00000
     95       9.1784      0.00000
     96       9.5520      0.00000
     97       9.6455      0.00000
     98       9.6757      0.00000
     99       9.7691      0.00000
    100       9.9916      0.00000
    101      10.0935      0.00000
    102      10.3371      0.00000
    103      10.5504      0.00000
    104      10.7842      0.00000
    105      11.0230      0.00000
    106      11.3127      0.00000
    107      11.5112      0.00000
    108      11.7904      0.00000
    109      11.9379      0.00000
    110      12.2838      0.00000
    111      12.5833      0.00000
    112      12.6592      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9004      1.00000
      2     -16.3065      1.00000
      3      -8.2140      1.00000
      4      -7.1697      1.00000
      5      -7.1418      1.00000
      6      -6.1772      1.00000
      7      -5.9025      1.00000
      8      -5.8674      1.00000
      9      -5.6381      1.00000
     10      -5.5096      1.00000
     11      -5.4225      1.00000
     12      -5.3276      1.00000
     13      -5.2932      1.00000
     14      -5.1418      1.00000
     15      -5.1022      1.00000
     16      -4.8528      1.00000
     17      -4.8295      1.00000
     18      -4.6180      1.00000
     19      -4.5496      1.00000
     20      -4.4563      1.00000
     21      -4.4154      1.00000
     22      -4.1046      1.00000
     23      -4.0778      1.00000
     24      -4.0130      1.00000
     25      -3.9703      1.00000
     26      -3.9231      1.00000
     27      -3.8591      1.00000
     28      -3.6304      1.00000
     29      -3.5490      1.00000
     30      -3.4322      1.00000
     31      -3.3057      1.00000
     32      -3.2145      1.00000
     33      -3.1902      1.00000
     34      -3.1349      1.00000
     35      -3.0236      1.00000
     36      -2.8831      1.00000
     37      -2.8633      1.00000
     38      -2.8413      1.00000
     39      -2.7793      1.00000
     40      -2.7605      1.00000
     41      -2.7339      1.00000
     42      -2.6047      1.00000
     43      -2.4969      1.00000
     44      -2.4371      1.00000
     45      -2.3431      1.00000
     46      -2.0626      1.00000
     47      -1.9879      1.00000
     48      -1.9732      1.00000
     49      -1.8545      1.00000
     50      -1.6975      1.00000
     51      -1.6440      1.00000
     52      -1.5855      1.00000
     53      -1.5655      1.00000
     54      -1.4604      1.00000
     55      -1.4238      1.00000
     56      -1.3991      1.00000
     57      -1.2838      1.00000
     58      -1.1595      1.00000
     59      -1.0925      1.00000
     60      -0.7525      1.00000
     61      -0.7016      1.00000
     62      -0.6439      1.00000
     63      -0.5938      1.00000
     64      -0.4326      1.00000
     65      -0.3352      1.00000
     66      -0.0450      1.00000
     67       0.0081      1.00000
     68       0.1201      0.99962
     69       0.2079      0.81065
     70       0.3013      0.03904
     71       0.6339      0.00000
     72       1.6971      0.00000
     73       2.1799      0.00000
     74       2.2387      0.00000
     75       2.2897      0.00000
     76       3.0832      0.00000
     77       3.1574      0.00000
     78       4.3608      0.00000
     79       4.6779      0.00000
     80       4.9154      0.00000
     81       5.0939      0.00000
     82       5.6644      0.00000
     83       6.3609      0.00000
     84       6.9567      0.00000
     85       7.4912      0.00000
     86       7.5391      0.00000
     87       7.6061      0.00000
     88       7.6598      0.00000
     89       7.7477      0.00000
     90       8.0860      0.00000
     91       8.1624      0.00000
     92       8.1916      0.00000
     93       8.5294      0.00000
     94       8.9291      0.00000
     95       9.1476      0.00000
     96       9.5060      0.00000
     97       9.6474      0.00000
     98       9.7978      0.00000
     99       9.8327      0.00000
    100      10.0025      0.00000
    101      10.0601      0.00000
    102      10.3730      0.00000
    103      10.5273      0.00000
    104      10.8236      0.00000
    105      11.1138      0.00000
    106      11.3312      0.00000
    107      11.5557      0.00000
    108      11.6529      0.00000
    109      11.7437      0.00000
    110      12.2412      0.00000
    111      12.5226      0.00000
    112      12.6315      0.00000
 Fermi energy:         0.2390438445

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.8954      1.00000
      2     -16.2909      1.00000
      3      -8.9999      1.00000
      4      -8.1896      1.00000
      5      -7.3728      1.00000
      6      -6.8527      1.00000
      7      -6.3740      1.00000
      8      -6.3215      1.00000
      9      -6.3085      1.00000
     10      -6.2033      1.00000
     11      -6.1434      1.00000
     12      -6.1379      1.00000
     13      -5.9989      1.00000
     14      -5.7470      1.00000
     15      -5.7246      1.00000
     16      -5.6868      1.00000
     17      -5.6561      1.00000
     18      -5.4986      1.00000
     19      -5.4627      1.00000
     20      -5.3219      1.00000
     21      -4.2133      1.00000
     22      -3.9690      1.00000
     23      -3.9415      1.00000
     24      -3.7319      1.00000
     25      -3.7193      1.00000
     26      -3.6798      1.00000
     27      -3.5027      1.00000
     28      -3.3421      1.00000
     29      -3.3384      1.00000
     30      -3.1035      1.00000
     31      -3.0872      1.00000
     32      -3.0012      1.00000
     33      -2.9995      1.00000
     34      -2.9033      1.00000
     35      -2.6696      1.00000
     36      -2.6365      1.00000
     37      -2.6104      1.00000
     38      -2.4860      1.00000
     39      -2.2050      1.00000
     40      -2.0667      1.00000
     41      -1.9677      1.00000
     42      -1.4689      1.00000
     43      -1.2657      1.00000
     44      -1.2089      1.00000
     45      -1.1802      1.00000
     46      -1.1588      1.00000
     47      -1.1391      1.00000
     48      -1.1258      1.00000
     49      -0.9372      1.00000
     50      -0.8094      1.00000
     51      -0.5817      1.00000
     52      -0.5123      1.00000
     53      -0.3493      1.00000
     54      -0.1353      1.00000
     55      -0.1114      1.00000
     56      -0.0400      1.00000
     57       0.0208      1.00000
     58       0.0262      1.00000
     59       0.1032      0.99994
     60       0.1414      0.99714
     61       0.3658      0.00017
     62       0.3702      0.00010
     63       0.3808      0.00003
     64       0.4542      0.00000
     65       0.4554      0.00000
     66       0.5608      0.00000
     67       0.6033      0.00000
     68       0.6429      0.00000
     69       0.6487      0.00000
     70       0.6566      0.00000
     71       1.1761      0.00000
     72       1.2431      0.00000
     73       1.3749      0.00000
     74       1.6827      0.00000
     75       2.7747      0.00000
     76       2.9292      0.00000
     77       2.9915      0.00000
     78       3.0031      0.00000
     79       3.0081      0.00000
     80       3.0651      0.00000
     81       4.4949      0.00000
     82       5.4387      0.00000
     83       5.8555      0.00000
     84       6.0024      0.00000
     85       6.0815      0.00000
     86       6.1985      0.00000
     87       6.2679      0.00000
     88       6.3271      0.00000
     89       6.5355      0.00000
     90       6.6422      0.00000
     91       7.0434      0.00000
     92       7.1083      0.00000
     93       7.8834      0.00000
     94       8.0116      0.00000
     95       8.7284      0.00000
     96       9.3739      0.00000
     97       9.6794      0.00000
     98       9.9896      0.00000
     99      10.1203      0.00000
    100      10.5367      0.00000
    101      10.8120      0.00000
    102      10.9310      0.00000
    103      11.0460      0.00000
    104      11.2631      0.00000
    105      11.3162      0.00000
    106      11.3228      0.00000
    107      11.4031      0.00000
    108      11.7095      0.00000
    109      11.8215      0.00000
    110      11.9894      0.00000
    111      12.1940      0.00000
    112      12.2509      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.8945      1.00000
      2     -16.2936      1.00000
      3      -8.2159      1.00000
      4      -7.1676      1.00000
      5      -7.1155      1.00000
      6      -6.2037      1.00000
      7      -5.8967      1.00000
      8      -5.7880      1.00000
      9      -5.6427      1.00000
     10      -5.4802      1.00000
     11      -5.3948      1.00000
     12      -5.2878      1.00000
     13      -5.2575      1.00000
     14      -5.1093      1.00000
     15      -5.0545      1.00000
     16      -4.7685      1.00000
     17      -4.7321      1.00000
     18      -4.5530      1.00000
     19      -4.4974      1.00000
     20      -4.4118      1.00000
     21      -4.3756      1.00000
     22      -4.0787      1.00000
     23      -4.0028      1.00000
     24      -3.9468      1.00000
     25      -3.9214      1.00000
     26      -3.8357      1.00000
     27      -3.7792      1.00000
     28      -3.5716      1.00000
     29      -3.4840      1.00000
     30      -3.3916      1.00000
     31      -3.2502      1.00000
     32      -3.1607      1.00000
     33      -3.1463      1.00000
     34      -3.0694      1.00000
     35      -2.9959      1.00000
     36      -2.8988      1.00000
     37      -2.8399      1.00000
     38      -2.8156      1.00000
     39      -2.7433      1.00000
     40      -2.7103      1.00000
     41      -2.6904      1.00000
     42      -2.5673      1.00000
     43      -2.4338      1.00000
     44      -2.3711      1.00000
     45      -2.2842      1.00000
     46      -2.0220      1.00000
     47      -1.8979      1.00000
     48      -1.8734      1.00000
     49      -1.8473      1.00000
     50      -1.6562      1.00000
     51      -1.6405      1.00000
     52      -1.5443      1.00000
     53      -1.4994      1.00000
     54      -1.4243      1.00000
     55      -1.3589      1.00000
     56      -1.2553      1.00000
     57      -1.2364      1.00000
     58      -1.0936      1.00000
     59      -0.9179      1.00000
     60      -0.7882      1.00000
     61      -0.6755      1.00000
     62      -0.6142      1.00000
     63      -0.5184      1.00000
     64      -0.3681      1.00000
     65      -0.2497      1.00000
     66       0.0100      1.00000
     67       0.0474      1.00000
     68       0.2037      0.84157
     69       0.3390      0.00234
     70       0.3765      0.00005
     71       0.7267      0.00000
     72       1.6733      0.00000
     73       2.2355      0.00000
     74       2.3181      0.00000
     75       2.3462      0.00000
     76       3.0787      0.00000
     77       3.1857      0.00000
     78       4.4591      0.00000
     79       4.8018      0.00000
     80       5.0136      0.00000
     81       5.0332      0.00000
     82       5.8023      0.00000
     83       6.2805      0.00000
     84       7.0576      0.00000
     85       7.4257      0.00000
     86       7.5909      0.00000
     87       7.6561      0.00000
     88       7.6603      0.00000
     89       7.7352      0.00000
     90       8.1345      0.00000
     91       8.1906      0.00000
     92       8.2202      0.00000
     93       8.3823      0.00000
     94       8.9129      0.00000
     95       9.1053      0.00000
     96       9.6015      0.00000
     97       9.6735      0.00000
     98       9.7061      0.00000
     99       9.7978      0.00000
    100      10.0148      0.00000
    101      10.1293      0.00000
    102      10.1942      0.00000
    103      10.5643      0.00000
    104      10.7871      0.00000
    105      10.9734      0.00000
    106      11.1984      0.00000
    107      11.6341      0.00000
    108      11.6811      0.00000
    109      11.9286      0.00000
    110      12.2648      0.00000
    111      12.5001      0.00000
    112      12.6360      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.8938      1.00000
      2     -16.2997      1.00000
      3      -8.1943      1.00000
      4      -7.1550      1.00000
      5      -7.1140      1.00000
      6      -6.1543      1.00000
      7      -5.8977      1.00000
      8      -5.8447      1.00000
      9      -5.5479      1.00000
     10      -5.4561      1.00000
     11      -5.3801      1.00000
     12      -5.2946      1.00000
     13      -5.2813      1.00000
     14      -5.1256      1.00000
     15      -5.0747      1.00000
     16      -4.7654      1.00000
     17      -4.7276      1.00000
     18      -4.5416      1.00000
     19      -4.4933      1.00000
     20      -4.4168      1.00000
     21      -4.3849      1.00000
     22      -4.1113      1.00000
     23      -3.9870      1.00000
     24      -3.9493      1.00000
     25      -3.9206      1.00000
     26      -3.8805      1.00000
     27      -3.7771      1.00000
     28      -3.6183      1.00000
     29      -3.4863      1.00000
     30      -3.4024      1.00000
     31      -3.2827      1.00000
     32      -3.1862      1.00000
     33      -3.1519      1.00000
     34      -3.0916      1.00000
     35      -3.0031      1.00000
     36      -2.8432      1.00000
     37      -2.8170      1.00000
     38      -2.7666      1.00000
     39      -2.7419      1.00000
     40      -2.7220      1.00000
     41      -2.6946      1.00000
     42      -2.5575      1.00000
     43      -2.4630      1.00000
     44      -2.3631      1.00000
     45      -2.2663      1.00000
     46      -1.9308      1.00000
     47      -1.8824      1.00000
     48      -1.8564      1.00000
     49      -1.7981      1.00000
     50      -1.7380      1.00000
     51      -1.6022      1.00000
     52      -1.5527      1.00000
     53      -1.4922      1.00000
     54      -1.4296      1.00000
     55      -1.4155      1.00000
     56      -1.3474      1.00000
     57      -1.2395      1.00000
     58      -1.1019      1.00000
     59      -1.0599      1.00000
     60      -0.6651      1.00000
     61      -0.6245      1.00000
     62      -0.6056      1.00000
     63      -0.5486      1.00000
     64      -0.4117      1.00000
     65      -0.2322      1.00000
     66      -0.0099      1.00000
     67       0.0662      1.00000
     68       0.1772      0.95989
     69       0.3122      0.01927
     70       0.3913      0.00001
     71       0.7094      0.00000
     72       1.7059      0.00000
     73       2.2757      0.00000
     74       2.3384      0.00000
     75       2.3526      0.00000
     76       3.1319      0.00000
     77       3.1746      0.00000
     78       4.2473      0.00000
     79       4.7746      0.00000
     80       4.9462      0.00000
     81       5.0942      0.00000
     82       5.8326      0.00000
     83       6.3965      0.00000
     84       6.8635      0.00000
     85       7.4411      0.00000
     86       7.6048      0.00000
     87       7.6831      0.00000
     88       7.7186      0.00000
     89       7.7311      0.00000
     90       8.0277      0.00000
     91       8.1580      0.00000
     92       8.2235      0.00000
     93       8.5071      0.00000
     94       8.8496      0.00000
     95       9.1967      0.00000
     96       9.5638      0.00000
     97       9.6604      0.00000
     98       9.6917      0.00000
     99       9.7852      0.00000
    100      10.0019      0.00000
    101      10.1068      0.00000
    102      10.3464      0.00000
    103      10.5574      0.00000
    104      10.8006      0.00000
    105      11.0315      0.00000
    106      11.3244      0.00000
    107      11.5259      0.00000
    108      11.8043      0.00000
    109      11.9512      0.00000
    110      12.3005      0.00000
    111      12.5928      0.00000
    112      12.6730      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.8942      1.00000
      2     -16.2961      1.00000
      3      -8.2090      1.00000
      4      -7.1495      1.00000
      5      -7.1207      1.00000
      6      -6.1669      1.00000
      7      -5.8863      1.00000
      8      -5.8421      1.00000
      9      -5.6157      1.00000
     10      -5.4548      1.00000
     11      -5.3716      1.00000
     12      -5.2825      1.00000
     13      -5.2569      1.00000
     14      -5.0973      1.00000
     15      -5.0599      1.00000
     16      -4.7669      1.00000
     17      -4.7290      1.00000
     18      -4.5594      1.00000
     19      -4.5088      1.00000
     20      -4.4224      1.00000
     21      -4.3780      1.00000
     22      -4.0747      1.00000
     23      -4.0081      1.00000
     24      -3.9412      1.00000
     25      -3.9302      1.00000
     26      -3.8648      1.00000
     27      -3.7928      1.00000
     28      -3.5916      1.00000
     29      -3.4964      1.00000
     30      -3.3878      1.00000
     31      -3.2764      1.00000
     32      -3.1795      1.00000
     33      -3.1463      1.00000
     34      -3.0821      1.00000
     35      -2.9962      1.00000
     36      -2.8414      1.00000
     37      -2.8287      1.00000
     38      -2.8099      1.00000
     39      -2.7424      1.00000
     40      -2.7259      1.00000
     41      -2.7018      1.00000
     42      -2.5595      1.00000
     43      -2.4534      1.00000
     44      -2.3691      1.00000
     45      -2.2688      1.00000
     46      -2.0091      1.00000
     47      -1.8929      1.00000
     48      -1.8601      1.00000
     49      -1.8217      1.00000
     50      -1.6524      1.00000
     51      -1.5993      1.00000
     52      -1.5386      1.00000
     53      -1.5221      1.00000
     54      -1.4255      1.00000
     55      -1.3693      1.00000
     56      -1.3662      1.00000
     57      -1.2337      1.00000
     58      -1.1026      1.00000
     59      -1.0359      1.00000
     60      -0.6940      1.00000
     61      -0.6397      1.00000
     62      -0.5892      1.00000
     63      -0.5351      1.00000
     64      -0.3717      1.00000
     65      -0.2749      1.00000
     66       0.0056      1.00000
     67       0.0675      1.00000
     68       0.1873      0.92829
     69       0.3268      0.00653
     70       0.3910      0.00001
     71       0.6856      0.00000
     72       1.7477      0.00000
     73       2.2230      0.00000
     74       2.3173      0.00000
     75       2.3504      0.00000
     76       3.1089      0.00000
     77       3.1885      0.00000
     78       4.3781      0.00000
     79       4.7040      0.00000
     80       4.9436      0.00000
     81       5.1223      0.00000
     82       5.6966      0.00000
     83       6.3740      0.00000
     84       6.9645      0.00000
     85       7.5022      0.00000
     86       7.5512      0.00000
     87       7.6413      0.00000
     88       7.6889      0.00000
     89       7.7600      0.00000
     90       8.0988      0.00000
     91       8.1827      0.00000
     92       8.2139      0.00000
     93       8.5531      0.00000
     94       8.9562      0.00000
     95       9.1607      0.00000
     96       9.5217      0.00000
     97       9.6652      0.00000
     98       9.8100      0.00000
     99       9.8478      0.00000
    100      10.0188      0.00000
    101      10.0701      0.00000
    102      10.3774      0.00000
    103      10.5379      0.00000
    104      10.8397      0.00000
    105      11.1232      0.00000
    106      11.3394      0.00000
    107      11.5695      0.00000
    108      11.6677      0.00000
    109      11.7563      0.00000
    110      12.2589      0.00000
    111      12.5393      0.00000
    112      12.6424      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
 -6.623   0.004  -0.002  -0.007  -0.001  -6.722   0.003  -0.002
  0.004  -6.445   0.003  -0.003  -0.012   0.003  -6.549   0.003
 -0.002   0.003  -6.431   0.005  -0.002  -0.002   0.003  -6.535
 -0.007  -0.003   0.005  -6.447   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.622  -0.001  -0.012  -0.002
 -6.722   0.003  -0.002  -0.007  -0.001  -6.805   0.003  -0.002
  0.003  -6.549   0.003  -0.003  -0.012   0.003  -6.637   0.003
 -0.002   0.003  -6.535   0.005  -0.002  -0.002   0.003  -6.624
 -0.007  -0.003   0.005  -6.551   0.004  -0.006  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.721  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.003  -0.086
 -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   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.604   0.004   0.003  -0.006   0.001  -6.704   0.004   0.003
  0.004  -6.430   0.004  -0.001  -0.012   0.004  -6.535   0.003
  0.003   0.004  -6.408   0.005   0.001   0.003   0.003  -6.513
 -0.006  -0.001   0.005  -6.430   0.004  -0.006  -0.001   0.005
  0.001  -0.012   0.001   0.004  -6.605   0.001  -0.011   0.001
 -6.704   0.004   0.003  -0.006   0.001  -6.787   0.004   0.003
  0.004  -6.535   0.003  -0.001  -0.011   0.004  -6.623   0.003
  0.003   0.003  -6.513   0.005   0.001   0.003   0.003  -6.602
 -0.006  -0.001   0.005  -6.535   0.004  -0.005  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.705   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.058
  0.003  -0.003  -0.088  -0.004   0.002   0.003  -0.003  -0.086
 -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   0.006   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
  2.541   0.008  -0.044  -0.187  -0.003  -1.707  -0.006   0.030   0.010   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.616   0.079  -0.072  -0.201  -0.004  -2.681  -0.051   0.049   0.032   0.030  -0.011  -0.278  -0.006  -0.001   0.021
 -0.044   0.079   4.487   0.114  -0.027   0.032  -0.052  -2.936  -0.074   0.019   1.050  -0.175  -0.002  -0.375  -0.002   0.000
 -0.187  -0.072   0.114   4.569   0.004   0.024   0.049  -0.072  -2.650  -0.001   0.040  -0.018  -0.001  -0.005  -0.279  -0.000
 -0.003  -0.201  -0.027   0.004   2.547   0.003   0.020   0.017  -0.003  -1.710  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.707  -0.004   0.032   0.024   0.003   2.464   0.003  -0.021   0.105  -0.002   0.002   0.001  -0.000  -0.002   0.055  -0.000
 -0.006  -2.681  -0.052   0.049   0.020   0.003   2.632   0.034  -0.034   0.100  -0.016   0.004   0.266   0.004   0.001  -0.019
  0.030  -0.051  -2.936  -0.072   0.017  -0.021   0.034   3.164   0.048  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.010   0.049  -0.074  -2.650  -0.003   0.105  -0.034   0.048   2.610   0.001  -0.022   0.008   0.001   0.003   0.266   0.000
  0.003   0.032   0.019  -0.001  -1.710  -0.002   0.100  -0.012   0.001   2.466   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.030   1.050   0.040  -0.003   0.002  -0.016  -0.838  -0.022   0.002   2.415  -0.501  -0.000   0.191  -0.000   0.000
  0.001  -0.011  -0.175  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.000   0.266   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.375  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.279   0.001   0.055   0.001   0.001   0.266  -0.001  -0.000   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   0.000  -0.000   0.003  -0.000  -0.019  -0.000   0.000  -0.003   0.000  -0.000  -0.014  -0.000   0.000   0.001
 -0.000   0.000   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.023   0.140   0.026   0.059  -0.116  -0.014  -0.086  -0.016  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.023   0.067   0.012   0.031   0.014  -0.015  -0.037  -0.007  -0.020  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.140   0.012   0.192   0.005   0.090  -0.094  -0.008  -0.112  -0.003  -0.060   0.021  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.031   0.005   0.086   0.008  -0.017  -0.020  -0.003  -0.050  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.059   0.014   0.090   0.008   0.119  -0.040  -0.008  -0.055  -0.005  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.015  -0.094  -0.017  -0.040   0.068   0.009   0.056   0.010   0.027  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.014  -0.037  -0.008  -0.020  -0.008   0.009   0.016   0.005   0.013   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.086  -0.007  -0.112  -0.003  -0.055   0.056   0.005   0.059   0.002   0.036  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.016  -0.020  -0.003  -0.050  -0.005   0.010   0.013   0.002   0.024   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.060  -0.005  -0.072   0.027   0.005   0.036   0.003   0.038  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.021  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   0.001  -0.003   0.002   0.000   0.003  -0.001   0.002  -0.001   0.000   0.000   0.000  -0.001   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000


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


 vacuum level on the upper side and lower side of the slab       (xc-potential included)        -0.027         0.030
    CHARGE:  cpu time      0.4076: real time      0.4076
    FORLOC:  cpu time      0.0141: real time      0.0141
    FORNL :  cpu time      1.9104: real time      1.9108
    STRESS:  cpu time      3.1902: real time      3.1908
    FORCOR:  cpu time      0.0467: real time      0.0467
    FORHAR:  cpu time      0.0091: real time      0.0090
    MIXING:  cpu time      0.1083: real time      0.1083
    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   289.56963   289.56963   289.56963
  Ewald   35327.04085 35318.38549-42105.61448   126.91770   104.00476   101.52562
  Hartree 37518.30646 37535.22081-36597.91401    76.43613    54.09549    48.66879
  E(xc)    -592.08676  -592.23124  -598.16978     0.17482     0.20867     0.21830
  Local  -75163.90708-75179.83095 76260.00169  -190.01981  -146.33752  -137.32819
  n-local    -3.27620    -1.96666    -3.57429     3.95806     1.42006     1.39746
  augment   629.37226   629.19106   672.83730    -2.49019    -1.17295    -1.54735
  Kinetic  1975.52273  1981.98578  2093.06975   -15.38508   -12.21180   -13.07748
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.45810   -19.67607    10.20581    -0.40837     0.00672    -0.14284
  in kB     -57.06434   -57.70360    29.93037    -1.19760     0.01969    -0.41890
  external pressure =      -28.28 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
 -----------------------------------------------------------------------------------------------
   0.123E+00 0.342E-01 0.192E+04   -.139E+00 -.459E-01 -.192E+04   0.101E-01 0.618E-02 -.120E+01   -.123E-07 0.234E-05 0.116E-03
   -.653E-01 0.787E-01 0.192E+04   0.137E+00 -.872E-01 -.192E+04   -.563E-01 0.593E-02 -.110E+01   -.352E-06 0.160E-05 0.110E-03
   0.752E-01 -.108E+00 0.192E+04   -.371E-01 0.147E+00 -.192E+04   -.172E-01 -.307E-01 -.127E+01   -.878E-06 -.198E-05 0.110E-03
   -.590E-02 0.658E-02 0.192E+04   0.342E-01 -.130E-01 -.192E+04   -.389E-01 -.173E-03 -.208E+01   0.857E-06 -.189E-05 0.111E-03
   0.486E+00 0.240E+01 0.216E+03   -.494E+00 -.271E+01 -.216E+03   0.212E-01 0.273E+00 0.100E+01   -.913E-05 0.975E-05 0.159E-03
   0.474E+00 -.934E+00 0.216E+03   -.427E+00 0.907E+00 -.216E+03   -.593E-01 0.519E-01 0.105E+01   0.922E-05 0.165E-05 0.161E-03
   -.252E+01 -.702E+00 0.214E+03   0.283E+01 0.920E+00 -.214E+03   -.265E+00 -.249E+00 0.998E+00   -.657E-05 -.158E-07 0.148E-03
   0.335E+01 -.729E+00 0.216E+03   -.356E+01 0.867E+00 -.216E+03   0.157E+00 -.112E+00 0.999E+00   0.692E-05 -.111E-04 0.162E-03
   0.153E+02 0.125E+02 -.133E+04   -.153E+02 -.124E+02 0.133E+04   -.255E-01 -.534E-01 -.126E+01   -.227E-05 0.225E-06 0.633E-04
   -.131E+02 0.446E+01 -.145E+04   0.130E+02 -.454E+01 0.145E+04   0.718E-01 0.824E-01 0.358E+00   0.221E-05 0.234E-05 0.961E-04
   -.780E+01 -.174E+02 -.145E+04   0.774E+01 0.176E+02 0.145E+04   0.594E-01 -.176E+00 0.117E+01   0.101E-05 -.348E-06 0.953E-04
   0.577E+01 -.678E+00 -.146E+04   -.573E+01 0.688E+00 0.146E+04   -.427E-01 -.629E-02 0.773E+00   -.662E-06 -.208E-05 0.954E-04
   0.121E+03 0.144E+03 -.128E+04   -.144E+03 -.172E+03 0.128E+04   0.235E+02 0.280E+02 -.703E+01   0.380E-06 -.380E-05 0.877E-04
   -.697E+02 -.160E+03 -.135E+04   0.519E+02 0.201E+03 0.136E+04   0.178E+02 -.409E+02 -.157E+02   0.183E-05 0.123E-04 0.516E-04
   -.870E+02 0.266E+02 -.218E+03   0.944E+02 -.299E+02 0.218E+03   -.740E+01 0.328E+01 -.284E+00   0.236E-05 -.368E-06 0.243E-05
 -----------------------------------------------------------------------------------------------
   -.337E+02 0.980E+01 0.236E+02   0.000E+00 0.107E-13 0.153E-11   0.337E+02 -.980E+01 -.236E+02   0.490E-05 0.860E-05 0.157E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.005143     -0.005540     -1.021349
      4.15779      0.80017      8.00000         0.015362     -0.002591     -0.936655
      2.77186      3.20067      8.00000         0.020950      0.007722     -1.057629
      5.54372      3.20067      8.00000        -0.010510     -0.006655     -1.485310
      5.54372      1.60033     10.26321         0.013257     -0.038200      1.194280
      2.77186      1.60033     10.26321        -0.012807      0.025025      1.007338
      6.92965      4.00083     10.26321         0.043311     -0.030859      1.183116
      4.15779      4.00083     10.26321        -0.057889      0.025167      1.115637
      5.49663      0.00501     12.75446         0.016185      0.028915     -0.136286
      5.49948      4.80010     12.66157        -0.001024      0.002615     -0.005281
      6.88143      2.40146     12.67682        -0.001796      0.005194     -0.002575
      4.11424      2.40399     12.66516        -0.000937      0.004229     -0.003660
      8.24364      4.71278     14.76160         0.052226      0.046652      0.226061
      0.71539      0.92010     15.39450        -0.057287     -0.051128     -0.071918
      1.61167      0.50627     15.41902        -0.013899     -0.010546     -0.005767
 -----------------------------------------------------------------------------------
    total drift:                               -0.000843      0.000479     -0.000514


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73659686 eV

  energy  without entropy=      -84.71239459  energy(sigma->0) =      -84.72449573
 d Force =-0.1574967E-03[-0.678E-02, 0.647E-02]  d Energy =-0.1362441E-04-0.144E-03
 d Force =-0.3840118E+02[-0.385E+02,-0.383E+02]  d Ewald  =-0.3839994E+02-0.124E-02
 


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


    POTLOK:  cpu time      2.3482: real time      2.3486


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


 Finite differences progress:
  Degree of freedom:   3/  9
  Displacement:        2/  2
  Total:               6/ 18
      MLFF:  cpu time      0.0007: real time      0.0017
    WAVPRE:  cpu time      0.2906: real time      0.2907
    FEWALD:  cpu time      0.0089: real time      0.0089
    ORTHCH:  cpu time      0.2914: real time      0.2915
     LOOP+:  cpu time     92.4957: real time     92.5436


--------------------------------------- Ionic step        8  -------------------------------------------




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


    POTLOK:  cpu time      0.1093: real time      0.1094
    SETDIJ:  cpu time      2.1986: real time      2.1990
     EDDAV:  cpu time      1.2684: real time      1.2688
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2770: real time      0.2771
    MIXING:  cpu time      0.0670: real time      0.0670
    --------------------------------------------
      LOOP:  cpu time      3.9210: real time      3.9219

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.5516350E-02  (-0.2205579E+00)
 number of electron     133.0000012 magnetization       1.1225732
 augmentation part       38.4798892 magnetization       0.5783399

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008638 electrons x Angstroem
 Tr[quadrupol]      -643.370613

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction          0.198980 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51376E-01    rms(broyden)= 0.51168E-01
  rms(prec ) = 0.52335E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.76860153
  Ewald energy   TEWEN  =     28519.81245399
  -Hartree energ DENC   =    -38435.34895971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70623105
  PAW double counting   =     11458.17084637   -11153.67148604
  entropy T*S    EENTRO =        -0.02409357
  eigenvalues    EBANDS =      -484.72063340
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73108042 eV

  energy without entropy =      -84.70698685  energy(sigma->0) =      -84.71903364


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




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


    POTLOK:  cpu time      0.0883: real time      0.0884
    SETDIJ:  cpu time      2.1961: real time      2.1966
     EDDAV:  cpu time      1.3172: real time      1.3181
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2850: real time      0.2850
    MIXING:  cpu time      0.0678: real time      0.0678
    --------------------------------------------
      LOOP:  cpu time      3.9550: real time      3.9566

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.2569642E-02  (-0.3451946E-02)
 number of electron     133.0000012 magnetization       1.1240026
 augmentation part       38.4859014 magnetization       0.5749697

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.001925 electrons x Angstroem
 Tr[quadrupol]      -643.339874

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction          0.044354 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34437E-01    rms(broyden)= 0.34421E-01
  rms(prec ) = 0.38324E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9630
  0.9630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.61398717
  Ewald energy   TEWEN  =     28519.81245399
  -Hartree energ DENC   =    -38434.80560072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71818178
  PAW double counting   =     11455.90331476   -11151.40464114
  entropy T*S    EENTRO =        -0.02406247
  eigenvalues    EBANDS =      -485.12324278
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73365006 eV

  energy without entropy =      -84.70958759  energy(sigma->0) =      -84.72161883


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




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


    POTLOK:  cpu time      0.0997: real time      0.0997
    SETDIJ:  cpu time      2.1826: real time      2.1835
     EDDAV:  cpu time      1.3048: real time      1.3057
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2644: real time      0.2644
    MIXING:  cpu time      0.0677: real time      0.0678
    --------------------------------------------
      LOOP:  cpu time      3.9199: real time      3.9217

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.4812414E-02  (-0.2761405E-02)
 number of electron     133.0000012 magnetization       1.1246020
 augmentation part       38.4838064 magnetization       0.5831566

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.020820 electrons x Angstroem
 Tr[quadrupol]      -643.361223

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000072 eV
 added-field ion interaction          0.479607 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53310E-01    rms(broyden)= 0.53305E-01
  rms(prec ) = 0.78928E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8302
  1.4040  0.2565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.04916861
  Ewald energy   TEWEN  =     28519.81245399
  -Hartree energ DENC   =    -38434.91445516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71354064
  PAW double counting   =     11456.10072055   -11151.59111834
  entropy T*S    EENTRO =        -0.02489894
  eigenvalues    EBANDS =      -485.45983319
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73846248 eV

  energy without entropy =      -84.71356354  energy(sigma->0) =      -84.72601301


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




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


    POTLOK:  cpu time      0.0979: real time      0.0980
    SETDIJ:  cpu time      2.1579: real time      2.1587
     EDDAV:  cpu time      1.3369: real time      1.3376
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2970: real time      0.2971
    MIXING:  cpu time      0.0697: real time      0.0698
    --------------------------------------------
      LOOP:  cpu time      3.9601: real time      3.9618

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.4702714E-02  (-0.2772698E-02)
 number of electron     133.0000012 magnetization       1.1239588
 augmentation part       38.4818925 magnetization       0.5868149

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.002964 electrons x Angstroem
 Tr[quadrupol]      -643.355181

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction          0.068275 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29072E-01    rms(broyden)= 0.29068E-01
  rms(prec ) = 0.33968E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7894
  1.8294  0.3526  0.1861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.63790738
  Ewald energy   TEWEN  =     28519.81245399
  -Hartree energ DENC   =    -38435.20536869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71865030
  PAW double counting   =     11456.05076582   -11151.53604255
  entropy T*S    EENTRO =        -0.02349613
  eigenvalues    EBANDS =      -484.76458924
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73375976 eV

  energy without entropy =      -84.71026364  energy(sigma->0) =      -84.72201170


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




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


    POTLOK:  cpu time      0.1024: real time      0.1025
    SETDIJ:  cpu time      2.1984: real time      2.2002
     EDDAV:  cpu time      1.3050: real time      1.3068
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3152: real time      0.3152
    MIXING:  cpu time      0.0706: real time      0.0707
    --------------------------------------------
      LOOP:  cpu time      3.9922: real time      3.9960

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.4663561E-03  (-0.2137698E-03)
 number of electron     133.0000012 magnetization       1.1248322
 augmentation part       38.4838965 magnetization       0.5752727

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006502 electrons x Angstroem
 Tr[quadrupol]      -643.344526

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.149771 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12930E-01    rms(broyden)= 0.12929E-01
  rms(prec ) = 0.13430E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8828
  2.1821  0.8467  0.3197  0.1826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.71939771
  Ewald energy   TEWEN  =     28519.81245399
  -Hartree energ DENC   =    -38434.87063506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72106948
  PAW double counting   =     11455.67588914   -11151.15945523
  entropy T*S    EENTRO =        -0.02438470
  eigenvalues    EBANDS =      -485.18358810
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73329341 eV

  energy without entropy =      -84.70890870  energy(sigma->0) =      -84.72110106


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1114: real time      0.1115
    SETDIJ:  cpu time      2.1962: real time      2.1972
     EDDAV:  cpu time      1.2988: real time      1.2992
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2705: real time      0.2705
    MIXING:  cpu time      0.0717: real time      0.0717
    --------------------------------------------
      LOOP:  cpu time      3.9491: real time      3.9506

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.1443324E-04  (-0.1847571E-04)
 number of electron     133.0000012 magnetization       1.1247666
 augmentation part       38.4837773 magnetization       0.5817228

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005865 electrons x Angstroem
 Tr[quadrupol]      -643.345426

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.135100 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52366E-02    rms(broyden)= 0.52363E-02
  rms(prec ) = 0.55863E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8364
  2.2961  0.9409  0.1809  0.3342  0.4299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70472831
  Ewald energy   TEWEN  =     28519.81245399
  -Hartree energ DENC   =    -38434.90927312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72159347
  PAW double counting   =     11455.53995782   -11151.02152551
  entropy T*S    EENTRO =        -0.02398293
  eigenvalues    EBANDS =      -485.13321923
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73330784 eV

  energy without entropy =      -84.70932491  energy(sigma->0) =      -84.72131638


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1015: real time      0.1016
    SETDIJ:  cpu time      2.1996: real time      2.2005
     EDDAV:  cpu time      1.3149: real time      1.3154
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2690: real time      0.2690
    MIXING:  cpu time      0.0873: real time      0.0873
    --------------------------------------------
      LOOP:  cpu time      3.9730: real time      3.9745

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.8987772E-05  (-0.4614041E-05)
 number of electron     133.0000012 magnetization       1.1249161
 augmentation part       38.4834113 magnetization       0.5798032

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005950 electrons x Angstroem
 Tr[quadrupol]      -643.346493

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.137053 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23429E-02    rms(broyden)= 0.23428E-02
  rms(prec ) = 0.25320E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8291
  2.3422  0.8877  0.8877  0.1814  0.3595  0.3162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70668040
  Ewald energy   TEWEN  =     28519.81245399
  -Hartree energ DENC   =    -38434.92345962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72085875
  PAW double counting   =     11455.51086890   -11150.99151601
  entropy T*S    EENTRO =        -0.02413693
  eigenvalues    EBANDS =      -485.12100770
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73329885 eV

  energy without entropy =      -84.70916193  energy(sigma->0) =      -84.72123039


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




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


    POTLOK:  cpu time      0.1098: real time      0.1099
    SETDIJ:  cpu time      2.1998: real time      2.2004
     EDDAV:  cpu time      1.3729: real time      1.3734
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.2872: real time      0.2872
    MIXING:  cpu time      0.0894: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time      4.0598: real time      4.0610

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.1141118E-05  (-0.1014877E-05)
 number of electron     133.0000012 magnetization       1.1250022
 augmentation part       38.4833046 magnetization       0.5808125

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006025 electrons x Angstroem
 Tr[quadrupol]      -643.346854

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.138797 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13732E-02    rms(broyden)= 0.13730E-02
  rms(prec ) = 0.14840E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9061
  2.3649  1.5224  1.0476  0.5460  0.1814  0.3759  0.3045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70842488
  Ewald energy   TEWEN  =     28519.81245399
  -Hartree energ DENC   =    -38434.91943333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72013953
  PAW double counting   =     11455.42485615   -11150.90491208
  entropy T*S    EENTRO =        -0.02407536
  eigenvalues    EBANDS =      -485.12671313
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73329999 eV

  energy without entropy =      -84.70922464  energy(sigma->0) =      -84.72126232


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1130: real time      0.1132
    SETDIJ:  cpu time      2.2239: real time      2.2270
     EDDAV:  cpu time      1.3680: real time      1.3685
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2735: real time      0.2735
    MIXING:  cpu time      0.0888: real time      0.0888
    --------------------------------------------
      LOOP:  cpu time      4.0677: real time      4.0716

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.3094530E-05  (-0.5238405E-06)
 number of electron     133.0000012 magnetization       1.1250460
 augmentation part       38.4835411 magnetization       0.5805316

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005947 electrons x Angstroem
 Tr[quadrupol]      -643.346130

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.137000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68440E-03    rms(broyden)= 0.68437E-03
  rms(prec ) = 0.72245E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8900
  2.4219  1.8053  1.0156  0.5998  0.1814  0.3951  0.3951  0.3060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70662719
  Ewald energy   TEWEN  =     28519.81245399
  -Hartree energ DENC   =    -38434.89729944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71998780
  PAW double counting   =     11455.28934582   -11150.76943040
  entropy T*S    EENTRO =        -0.02409940
  eigenvalues    EBANDS =      -485.14684181
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73329690 eV

  energy without entropy =      -84.70919750  energy(sigma->0) =      -84.72124720


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1104
    SETDIJ:  cpu time      2.2164: real time      2.2195
     EDDAV:  cpu time      1.3591: real time      1.3611
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2891: real time      0.2894
    MIXING:  cpu time      0.0888: real time      0.0888
    --------------------------------------------
      LOOP:  cpu time      4.0643: real time      4.0699

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.7311901E-06  (-0.1298552E-06)
 number of electron     133.0000012 magnetization       1.1251102
 augmentation part       38.4835675 magnetization       0.5805050

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005915 electrons x Angstroem
 Tr[quadrupol]      -643.345926

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.136254 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28648E-03    rms(broyden)= 0.28644E-03
  rms(prec ) = 0.30438E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8999
  2.5429  1.8690  0.9268  0.9268  0.5987  0.1814  0.3980  0.3039  0.3513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70588139
  Ewald energy   TEWEN  =     28519.81245399
  -Hartree energ DENC   =    -38434.89263178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72003732
  PAW double counting   =     11455.25743752   -11150.73742238
  entropy T*S    EENTRO =        -0.02410427
  eigenvalues    EBANDS =      -485.15090732
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73329617 eV

  energy without entropy =      -84.70919190  energy(sigma->0) =      -84.72124403


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1108: real time      0.1109
    SETDIJ:  cpu time      2.2088: real time      2.2097
     EDDAV:  cpu time      1.1988: real time      1.1992
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2722: real time      0.2722
    MIXING:  cpu time      0.0888: real time      0.0888
    --------------------------------------------
      LOOP:  cpu time      3.8802: real time      3.8816

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.9222058E-06  (-0.2187495E-07)
 number of electron     133.0000012 magnetization       1.1251581
 augmentation part       38.4835307 magnetization       0.5805427

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005881 electrons x Angstroem
 Tr[quadrupol]      -643.345847

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.135476 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13386E-03    rms(broyden)= 0.13385E-03
  rms(prec ) = 0.14924E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8968
  2.5688  1.8795  1.0458  1.0458  0.6700  0.1814  0.5376  0.3915  0.3044  0.3429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70510419
  Ewald energy   TEWEN  =     28519.81245399
  -Hartree energ DENC   =    -38434.89131220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72005937
  PAW double counting   =     11455.23967799   -11150.71948430
  entropy T*S    EENTRO =        -0.02410692
  eigenvalues    EBANDS =      -485.15164858
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73329709 eV

  energy without entropy =      -84.70919018  energy(sigma->0) =      -84.72124363


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1118: real time      0.1119
    SETDIJ:  cpu time      2.2042: real time      2.2052
     EDDAV:  cpu time      1.1145: real time      1.1150
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3051: real time      0.3051
    MIXING:  cpu time      0.0962: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      3.8325: real time      3.8341

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.1482978E-05  (-0.5485896E-08)
 number of electron     133.0000012 magnetization       1.1252248
 augmentation part       38.4835211 magnetization       0.5805580

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005839 electrons x Angstroem
 Tr[quadrupol]      -643.345713

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.134510 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10378E-03    rms(broyden)= 0.10378E-03
  rms(prec ) = 0.12848E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8970
  2.5589  1.8798  1.3108  1.0634  0.8511  0.5713  0.1814  0.4019  0.4019  0.3043
  0.3419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70413827
  Ewald energy   TEWEN  =     28519.81245399
  -Hartree energ DENC   =    -38434.88881233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72007547
  PAW double counting   =     11455.23146322   -11150.71122353
  entropy T*S    EENTRO =        -0.02410633
  eigenvalues    EBANDS =      -485.15324670
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73329857 eV

  energy without entropy =      -84.70919225  energy(sigma->0) =      -84.72124541


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1164: real time      0.1165
    SETDIJ:  cpu time      2.2345: real time      2.2354
     EDDAV:  cpu time      1.1173: real time      1.1178
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3028: real time      0.3034
    MIXING:  cpu time      0.0958: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      3.8676: real time      3.8702

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.2071560E-05  (-0.2695821E-08)
 number of electron     133.0000012 magnetization       1.1252883
 augmentation part       38.4835202 magnetization       0.5806407

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005793 electrons x Angstroem
 Tr[quadrupol]      -643.345538

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.133444 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85252E-04    rms(broyden)= 0.85249E-04
  rms(prec ) = 0.12126E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9121
  2.5536  2.0198  1.5104  1.1413  0.8833  0.6713  0.1814  0.5515  0.3044  0.4175
  0.3702  0.3400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70307169
  Ewald energy   TEWEN  =     28519.81245399
  -Hartree energ DENC   =    -38434.88506896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72008421
  PAW double counting   =     11455.22405229   -11150.70379631
  entropy T*S    EENTRO =        -0.02410588
  eigenvalues    EBANDS =      -485.15595103
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73330065 eV

  energy without entropy =      -84.70919476  energy(sigma->0) =      -84.72124771


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




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1257: real time      0.1263
    SETDIJ:  cpu time      2.2277: real time      2.2301
     EDDAV:  cpu time      1.0711: real time      1.0714
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2729: real time      0.2736
    MIXING:  cpu time      0.0958: real time      0.0961
    --------------------------------------------
      LOOP:  cpu time      3.7937: real time      3.7982

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1707849E-05  (-0.1261318E-08)
 number of electron     133.0000012 magnetization       1.1253293
 augmentation part       38.4835196 magnetization       0.5806754

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005757 electrons x Angstroem
 Tr[quadrupol]      -643.345387

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.132614 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61923E-04    rms(broyden)= 0.61922E-04
  rms(prec ) = 0.93119E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8986
  2.5539  2.1274  1.3530  1.3530  0.8321  0.8321  0.1814  0.5668  0.4497  0.4194
  0.3043  0.3711  0.3379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70224170
  Ewald energy   TEWEN  =     28519.81245399
  -Hartree energ DENC   =    -38434.88147019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72007018
  PAW double counting   =     11455.21841157   -11150.69814223
  entropy T*S    EENTRO =        -0.02410615
  eigenvalues    EBANDS =      -485.15872059
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73330235 eV

  energy without entropy =      -84.70919621  energy(sigma->0) =      -84.72124928


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




--------------------------------------- Iteration      8(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1099: real time      0.1105
    SETDIJ:  cpu time      2.2158: real time      2.2167
     EDDAV:  cpu time      1.0767: real time      1.0771
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2905: real time      0.2905
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      3.7914: real time      3.7935

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.1002307E-05  (-0.6573533E-09)
 number of electron     133.0000012 magnetization       1.1254091
 augmentation part       38.4835183 magnetization       0.5807419

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005736 electrons x Angstroem
 Tr[quadrupol]      -643.345293

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.132122 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42195E-04    rms(broyden)= 0.42194E-04
  rms(prec ) = 0.64854E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9481
  2.4839  2.4839  1.5440  1.5440  0.9648  0.9648  0.7307  0.1814  0.5605  0.4374
  0.3044  0.3865  0.3519  0.3355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70175029
  Ewald energy   TEWEN  =     28519.81245399
  -Hartree energ DENC   =    -38434.87921047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72005155
  PAW double counting   =     11455.21612077   -11150.69584429
  entropy T*S    EENTRO =        -0.02410661
  eigenvalues    EBANDS =      -485.16047793
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73330336 eV

  energy without entropy =      -84.70919674  energy(sigma->0) =      -84.72125005


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




--------------------------------------- Iteration      8(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1118: real time      0.1119
    SETDIJ:  cpu time      2.2023: real time      2.2028
     EDDAV:  cpu time      1.0657: real time      1.0659
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2811: real time      0.2811
    MIXING:  cpu time      0.1036: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time      3.7650: real time      3.7660

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.1732486E-05  (-0.8274928E-09)
 number of electron     133.0000012 magnetization       1.1254770
 augmentation part       38.4835200 magnetization       0.5808025

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005690 electrons x Angstroem
 Tr[quadrupol]      -643.345093

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.131067 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24637E-04    rms(broyden)= 0.24636E-04
  rms(prec ) = 0.37734E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9782
  2.7542  2.4385  1.8780  1.5483  1.1492  0.8329  0.8329  0.6752  0.1814  0.5559
  0.4508  0.3043  0.3857  0.3518  0.3347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70069511
  Ewald energy   TEWEN  =     28519.81245399
  -Hartree energ DENC   =    -38434.87473294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72002546
  PAW double counting   =     11455.21310082   -11150.69282122
  entropy T*S    EENTRO =        -0.02410688
  eigenvalues    EBANDS =      -485.16387878
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73330509 eV

  energy without entropy =      -84.70919821  energy(sigma->0) =      -84.72125165


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




--------------------------------------- Iteration      8(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1099: real time      0.1101
    SETDIJ:  cpu time      2.2219: real time      2.2224
     EDDAV:  cpu time      1.1150: real time      1.1153
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3061: real time      0.3061
    MIXING:  cpu time      0.0906: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time      3.8441: real time      3.8452

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.1198903E-05  (-0.4969915E-09)
 number of electron     133.0000012 magnetization       1.1255523
 augmentation part       38.4835222 magnetization       0.5808693

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005648 electrons x Angstroem
 Tr[quadrupol]      -643.344915

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.130115 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19411E-04    rms(broyden)= 0.19410E-04
  rms(prec ) = 0.29053E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0555
  3.5830  2.6021  2.0559  1.4390  1.4390  1.0298  0.8121  0.8121  0.1814  0.5691
  0.5395  0.4473  0.3043  0.3865  0.3518  0.3343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.69974357
  Ewald energy   TEWEN  =     28519.81245399
  -Hartree energ DENC   =    -38434.87117709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72001257
  PAW double counting   =     11455.21235086   -11150.69207341
  entropy T*S    EENTRO =        -0.02410696
  eigenvalues    EBANDS =      -485.16646917
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73330629 eV

  energy without entropy =      -84.70919932  energy(sigma->0) =      -84.72125281


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




--------------------------------------- Iteration      8(  18)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1123
    SETDIJ:  cpu time      2.2339: real time      2.2377
     EDDAV:  cpu time      1.0693: real time      1.0696
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2840: real time      0.2842
    MIXING:  cpu time      0.0874: real time      0.0877
    --------------------------------------------
      LOOP:  cpu time      3.7875: real time      3.7921

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1023465E-05  (-0.5130268E-09)
 number of electron     133.0000012 magnetization       1.1255893
 augmentation part       38.4835198 magnetization       0.5809019

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005604 electrons x Angstroem
 Tr[quadrupol]      -643.344725

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.129092 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15372E-04    rms(broyden)= 0.15372E-04
  rms(prec ) = 0.21654E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1203
  4.6994  2.5423  2.1634  1.5312  1.5312  1.0859  0.8568  0.8568  0.6999  0.1814
  0.5632  0.5131  0.4434  0.3043  0.3865  0.3518  0.3343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.69872034
  Ewald energy   TEWEN  =     28519.81245399
  -Hartree energ DENC   =    -38434.86768864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71999640
  PAW double counting   =     11455.21310758   -11150.69282927
  entropy T*S    EENTRO =        -0.02410699
  eigenvalues    EBANDS =      -485.16892009
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73330731 eV

  energy without entropy =      -84.70920032  energy(sigma->0) =      -84.72125382


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




--------------------------------------- Iteration      8(  19)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1106
    SETDIJ:  cpu time      2.1961: real time      2.1985
     EDDAV:  cpu time      1.0793: real time      1.0796
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2749: real time      0.2750
    MIXING:  cpu time      0.0890: real time      0.0890
    --------------------------------------------
      LOOP:  cpu time      3.7502: real time      3.7533

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.3817986E-06  (-0.1736802E-09)
 number of electron     133.0000012 magnetization       1.1256185
 augmentation part       38.4835203 magnetization       0.5809239

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005584 electrons x Angstroem
 Tr[quadrupol]      -643.344622

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.128635 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92547E-05    rms(broyden)= 0.92543E-05
  rms(prec ) = 0.12581E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1950
  5.9699  2.4865  2.3728  1.8281  1.3032  1.3032  1.0266  0.8062  0.8062  0.1814
  0.5738  0.5738  0.4681  0.4347  0.3043  0.3860  0.3517  0.3344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.69826300
  Ewald energy   TEWEN  =     28519.81245399
  -Hartree energ DENC   =    -38434.86593541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71998771
  PAW double counting   =     11455.21357375   -11150.69329584
  entropy T*S    EENTRO =        -0.02410706
  eigenvalues    EBANDS =      -485.17020719
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73330769 eV

  energy without entropy =      -84.70920063  energy(sigma->0) =      -84.72125416


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




--------------------------------------- Iteration      8(  20)  ---------------------------------------


    POTLOK:  cpu time      0.1093: real time      0.1094
    SETDIJ:  cpu time      2.1711: real time      2.1719
     EDDAV:  cpu time      1.0442: real time      1.0445
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2702: real time      0.2703
    MIXING:  cpu time      0.0913: real time      0.0914
    --------------------------------------------
      LOOP:  cpu time      3.6868: real time      3.6880

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.2422967E-06  (-0.1128563E-09)
 number of electron     133.0000012 magnetization       1.1256354
 augmentation part       38.4835210 magnetization       0.5809376

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005571 electrons x Angstroem
 Tr[quadrupol]      -643.344536

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.128323 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43740E-05    rms(broyden)= 0.43736E-05
  rms(prec ) = 0.48503E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2449
  7.0410  2.6195  2.3641  1.8968  1.3910  1.3910  1.0525  0.8271  0.8271  0.7138
  0.1814  0.5751  0.5351  0.3043  0.4467  0.3344  0.3517  0.3868  0.4133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.69795184
  Ewald energy   TEWEN  =     28519.81245399
  -Hartree energ DENC   =    -38434.86463309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71998250
  PAW double counting   =     11455.21408944   -11150.69381341
  entropy T*S    EENTRO =        -0.02410716
  eigenvalues    EBANDS =      -485.17119140
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73330793 eV

  energy without entropy =      -84.70920077  energy(sigma->0) =      -84.72125435


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




--------------------------------------- Iteration      8(  21)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1123
    SETDIJ:  cpu time      2.1595: real time      2.1604
     EDDAV:  cpu time      1.0716: real time      1.0719
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2751: real time      0.2751
    MIXING:  cpu time      0.0921: real time      0.0921
    --------------------------------------------
      LOOP:  cpu time      3.7111: real time      3.7124

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.1035660E-06  (-0.4660048E-10)
 number of electron     133.0000012 magnetization       1.1256416
 augmentation part       38.4835210 magnetization       0.5809431

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005565 electrons x Angstroem
 Tr[quadrupol]      -643.344483

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.128185 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39218E-05    rms(broyden)= 0.39214E-05
  rms(prec ) = 0.55851E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2745
  7.6774  2.6539  2.5046  1.9171  1.4525  1.4525  1.0065  1.0065  0.8530  0.8530
  0.1814  0.6421  0.5577  0.5122  0.3043  0.4400  0.3344  0.3519  0.3862  0.4022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.69781374
  Ewald energy   TEWEN  =     28519.81245399
  -Hartree energ DENC   =    -38434.86399653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71998095
  PAW double counting   =     11455.21444727   -11150.69417225
  entropy T*S    EENTRO =        -0.02410715
  eigenvalues    EBANDS =      -485.17168741
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73330804 eV

  energy without entropy =      -84.70920089  energy(sigma->0) =      -84.72125446


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




--------------------------------------- Iteration      8(  22)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1105
    SETDIJ:  cpu time      2.1604: real time      2.1610
     EDDAV:  cpu time      1.0371: real time      1.0374
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.3085: real time      3.3095

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.4709727E-07  (-0.1644607E-10)
 number of electron     133.0000012 magnetization       1.1256416
 augmentation part       38.4835210 magnetization       0.5809431

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005565 electrons x Angstroem
 Tr[quadrupol]      -643.344455

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.128189 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.69781702
  Ewald energy   TEWEN  =     28519.81245399
  -Hartree energ DENC   =    -38434.86387449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71998259
  PAW double counting   =     11455.21446539   -11150.69419005
  entropy T*S    EENTRO =        -0.02410711
  eigenvalues    EBANDS =      -485.17181478
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73330809 eV

  energy without entropy =      -84.70920097  energy(sigma->0) =      -84.72125453


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.5594       2 -73.5776       3 -73.5766       4 -73.5894       5 -73.9509
       6 -73.7886       7 -73.9391       8 -73.9534       9 -74.4461      10 -73.4792
      11 -73.5119      12 -73.4535      13 -76.5331      14 -76.9266      15 -39.9829
 
 
 
 E-fermi :   0.2308     XC(G=0):  -5.8451     alpha+bet : -5.8273

 val. band max:        0.2092293795   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2308460905   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216167110
 Fermi energy:         0.2307796664

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9031      1.00000
      2     -16.3308      1.00000
      3      -9.0206      1.00000
      4      -8.1855      1.00000
      5      -7.3864      1.00000
      6      -6.9046      1.00000
      7      -6.4469      1.00000
      8      -6.4100      1.00000
      9      -6.4028      1.00000
     10      -6.2337      1.00000
     11      -6.1814      1.00000
     12      -6.1775      1.00000
     13      -6.0005      1.00000
     14      -5.7679      1.00000
     15      -5.7467      1.00000
     16      -5.7152      1.00000
     17      -5.6772      1.00000
     18      -5.5627      1.00000
     19      -5.5240      1.00000
     20      -5.3498      1.00000
     21      -4.2258      1.00000
     22      -4.0020      1.00000
     23      -3.9713      1.00000
     24      -3.8027      1.00000
     25      -3.7875      1.00000
     26      -3.7518      1.00000
     27      -3.5970      1.00000
     28      -3.4677      1.00000
     29      -3.4658      1.00000
     30      -3.1561      1.00000
     31      -3.1451      1.00000
     32      -3.0381      1.00000
     33      -3.0334      1.00000
     34      -2.9527      1.00000
     35      -2.7353      1.00000
     36      -2.7122      1.00000
     37      -2.6706      1.00000
     38      -2.5203      1.00000
     39      -2.2293      1.00000
     40      -2.0982      1.00000
     41      -1.9922      1.00000
     42      -1.5026      1.00000
     43      -1.3518      1.00000
     44      -1.2587      1.00000
     45      -1.2565      1.00000
     46      -1.2153      1.00000
     47      -1.2082      1.00000
     48      -1.1770      1.00000
     49      -1.0165      1.00000
     50      -0.8598      1.00000
     51      -0.6211      1.00000
     52      -0.5466      1.00000
     53      -0.3942      1.00000
     54      -0.2107      1.00000
     55      -0.1842      1.00000
     56      -0.0996      1.00000
     57      -0.0349      1.00000
     58      -0.0284      1.00000
     59       0.0345      1.00000
     60       0.0680      1.00000
     61       0.2092      0.72891
     62       0.2308      0.49925
     63       0.2406      0.39078
     64       0.4070      0.00000
     65       0.4158      0.00000
     66       0.4927      0.00000
     67       0.5560      0.00000
     68       0.5581      0.00000
     69       0.5606      0.00000
     70       0.6227      0.00000
     71       1.1548      0.00000
     72       1.2310      0.00000
     73       1.3542      0.00000
     74       1.6485      0.00000
     75       2.7346      0.00000
     76       2.8747      0.00000
     77       2.9311      0.00000
     78       2.9608      0.00000
     79       2.9693      0.00000
     80       3.0060      0.00000
     81       4.4990      0.00000
     82       5.4222      0.00000
     83       5.8459      0.00000
     84       5.9820      0.00000
     85       6.0474      0.00000
     86       6.1314      0.00000
     87       6.2335      0.00000
     88       6.2953      0.00000
     89       6.5166      0.00000
     90       6.5844      0.00000
     91       6.9955      0.00000
     92       7.0545      0.00000
     93       7.8393      0.00000
     94       8.0100      0.00000
     95       8.6969      0.00000
     96       9.3912      0.00000
     97       9.6631      0.00000
     98      10.0113      0.00000
     99      10.0979      0.00000
    100      10.5331      0.00000
    101      10.7905      0.00000
    102      10.9115      0.00000
    103      11.0475      0.00000
    104      11.2426      0.00000
    105      11.3016      0.00000
    106      11.3133      0.00000
    107      11.3908      0.00000
    108      11.7035      0.00000
    109      11.8254      0.00000
    110      11.9928      0.00000
    111      12.1744      0.00000
    112      12.2502      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9022      1.00000
      2     -16.3336      1.00000
      3      -8.2076      1.00000
      4      -7.1951      1.00000
      5      -7.1454      1.00000
      6      -6.1973      1.00000
      7      -5.9177      1.00000
      8      -5.8029      1.00000
      9      -5.6478      1.00000
     10      -5.5385      1.00000
     11      -5.4514      1.00000
     12      -5.3400      1.00000
     13      -5.3008      1.00000
     14      -5.1634      1.00000
     15      -5.1024      1.00000
     16      -4.8615      1.00000
     17      -4.8385      1.00000
     18      -4.6182      1.00000
     19      -4.5463      1.00000
     20      -4.4491      1.00000
     21      -4.4202      1.00000
     22      -4.1140      1.00000
     23      -4.0797      1.00000
     24      -4.0175      1.00000
     25      -3.9809      1.00000
     26      -3.9001      1.00000
     27      -3.8504      1.00000
     28      -3.6172      1.00000
     29      -3.5402      1.00000
     30      -3.4219      1.00000
     31      -3.2797      1.00000
     32      -3.2154      1.00000
     33      -3.1778      1.00000
     34      -3.1209      1.00000
     35      -3.0287      1.00000
     36      -2.9462      1.00000
     37      -2.8876      1.00000
     38      -2.8534      1.00000
     39      -2.7878      1.00000
     40      -2.7545      1.00000
     41      -2.7264      1.00000
     42      -2.6219      1.00000
     43      -2.4858      1.00000
     44      -2.4456      1.00000
     45      -2.3711      1.00000
     46      -2.0762      1.00000
     47      -1.9966      1.00000
     48      -1.9840      1.00000
     49      -1.9010      1.00000
     50      -1.7087      1.00000
     51      -1.6791      1.00000
     52      -1.5761      1.00000
     53      -1.5695      1.00000
     54      -1.4667      1.00000
     55      -1.4202      1.00000
     56      -1.3034      1.00000
     57      -1.2840      1.00000
     58      -1.1587      1.00000
     59      -0.9902      1.00000
     60      -0.8475      1.00000
     61      -0.7427      1.00000
     62      -0.6691      1.00000
     63      -0.6092      1.00000
     64      -0.4297      1.00000
     65      -0.3142      1.00000
     66      -0.0505      1.00000
     67      -0.0179      1.00000
     68       0.1247      0.99865
     69       0.2079      0.74161
     70       0.2779      0.09144
     71       0.6587      0.00000
     72       1.6194      0.00000
     73       2.1719      0.00000
     74       2.2359      0.00000
     75       2.2754      0.00000
     76       3.0520      0.00000
     77       3.1385      0.00000
     78       4.4341      0.00000
     79       4.7759      0.00000
     80       4.9746      0.00000
     81       4.9941      0.00000
     82       5.7543      0.00000
     83       6.3043      0.00000
     84       7.0509      0.00000
     85       7.4153      0.00000
     86       7.5498      0.00000
     87       7.6225      0.00000
     88       7.6480      0.00000
     89       7.7409      0.00000
     90       8.1151      0.00000
     91       8.1615      0.00000
     92       8.2031      0.00000
     93       8.3594      0.00000
     94       8.8726      0.00000
     95       9.1145      0.00000
     96       9.5950      0.00000
     97       9.6534      0.00000
     98       9.6927      0.00000
     99       9.7758      0.00000
    100      10.0046      0.00000
    101      10.1201      0.00000
    102      10.1815      0.00000
    103      10.5539      0.00000
    104      10.7600      0.00000
    105      10.9671      0.00000
    106      11.1848      0.00000
    107      11.6183      0.00000
    108      11.6626      0.00000
    109      11.9302      0.00000
    110      12.2488      0.00000
    111      12.4791      0.00000
    112      12.6253      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9015      1.00000
      2     -16.3397      1.00000
      3      -8.1863      1.00000
      4      -7.1821      1.00000
      5      -7.1429      1.00000
      6      -6.1451      1.00000
      7      -5.9193      1.00000
      8      -5.8571      1.00000
      9      -5.5634      1.00000
     10      -5.4966      1.00000
     11      -5.4434      1.00000
     12      -5.3364      1.00000
     13      -5.3339      1.00000
     14      -5.1741      1.00000
     15      -5.1262      1.00000
     16      -4.8601      1.00000
     17      -4.8398      1.00000
     18      -4.6021      1.00000
     19      -4.5462      1.00000
     20      -4.4572      1.00000
     21      -4.4302      1.00000
     22      -4.1384      1.00000
     23      -4.0575      1.00000
     24      -4.0260      1.00000
     25      -3.9713      1.00000
     26      -3.9491      1.00000
     27      -3.8511      1.00000
     28      -3.6645      1.00000
     29      -3.5381      1.00000
     30      -3.4525      1.00000
     31      -3.2977      1.00000
     32      -3.2262      1.00000
     33      -3.2086      1.00000
     34      -3.1515      1.00000
     35      -3.0387      1.00000
     36      -2.8926      1.00000
     37      -2.8589      1.00000
     38      -2.8079      1.00000
     39      -2.7844      1.00000
     40      -2.7603      1.00000
     41      -2.7357      1.00000
     42      -2.6087      1.00000
     43      -2.5125      1.00000
     44      -2.4354      1.00000
     45      -2.3494      1.00000
     46      -2.0168      1.00000
     47      -1.9961      1.00000
     48      -1.9406      1.00000
     49      -1.8355      1.00000
     50      -1.7829      1.00000
     51      -1.6634      1.00000
     52      -1.5795      1.00000
     53      -1.5584      1.00000
     54      -1.4766      1.00000
     55      -1.4538      1.00000
     56      -1.4033      1.00000
     57      -1.2955      1.00000
     58      -1.1641      1.00000
     59      -1.1241      1.00000
     60      -0.7287      1.00000
     61      -0.7159      1.00000
     62      -0.6646      1.00000
     63      -0.6093      1.00000
     64      -0.4753      1.00000
     65      -0.2999      1.00000
     66      -0.0641      1.00000
     67      -0.0045      1.00000
     68       0.1024      0.99986
     69       0.1815      0.91821
     70       0.2990      0.02678
     71       0.6305      0.00000
     72       1.6519      0.00000
     73       2.2097      0.00000
     74       2.2567      0.00000
     75       2.2868      0.00000
     76       3.0947      0.00000
     77       3.1385      0.00000
     78       4.2215      0.00000
     79       4.7489      0.00000
     80       4.9053      0.00000
     81       5.0575      0.00000
     82       5.7908      0.00000
     83       6.4132      0.00000
     84       6.8653      0.00000
     85       7.4308      0.00000
     86       7.5942      0.00000
     87       7.6385      0.00000
     88       7.6790      0.00000
     89       7.7310      0.00000
     90       8.0105      0.00000
     91       8.1317      0.00000
     92       8.1985      0.00000
     93       8.4779      0.00000
     94       8.8184      0.00000
     95       9.1963      0.00000
     96       9.5530      0.00000
     97       9.6398      0.00000
     98       9.6717      0.00000
     99       9.7722      0.00000
    100       9.9936      0.00000
    101      10.0854      0.00000
    102      10.3485      0.00000
    103      10.5535      0.00000
    104      10.7769      0.00000
    105      11.0305      0.00000
    106      11.3151      0.00000
    107      11.5100      0.00000
    108      11.7861      0.00000
    109      11.9448      0.00000
    110      12.2854      0.00000
    111      12.5813      0.00000
    112      12.6602      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9020      1.00000
      2     -16.3361      1.00000
      3      -8.2020      1.00000
      4      -7.1772      1.00000
      5      -7.1496      1.00000
      6      -6.1567      1.00000
      7      -5.8978      1.00000
      8      -5.8734      1.00000
      9      -5.6180      1.00000
     10      -5.5166      1.00000
     11      -5.4253      1.00000
     12      -5.3349      1.00000
     13      -5.2982      1.00000
     14      -5.1482      1.00000
     15      -5.1063      1.00000
     16      -4.8606      1.00000
     17      -4.8375      1.00000
     18      -4.6250      1.00000
     19      -4.5566      1.00000
     20      -4.4608      1.00000
     21      -4.4224      1.00000
     22      -4.1073      1.00000
     23      -4.0844      1.00000
     24      -4.0203      1.00000
     25      -3.9770      1.00000
     26      -3.9277      1.00000
     27      -3.8673      1.00000
     28      -3.6332      1.00000
     29      -3.5519      1.00000
     30      -3.4349      1.00000
     31      -3.2944      1.00000
     32      -3.2208      1.00000
     33      -3.1963      1.00000
     34      -3.1415      1.00000
     35      -3.0301      1.00000
     36      -2.8908      1.00000
     37      -2.8697      1.00000
     38      -2.8500      1.00000
     39      -2.7866      1.00000
     40      -2.7679      1.00000
     41      -2.7410      1.00000
     42      -2.6121      1.00000
     43      -2.5036      1.00000
     44      -2.4433      1.00000
     45      -2.3514      1.00000
     46      -2.0692      1.00000
     47      -1.9956      1.00000
     48      -1.9815      1.00000
     49      -1.8615      1.00000
     50      -1.7036      1.00000
     51      -1.6471      1.00000
     52      -1.5928      1.00000
     53      -1.5694      1.00000
     54      -1.4673      1.00000
     55      -1.4306      1.00000
     56      -1.4005      1.00000
     57      -1.2911      1.00000
     58      -1.1662      1.00000
     59      -1.1008      1.00000
     60      -0.7611      1.00000
     61      -0.7079      1.00000
     62      -0.6512      1.00000
     63      -0.6067      1.00000
     64      -0.4417      1.00000
     65      -0.3423      1.00000
     66      -0.0518      1.00000
     67      -0.0001      1.00000
     68       0.1120      0.99961
     69       0.1984      0.82010
     70       0.2944      0.03608
     71       0.6147      0.00000
     72       1.6918      0.00000
     73       2.1661      0.00000
     74       2.2285      0.00000
     75       2.2818      0.00000
     76       3.0758      0.00000
     77       3.1471      0.00000
     78       4.3450      0.00000
     79       4.6858      0.00000
     80       4.9092      0.00000
     81       5.0876      0.00000
     82       5.6581      0.00000
     83       6.3824      0.00000
     84       6.9614      0.00000
     85       7.4924      0.00000
     86       7.5404      0.00000
     87       7.5995      0.00000
     88       7.6539      0.00000
     89       7.7544      0.00000
     90       8.0811      0.00000
     91       8.1573      0.00000
     92       8.1851      0.00000
     93       8.5273      0.00000
     94       8.9137      0.00000
     95       9.1756      0.00000
     96       9.5061      0.00000
     97       9.6433      0.00000
     98       9.7937      0.00000
     99       9.8332      0.00000
    100       9.9954      0.00000
    101      10.0689      0.00000
    102      10.3771      0.00000
    103      10.5308      0.00000
    104      10.8116      0.00000
    105      11.1176      0.00000
    106      11.3204      0.00000
    107      11.5607      0.00000
    108      11.6486      0.00000
    109      11.7588      0.00000
    110      12.2355      0.00000
    111      12.5224      0.00000
    112      12.6280      0.00000
 Fermi energy:         0.2307796664

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.8963      1.00000
      2     -16.3191      1.00000
      3      -9.0053      1.00000
      4      -8.1796      1.00000
      5      -7.3791      1.00000
      6      -6.8591      1.00000
      7      -6.3776      1.00000
      8      -6.3269      1.00000
      9      -6.3160      1.00000
     10      -6.2026      1.00000
     11      -6.1495      1.00000
     12      -6.1444      1.00000
     13      -5.9806      1.00000
     14      -5.7485      1.00000
     15      -5.7281      1.00000
     16      -5.6831      1.00000
     17      -5.6538      1.00000
     18      -5.5057      1.00000
     19      -5.4691      1.00000
     20      -5.3163      1.00000
     21      -4.2081      1.00000
     22      -3.9787      1.00000
     23      -3.9490      1.00000
     24      -3.7394      1.00000
     25      -3.7262      1.00000
     26      -3.6865      1.00000
     27      -3.5106      1.00000
     28      -3.3501      1.00000
     29      -3.3463      1.00000
     30      -3.1092      1.00000
     31      -3.0935      1.00000
     32      -3.0072      1.00000
     33      -3.0055      1.00000
     34      -2.9113      1.00000
     35      -2.6719      1.00000
     36      -2.6425      1.00000
     37      -2.6180      1.00000
     38      -2.4896      1.00000
     39      -2.2000      1.00000
     40      -2.0731      1.00000
     41      -1.9635      1.00000
     42      -1.4676      1.00000
     43      -1.2751      1.00000
     44      -1.2152      1.00000
     45      -1.1880      1.00000
     46      -1.1654      1.00000
     47      -1.1469      1.00000
     48      -1.1327      1.00000
     49      -0.9424      1.00000
     50      -0.8203      1.00000
     51      -0.5872      1.00000
     52      -0.5212      1.00000
     53      -0.3556      1.00000
     54      -0.1421      1.00000
     55      -0.1194      1.00000
     56      -0.0475      1.00000
     57       0.0139      1.00000
     58       0.0201      1.00000
     59       0.0958      0.99993
     60       0.1339      0.99692
     61       0.3576      0.00017
     62       0.3637      0.00009
     63       0.3738      0.00003
     64       0.4485      0.00000
     65       0.4501      0.00000
     66       0.5447      0.00000
     67       0.5960      0.00000
     68       0.6355      0.00000
     69       0.6409      0.00000
     70       0.6493      0.00000
     71       1.1709      0.00000
     72       1.2375      0.00000
     73       1.3629      0.00000
     74       1.6643      0.00000
     75       2.7708      0.00000
     76       2.9195      0.00000
     77       2.9830      0.00000
     78       2.9953      0.00000
     79       3.0002      0.00000
     80       3.0559      0.00000
     81       4.5056      0.00000
     82       5.4293      0.00000
     83       5.8492      0.00000
     84       6.0020      0.00000
     85       6.0767      0.00000
     86       6.1905      0.00000
     87       6.2649      0.00000
     88       6.3213      0.00000
     89       6.5345      0.00000
     90       6.6314      0.00000
     91       7.0377      0.00000
     92       7.1025      0.00000
     93       7.8629      0.00000
     94       8.0204      0.00000
     95       8.7202      0.00000
     96       9.4013      0.00000
     97       9.6757      0.00000
     98      10.0230      0.00000
     99      10.1165      0.00000
    100      10.5426      0.00000
    101      10.8076      0.00000
    102      10.9262      0.00000
    103      11.0590      0.00000
    104      11.2549      0.00000
    105      11.3095      0.00000
    106      11.3192      0.00000
    107      11.3977      0.00000
    108      11.7112      0.00000
    109      11.8313      0.00000
    110      11.9973      0.00000
    111      12.1816      0.00000
    112      12.2527      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.8953      1.00000
      2     -16.3219      1.00000
      3      -8.2021      1.00000
      4      -7.1753      1.00000
      5      -7.1234      1.00000
      6      -6.1862      1.00000
      7      -5.8978      1.00000
      8      -5.7820      1.00000
      9      -5.6214      1.00000
     10      -5.4855      1.00000
     11      -5.3986      1.00000
     12      -5.2953      1.00000
     13      -5.2631      1.00000
     14      -5.1169      1.00000
     15      -5.0591      1.00000
     16      -4.7766      1.00000
     17      -4.7401      1.00000
     18      -4.5599      1.00000
     19      -4.5039      1.00000
     20      -4.4164      1.00000
     21      -4.3827      1.00000
     22      -4.0831      1.00000
     23      -4.0089      1.00000
     24      -3.9541      1.00000
     25      -3.9273      1.00000
     26      -3.8437      1.00000
     27      -3.7867      1.00000
     28      -3.5719      1.00000
     29      -3.4862      1.00000
     30      -3.3921      1.00000
     31      -3.2425      1.00000
     32      -3.1670      1.00000
     33      -3.1512      1.00000
     34      -3.0760      1.00000
     35      -3.0025      1.00000
     36      -2.9059      1.00000
     37      -2.8468      1.00000
     38      -2.8227      1.00000
     39      -2.7503      1.00000
     40      -2.7177      1.00000
     41      -2.6983      1.00000
     42      -2.5741      1.00000
     43      -2.4403      1.00000
     44      -2.3776      1.00000
     45      -2.2920      1.00000
     46      -2.0263      1.00000
     47      -1.9039      1.00000
     48      -1.8783      1.00000
     49      -1.8546      1.00000
     50      -1.6624      1.00000
     51      -1.6453      1.00000
     52      -1.5492      1.00000
     53      -1.5070      1.00000
     54      -1.4312      1.00000
     55      -1.3662      1.00000
     56      -1.2609      1.00000
     57      -1.2433      1.00000
     58      -1.1002      1.00000
     59      -0.9278      1.00000
     60      -0.7986      1.00000
     61      -0.6825      1.00000
     62      -0.6214      1.00000
     63      -0.5263      1.00000
     64      -0.3767      1.00000
     65      -0.2577      1.00000
     66       0.0033      1.00000
     67       0.0405      1.00000
     68       0.1961      0.83665
     69       0.3303      0.00245
     70       0.3688      0.00005
     71       0.7065      0.00000
     72       1.6692      0.00000
     73       2.2248      0.00000
     74       2.3088      0.00000
     75       2.3372      0.00000
     76       3.0740      0.00000
     77       3.1747      0.00000
     78       4.4538      0.00000
     79       4.7959      0.00000
     80       5.0101      0.00000
     81       5.0257      0.00000
     82       5.7852      0.00000
     83       6.3123      0.00000
     84       7.0571      0.00000
     85       7.4203      0.00000
     86       7.5862      0.00000
     87       7.6525      0.00000
     88       7.6567      0.00000
     89       7.7519      0.00000
     90       8.1277      0.00000
     91       8.1833      0.00000
     92       8.2099      0.00000
     93       8.3816      0.00000
     94       8.9001      0.00000
     95       9.1271      0.00000
     96       9.6042      0.00000
     97       9.6680      0.00000
     98       9.7030      0.00000
     99       9.7933      0.00000
    100      10.0140      0.00000
    101      10.1280      0.00000
    102      10.1904      0.00000
    103      10.5628      0.00000
    104      10.7711      0.00000
    105      10.9724      0.00000
    106      11.1888      0.00000
    107      11.6284      0.00000
    108      11.6697      0.00000
    109      11.9397      0.00000
    110      12.2648      0.00000
    111      12.4958      0.00000
    112      12.6346      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.8947      1.00000
      2     -16.3279      1.00000
      3      -8.1808      1.00000
      4      -7.1631      1.00000
      5      -7.1212      1.00000
      6      -6.1335      1.00000
      7      -5.8981      1.00000
      8      -5.8401      1.00000
      9      -5.5291      1.00000
     10      -5.4580      1.00000
     11      -5.3859      1.00000
     12      -5.3014      1.00000
     13      -5.2887      1.00000
     14      -5.1315      1.00000
     15      -5.0810      1.00000
     16      -4.7732      1.00000
     17      -4.7355      1.00000
     18      -4.5485      1.00000
     19      -4.5000      1.00000
     20      -4.4213      1.00000
     21      -4.3919      1.00000
     22      -4.1123      1.00000
     23      -3.9932      1.00000
     24      -3.9567      1.00000
     25      -3.9259      1.00000
     26      -3.8874      1.00000
     27      -3.7842      1.00000
     28      -3.6213      1.00000
     29      -3.4911      1.00000
     30      -3.4056      1.00000
     31      -3.2730      1.00000
     32      -3.1929      1.00000
     33      -3.1584      1.00000
     34      -3.0989      1.00000
     35      -3.0097      1.00000
     36      -2.8500      1.00000
     37      -2.8234      1.00000
     38      -2.7721      1.00000
     39      -2.7500      1.00000
     40      -2.7298      1.00000
     41      -2.7010      1.00000
     42      -2.5663      1.00000
     43      -2.4696      1.00000
     44      -2.3696      1.00000
     45      -2.2739      1.00000
     46      -1.9342      1.00000
     47      -1.8887      1.00000
     48      -1.8632      1.00000
     49      -1.8042      1.00000
     50      -1.7436      1.00000
     51      -1.6099      1.00000
     52      -1.5567      1.00000
     53      -1.4981      1.00000
     54      -1.4365      1.00000
     55      -1.4202      1.00000
     56      -1.3531      1.00000
     57      -1.2465      1.00000
     58      -1.1087      1.00000
     59      -1.0659      1.00000
     60      -0.6719      1.00000
     61      -0.6322      1.00000
     62      -0.6137      1.00000
     63      -0.5617      1.00000
     64      -0.4188      1.00000
     65      -0.2395      1.00000
     66      -0.0167      1.00000
     67       0.0581      1.00000
     68       0.1697      0.95800
     69       0.3028      0.02083
     70       0.3838      0.00001
     71       0.6903      0.00000
     72       1.7020      0.00000
     73       2.2640      0.00000
     74       2.3259      0.00000
     75       2.3445      0.00000
     76       3.1247      0.00000
     77       3.1654      0.00000
     78       4.2358      0.00000
     79       4.7747      0.00000
     80       4.9412      0.00000
     81       5.0887      0.00000
     82       5.8182      0.00000
     83       6.4236      0.00000
     84       6.8725      0.00000
     85       7.4363      0.00000
     86       7.6006      0.00000
     87       7.6766      0.00000
     88       7.7116      0.00000
     89       7.7378      0.00000
     90       8.0170      0.00000
     91       8.1541      0.00000
     92       8.2172      0.00000
     93       8.4997      0.00000
     94       8.8444      0.00000
     95       9.2059      0.00000
     96       9.5605      0.00000
     97       9.6551      0.00000
     98       9.6863      0.00000
     99       9.7877      0.00000
    100      10.0002      0.00000
    101      10.0981      0.00000
    102      10.3545      0.00000
    103      10.5612      0.00000
    104      10.7886      0.00000
    105      11.0359      0.00000
    106      11.3166      0.00000
    107      11.5177      0.00000
    108      11.7974      0.00000
    109      11.9570      0.00000
    110      12.3019      0.00000
    111      12.5917      0.00000
    112      12.6702      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.8951      1.00000
      2     -16.3243      1.00000
      3      -8.1965      1.00000
      4      -7.1570      1.00000
      5      -7.1285      1.00000
      6      -6.1454      1.00000
      7      -5.8813      1.00000
      8      -5.8477      1.00000
      9      -5.5935      1.00000
     10      -5.4617      1.00000
     11      -5.3755      1.00000
     12      -5.2897      1.00000
     13      -5.2618      1.00000
     14      -5.1035      1.00000
     15      -5.0642      1.00000
     16      -4.7746      1.00000
     17      -4.7370      1.00000
     18      -4.5662      1.00000
     19      -4.5157      1.00000
     20      -4.4267      1.00000
     21      -4.3849      1.00000
     22      -4.0776      1.00000
     23      -4.0142      1.00000
     24      -3.9484      1.00000
     25      -3.9364      1.00000
     26      -3.8697      1.00000
     27      -3.8006      1.00000
     28      -3.5923      1.00000
     29      -3.4999      1.00000
     30      -3.3911      1.00000
     31      -3.2657      1.00000
     32      -3.1859      1.00000
     33      -3.1526      1.00000
     34      -3.0889      1.00000
     35      -3.0029      1.00000
     36      -2.8492      1.00000
     37      -2.8349      1.00000
     38      -2.8188      1.00000
     39      -2.7495      1.00000
     40      -2.7330      1.00000
     41      -2.7085      1.00000
     42      -2.5666      1.00000
     43      -2.4599      1.00000
     44      -2.3751      1.00000
     45      -2.2767      1.00000
     46      -2.0158      1.00000
     47      -1.9006      1.00000
     48      -1.8682      1.00000
     49      -1.8277      1.00000
     50      -1.6575      1.00000
     51      -1.6034      1.00000
     52      -1.5424      1.00000
     53      -1.5290      1.00000
     54      -1.4326      1.00000
     55      -1.3760      1.00000
     56      -1.3680      1.00000
     57      -1.2409      1.00000
     58      -1.1090      1.00000
     59      -1.0441      1.00000
     60      -0.7030      1.00000
     61      -0.6463      1.00000
     62      -0.5963      1.00000
     63      -0.5470      1.00000
     64      -0.3800      1.00000
     65      -0.2816      1.00000
     66      -0.0011      1.00000
     67       0.0594      1.00000
     68       0.1795      0.92637
     69       0.3173      0.00721
     70       0.3838      0.00001
     71       0.6680      0.00000
     72       1.7424      0.00000
     73       2.2088      0.00000
     74       2.3084      0.00000
     75       2.3424      0.00000
     76       3.1016      0.00000
     77       3.1781      0.00000
     78       4.3625      0.00000
     79       4.7129      0.00000
     80       4.9375      0.00000
     81       5.1163      0.00000
     82       5.6910      0.00000
     83       6.3947      0.00000
     84       6.9683      0.00000
     85       7.5001      0.00000
     86       7.5459      0.00000
     87       7.6356      0.00000
     88       7.6834      0.00000
     89       7.7632      0.00000
     90       8.0878      0.00000
     91       8.1772      0.00000
     92       8.2072      0.00000
     93       8.5506      0.00000
     94       8.9405      0.00000
     95       9.1785      0.00000
     96       9.5213      0.00000
     97       9.6617      0.00000
     98       9.8044      0.00000
     99       9.8446      0.00000
    100      10.0105      0.00000
    101      10.0754      0.00000
    102      10.3815      0.00000
    103      10.5394      0.00000
    104      10.8229      0.00000
    105      11.1226      0.00000
    106      11.3249      0.00000
    107      11.5659      0.00000
    108      11.6578      0.00000
    109      11.7695      0.00000
    110      12.2527      0.00000
    111      12.5374      0.00000
    112      12.6394      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
 -6.626   0.004  -0.002  -0.007  -0.001  -6.725   0.003  -0.002
  0.004  -6.448   0.003  -0.004  -0.012   0.003  -6.552   0.003
 -0.002   0.003  -6.433   0.005  -0.002  -0.002   0.003  -6.538
 -0.007  -0.004   0.005  -6.450   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.625  -0.001  -0.012  -0.002
 -6.725   0.003  -0.002  -0.007  -0.001  -6.808   0.003  -0.002
  0.003  -6.552   0.003  -0.003  -0.012   0.003  -6.640   0.003
 -0.002   0.003  -6.538   0.005  -0.002  -0.002   0.003  -6.626
 -0.007  -0.003   0.005  -6.554   0.004  -0.006  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.724  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.003  -0.086
 -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   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.607   0.004   0.003  -0.006   0.001  -6.706   0.004   0.003
  0.004  -6.433   0.004  -0.001  -0.011   0.004  -6.538   0.003
  0.003   0.004  -6.411   0.005   0.001   0.003   0.003  -6.516
 -0.006  -0.001   0.005  -6.433   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.608   0.001  -0.011   0.001
 -6.706   0.004   0.003  -0.006   0.001  -6.790   0.004   0.003
  0.004  -6.538   0.003  -0.001  -0.011   0.004  -6.626   0.003
  0.003   0.003  -6.516   0.005   0.001   0.003   0.003  -6.605
 -0.006  -0.001   0.005  -6.537   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.707   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.058
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -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   0.006   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
  2.541   0.008  -0.044  -0.188  -0.003  -1.707  -0.005   0.029   0.010   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.615   0.078  -0.073  -0.202  -0.003  -2.680  -0.050   0.049   0.033   0.030  -0.011  -0.278  -0.006  -0.001   0.021
 -0.044   0.078   4.490   0.112  -0.027   0.031  -0.051  -2.938  -0.073   0.019   1.051  -0.175  -0.002  -0.376  -0.002   0.000
 -0.188  -0.073   0.112   4.568   0.004   0.025   0.049  -0.071  -2.649  -0.001   0.040  -0.018  -0.001  -0.005  -0.279  -0.000
 -0.003  -0.202  -0.027   0.004   2.547   0.003   0.021   0.017  -0.003  -1.710  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.707  -0.003   0.031   0.025   0.003   2.464   0.002  -0.021   0.105  -0.002   0.002   0.001  -0.000  -0.002   0.055  -0.000
 -0.005  -2.680  -0.051   0.049   0.021   0.002   2.631   0.033  -0.034   0.099  -0.016   0.004   0.265   0.004   0.001  -0.019
  0.029  -0.050  -2.938  -0.071   0.017  -0.021   0.033   3.166   0.047  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.010   0.049  -0.073  -2.649  -0.003   0.105  -0.034   0.047   2.610   0.000  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.033   0.019  -0.001  -1.710  -0.002   0.099  -0.012   0.000   2.466   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.030   1.051   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.000   0.265   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.279   0.001   0.055   0.001   0.001   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   0.000  -0.000   0.003  -0.000  -0.019  -0.000   0.000  -0.003   0.000  -0.000  -0.014  -0.000   0.000   0.001
 -0.000   0.000   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.023   0.140   0.025   0.059  -0.116  -0.014  -0.086  -0.015  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.023   0.068   0.012   0.032   0.014  -0.015  -0.038  -0.007  -0.021  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.140   0.012   0.192   0.005   0.090  -0.094  -0.007  -0.112  -0.003  -0.060   0.021  -0.001  -0.003  -0.008  -0.005   0.000
  0.025   0.032   0.005   0.087   0.008  -0.016  -0.021  -0.003  -0.050  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.059   0.014   0.090   0.008   0.119  -0.040  -0.008  -0.055  -0.005  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.015  -0.094  -0.016  -0.040   0.067   0.009   0.056   0.009   0.027  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.014  -0.038  -0.007  -0.021  -0.008   0.009   0.016   0.005   0.013   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.086  -0.007  -0.112  -0.003  -0.055   0.056   0.005   0.059   0.001   0.036  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.021  -0.003  -0.050  -0.005   0.009   0.013   0.001   0.025   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.060  -0.005  -0.072   0.027   0.005   0.036   0.003   0.038  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.021  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   0.001  -0.003   0.002   0.000   0.003  -0.001   0.002  -0.001   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)        -0.056         0.015
    CHARGE:  cpu time      0.4075: real time      0.4077
    FORLOC:  cpu time      0.0159: real time      0.0159
    FORNL :  cpu time      1.8973: real time      1.8978
    STRESS:  cpu time      3.1782: real time      3.1790
    FORCOR:  cpu time      0.0468: real time      0.0468
    FORHAR:  cpu time      0.0090: real time      0.0090
    MIXING:  cpu time      0.1098: 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   289.56963   289.56963   289.56963
  Ewald   35312.06772 35298.85342-42091.12413   128.22466   101.09966   100.76602
  Hartree 37499.67707 37514.61502-36579.42760    77.60415    52.68522    48.31139
  E(xc)    -592.08886  -592.23732  -598.18632     0.17627     0.19983     0.21665
  Local  -75129.23384-75139.52099 76226.17999  -192.56116  -142.41117  -136.28979
  n-local    -3.45007    -2.15513    -3.92646     4.08518     1.40593     1.39507
  augment   629.29447   629.18084   672.98257    -2.51647    -1.12892    -1.54117
  Kinetic  1975.08377  1982.03837  2093.77245   -15.71492   -11.82055   -13.01072
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.08010   -19.65615     9.84013    -0.70229     0.03000    -0.15254
  in kB     -55.95581   -57.64518    28.85795    -2.05959     0.08799    -0.44734
  external pressure =      -28.25 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
 -----------------------------------------------------------------------------------------------
   0.126E+00 0.353E-01 0.192E+04   -.141E+00 -.469E-01 -.192E+04   0.945E-02 0.625E-02 -.120E+01   -.704E-06 -.699E-07 -.192E-03
   -.673E-01 0.828E-01 0.192E+04   0.139E+00 -.882E-01 -.192E+04   -.562E-01 0.424E-02 -.110E+01   0.701E-06 -.197E-06 -.191E-03
   0.776E-01 -.111E+00 0.192E+04   -.371E-01 0.149E+00 -.192E+04   -.186E-01 -.305E-01 -.127E+01   -.407E-07 0.570E-06 -.191E-03
   -.757E-02 0.316E-02 0.192E+04   0.343E-01 -.133E-01 -.192E+04   -.380E-01 0.171E-02 -.208E+01   -.927E-07 -.209E-06 -.190E-03
   0.497E+00 0.244E+01 0.216E+03   -.505E+00 -.275E+01 -.215E+03   0.215E-01 0.271E+00 0.100E+01   -.820E-07 -.134E-05 -.353E-03
   0.463E+00 -.937E+00 0.216E+03   -.417E+00 0.911E+00 -.216E+03   -.592E-01 0.509E-01 0.105E+01   -.390E-07 -.154E-06 -.355E-03
   -.257E+01 -.730E+00 0.214E+03   0.287E+01 0.944E+00 -.214E+03   -.260E+00 -.244E+00 0.101E+01   0.106E-05 0.788E-06 -.353E-03
   0.339E+01 -.743E+00 0.216E+03   -.360E+01 0.878E+00 -.215E+03   0.154E+00 -.110E+00 0.999E+00   -.110E-05 0.627E-06 -.353E-03
   0.155E+02 0.125E+02 -.133E+04   -.155E+02 -.125E+02 0.134E+04   -.212E-01 -.541E-01 -.110E+01   -.694E-06 -.121E-06 -.179E-03
   -.133E+02 0.456E+01 -.145E+04   0.132E+02 -.464E+01 0.145E+04   0.720E-01 0.836E-01 0.369E+00   0.562E-06 -.284E-06 -.177E-03
   -.770E+01 -.176E+02 -.145E+04   0.763E+01 0.177E+02 0.145E+04   0.613E-01 -.177E+00 0.117E+01   0.645E-07 0.609E-06 -.175E-03
   0.567E+01 -.612E+00 -.146E+04   -.563E+01 0.623E+00 0.146E+04   -.431E-01 -.641E-02 0.779E+00   0.886E-07 -.216E-06 -.174E-03
   0.123E+03 0.144E+03 -.127E+04   -.146E+03 -.172E+03 0.128E+04   0.237E+02 0.277E+02 -.699E+01   -.858E-05 -.143E-04 0.532E-04
   -.703E+02 -.160E+03 -.134E+04   0.518E+02 0.202E+03 0.136E+04   0.179E+02 -.414E+02 -.153E+02   -.107E-07 0.162E-04 0.977E-04
   -.883E+02 0.276E+02 -.218E+03   0.966E+02 -.314E+02 0.218E+03   -.776E+01 0.349E+01 -.302E+00   0.508E-05 -.150E-05 0.155E-04
 -----------------------------------------------------------------------------------------------
   -.337E+02 0.104E+02 0.229E+02   -.568E-13 -.213E-13 0.131E-11   0.337E+02 -.104E+02 -.229E+02   -.379E-05 0.454E-06 -.272E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004956     -0.005349     -1.021824
      4.15779      0.80017      8.00000         0.015520     -0.001237     -0.936764
      2.77186      3.20067      8.00000         0.021860      0.006779     -1.057036
      5.54372      3.20067      8.00000        -0.011352     -0.008403     -1.483264
      5.54372      1.60033     10.26321         0.013819     -0.039483      1.198225
      2.77186      1.60033     10.26321        -0.012958      0.024954      1.007811
      6.92965      4.00083     10.26321         0.042910     -0.029755      1.181405
      4.15779      4.00083     10.26321        -0.057459      0.025597      1.116973
      5.49663      0.00501     12.75446         0.000765      0.003392      0.018427
      5.49948      4.80010     12.66157         0.000619      0.002534     -0.004603
      6.88143      2.40146     12.67682        -0.001369      0.004236      0.003605
      4.11424      2.40399     12.66516        -0.001375      0.004438      0.000520
      8.24364      4.71278     14.77660         0.136394      0.124366      0.055221
      0.73039      0.92010     15.39450        -0.667877      0.183672     -0.081066
      1.61167      0.50627     15.41902         0.525460     -0.295741      0.002368
 -----------------------------------------------------------------------------------
    total drift:                               -0.000203      0.000364     -0.000531


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73330809 eV

  energy  without entropy=      -84.70920097  energy(sigma->0) =      -84.72125453
 d Force =-0.3329116E-02[-0.919E-02, 0.253E-02]  d Energy =-0.3288779E-02-0.403E-04
 d Force = 0.2001475E+02[ 0.200E+02, 0.200E+02]  d Ewald  = 0.2001484E+02-0.944E-04
 


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


    POTLOK:  cpu time      2.3098: real time      2.3102


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


 Finite differences progress:
  Degree of freedom:   4/  9
  Displacement:        1/  2
  Total:               7/ 18
      MLFF:  cpu time      0.0006: real time      0.0015
    WAVPRE:  cpu time      0.2872: real time      0.2873
    FEWALD:  cpu time      0.0088: real time      0.0088
    ORTHCH:  cpu time      0.2902: real time      0.2903
     LOOP+:  cpu time     95.8015: real time     95.8549


--------------------------------------- Ionic step        9  -------------------------------------------




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


    POTLOK:  cpu time      0.1086: real time      0.1087
    SETDIJ:  cpu time      2.1964: real time      2.1978
     EDDAV:  cpu time      1.2710: real time      1.2713
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2817: real time      0.2817
    MIXING:  cpu time      0.0669: real time      0.0669
    --------------------------------------------
      LOOP:  cpu time      3.9253: real time      3.9271

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.7114570E-03  (-0.4602092E+00)
 number of electron     133.0000017 magnetization       1.1253854
 augmentation part       38.4900817 magnetization       0.5826387

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005568 electrons x Angstroem
 Tr[quadrupol]      -643.278139

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.128262 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64059E-01    rms(broyden)= 0.63726E-01
  rms(prec ) = 0.67718E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.69789058
  Ewald energy   TEWEN  =     28521.42766839
  -Hartree energ DENC   =    -38437.07332556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72168470
  PAW double counting   =     11455.21428864   -11150.69401306
  entropy T*S    EENTRO =        -0.02422857
  eigenvalues    EBANDS =      -484.57852107
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73259658 eV

  energy without entropy =      -84.70836801  energy(sigma->0) =      -84.72048230


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




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


    POTLOK:  cpu time      0.0888: real time      0.0889
    SETDIJ:  cpu time      2.2015: real time      2.2020
     EDDAV:  cpu time      1.3604: real time      1.3608
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2708: real time      0.2708
    MIXING:  cpu time      0.0681: real time      0.0681
    --------------------------------------------
      LOOP:  cpu time      3.9902: real time      3.9913

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.3621973E-02  (-0.5948984E-02)
 number of electron     133.0000017 magnetization       1.1238914
 augmentation part       38.4751339 magnetization       0.5894479

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.020180 electrons x Angstroem
 Tr[quadrupol]      -643.357462

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000067 eV
 added-field ion interaction          0.464859 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48373E-01    rms(broyden)= 0.48327E-01
  rms(prec ) = 0.60927E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6436
  0.6436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.03442496
  Ewald energy   TEWEN  =     28521.42766839
  -Hartree energ DENC   =    -38438.26423720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.67552115
  PAW double counting   =     11456.38350023   -11151.83569044
  entropy T*S    EENTRO =        -0.02421370
  eigenvalues    EBANDS =      -483.70915129
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73621855 eV

  energy without entropy =      -84.71200485  energy(sigma->0) =      -84.72411170


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




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


    POTLOK:  cpu time      0.1004: real time      0.1005
    SETDIJ:  cpu time      2.2033: real time      2.2039
     EDDAV:  cpu time      1.3313: real time      1.3317
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2765: real time      0.2765
    MIXING:  cpu time      0.0692: real time      0.0692
    --------------------------------------------
      LOOP:  cpu time      3.9813: real time      3.9824

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.4487243E-02  (-0.5192842E-02)
 number of electron     133.0000017 magnetization       1.1240260
 augmentation part       38.4828448 magnetization       0.5715628

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.006447 electrons x Angstroem
 Tr[quadrupol]      -643.316957

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction         -0.148520 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63924E-01    rms(broyden)= 0.63913E-01
  rms(prec ) = 0.92343E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5687
  0.9087  0.2286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.42110616
  Ewald energy   TEWEN  =     28521.42766839
  -Hartree energ DENC   =    -38438.03678106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69632988
  PAW double counting   =     11455.05585346   -11150.52339795
  entropy T*S    EENTRO =        -0.02350399
  eigenvalues    EBANDS =      -483.33394005
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.74070580 eV

  energy without entropy =      -84.71720180  energy(sigma->0) =      -84.72895380


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




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


    POTLOK:  cpu time      0.1018: real time      0.1020
    SETDIJ:  cpu time      2.1982: real time      2.1988
     EDDAV:  cpu time      1.3527: real time      1.3532
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2876: real time      0.2876
    MIXING:  cpu time      0.0704: real time      0.0704
    --------------------------------------------
      LOOP:  cpu time      4.0113: real time      4.0126

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.6712885E-02  (-0.3510258E-02)
 number of electron     133.0000017 magnetization       1.1249620
 augmentation part       38.4850812 magnetization       0.5763575

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013330 electrons x Angstroem
 Tr[quadrupol]      -643.320121

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000029 eV
 added-field ion interaction          0.307075 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30389E-01    rms(broyden)= 0.30387E-01
  rms(prec ) = 0.34875E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6114
  1.2694  0.3715  0.1933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.87667876
  Ewald energy   TEWEN  =     28521.42766839
  -Hartree energ DENC   =    -38437.71494321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69774568
  PAW double counting   =     11454.46582429   -11149.93668871
  entropy T*S    EENTRO =        -0.02469830
  eigenvalues    EBANDS =      -484.10153917
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73399291 eV

  energy without entropy =      -84.70929461  energy(sigma->0) =      -84.72164376


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




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


    POTLOK:  cpu time      0.1024: real time      0.1025
    SETDIJ:  cpu time      2.2039: real time      2.2045
     EDDAV:  cpu time      1.3425: real time      1.3430
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2866: real time      0.2866
    MIXING:  cpu time      0.0712: real time      0.0713
    --------------------------------------------
      LOOP:  cpu time      4.0073: real time      4.0085

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.3911631E-03  (-0.2940100E-03)
 number of electron     133.0000017 magnetization       1.1235839
 augmentation part       38.4816260 magnetization       0.5905302

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010063 electrons x Angstroem
 Tr[quadrupol]      -643.340409

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.231816 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23973E-01    rms(broyden)= 0.23972E-01
  rms(prec ) = 0.25133E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7837
  1.9671  0.6786  0.3040  0.1851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80143244
  Ewald energy   TEWEN  =     28521.42766839
  -Hartree energ DENC   =    -38438.28008278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69381500
  PAW double counting   =     11454.32746585   -11149.79513217
  entropy T*S    EENTRO =        -0.02361351
  eigenvalues    EBANDS =      -483.46111433
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73360175 eV

  energy without entropy =      -84.70998824  energy(sigma->0) =      -84.72179500


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1020: real time      0.1021
    SETDIJ:  cpu time      2.2074: real time      2.2080
     EDDAV:  cpu time      1.3140: real time      1.3144
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2947: real time      0.2947
    MIXING:  cpu time      0.0714: real time      0.0714
    --------------------------------------------
      LOOP:  cpu time      3.9902: real time      3.9913

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.3854512E-04  (-0.5227299E-04)
 number of electron     133.0000017 magnetization       1.1235129
 augmentation part       38.4812723 magnetization       0.5795937

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011601 electrons x Angstroem
 Tr[quadrupol]      -643.344265

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000022 eV
 added-field ion interaction          0.267239 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77196E-02    rms(broyden)= 0.77173E-02
  rms(prec ) = 0.81808E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7682
  2.1475  0.7516  0.1846  0.4171  0.3402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.83685057
  Ewald energy   TEWEN  =     28521.42766839
  -Hartree energ DENC   =    -38438.30358245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69058483
  PAW double counting   =     11453.76361791   -11149.22842277
  entropy T*S    EENTRO =        -0.02425253
  eigenvalues    EBANDS =      -483.47198651
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73356320 eV

  energy without entropy =      -84.70931068  energy(sigma->0) =      -84.72143694


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1123
    SETDIJ:  cpu time      2.1862: real time      2.1867
     EDDAV:  cpu time      1.3481: real time      1.3485
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2715: real time      0.2715
    MIXING:  cpu time      0.0873: real time      0.0873
    --------------------------------------------
      LOOP:  cpu time      4.0059: real time      4.0070

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.1868414E-04  (-0.1348093E-04)
 number of electron     133.0000017 magnetization       1.1232233
 augmentation part       38.4823481 magnetization       0.5819005

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011832 electrons x Angstroem
 Tr[quadrupol]      -643.343547

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000023 eV
 added-field ion interaction          0.272556 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39689E-02    rms(broyden)= 0.39684E-02
  rms(prec ) = 0.41742E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7543
  2.2163  0.8399  0.5648  0.1847  0.4064  0.3138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.84216608
  Ewald energy   TEWEN  =     28521.42766839
  -Hartree energ DENC   =    -38438.29010503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69199931
  PAW double counting   =     11453.48026943   -11148.94583886
  entropy T*S    EENTRO =        -0.02403106
  eigenvalues    EBANDS =      -483.49163213
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73354452 eV

  energy without entropy =      -84.70951346  energy(sigma->0) =      -84.72152899


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1131: real time      0.1133
    SETDIJ:  cpu time      2.1994: real time      2.1998
     EDDAV:  cpu time      1.3474: real time      1.3485
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2689: real time      0.2689
    MIXING:  cpu time      0.0849: real time      0.0849
    --------------------------------------------
      LOOP:  cpu time      4.0142: real time      4.0160

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.8948628E-06  (-0.4147874E-05)
 number of electron     133.0000017 magnetization       1.1229627
 augmentation part       38.4825653 magnetization       0.5800837

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012082 electrons x Angstroem
 Tr[quadrupol]      -643.344229

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000024 eV
 added-field ion interaction          0.278304 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20033E-02    rms(broyden)= 0.20030E-02
  rms(prec ) = 0.22223E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8099
  2.2433  1.2542  0.7600  0.5325  0.1847  0.3896  0.3050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.84791329
  Ewald energy   TEWEN  =     28521.42766839
  -Hartree energ DENC   =    -38438.31080682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69291382
  PAW double counting   =     11453.43745260   -11148.90316036
  entropy T*S    EENTRO =        -0.02415900
  eigenvalues    EBANDS =      -483.47732670
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73354541 eV

  energy without entropy =      -84.70938641  energy(sigma->0) =      -84.72146591


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




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


    POTLOK:  cpu time      0.1094: real time      0.1095
    SETDIJ:  cpu time      2.1907: real time      2.1913
     EDDAV:  cpu time      1.3350: real time      1.3354
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2738: real time      0.2738
    MIXING:  cpu time      0.0860: real time      0.0860
    --------------------------------------------
      LOOP:  cpu time      3.9956: real time      3.9966

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.4335765E-05  (-0.7307951E-06)
 number of electron     133.0000017 magnetization       1.1227432
 augmentation part       38.4824428 magnetization       0.5804017

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012345 electrons x Angstroem
 Tr[quadrupol]      -643.345791

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000025 eV
 added-field ion interaction          0.284379 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10655E-02    rms(broyden)= 0.10655E-02
  rms(prec ) = 0.12018E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8372
  2.3140  1.6308  0.7862  0.6131  0.1847  0.4850  0.3801  0.3035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.85398707
  Ewald energy   TEWEN  =     28521.42766839
  -Hartree energ DENC   =    -38438.35004193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69355096
  PAW double counting   =     11453.46792115   -11148.93327600
  entropy T*S    EENTRO =        -0.02412227
  eigenvalues    EBANDS =      -483.44519649
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73354975 eV

  energy without entropy =      -84.70942748  energy(sigma->0) =      -84.72148862


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1095: real time      0.1096
    SETDIJ:  cpu time      2.1918: real time      2.1922
     EDDAV:  cpu time      1.3550: real time      1.3554
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2751: real time      0.2752
    MIXING:  cpu time      0.0904: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time      4.0225: real time      4.0236

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.3812624E-05  (-0.4349714E-06)
 number of electron     133.0000017 magnetization       1.1225692
 augmentation part       38.4823971 magnetization       0.5801287

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012607 electrons x Angstroem
 Tr[quadrupol]      -643.347121

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000026 eV
 added-field ion interaction          0.290419 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80947E-03    rms(broyden)= 0.80942E-03
  rms(prec ) = 0.92892E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8720
  2.5171  1.8261  0.9676  0.7538  0.1847  0.5374  0.3031  0.4000  0.3579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.86002663
  Ewald energy   TEWEN  =     28521.42766839
  -Hartree energ DENC   =    -38438.37905812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69380533
  PAW double counting   =     11453.48924412   -11148.95446391
  entropy T*S    EENTRO =        -0.02412619
  eigenvalues    EBANDS =      -483.42260916
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73355356 eV

  energy without entropy =      -84.70942737  energy(sigma->0) =      -84.72149047


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1116: real time      0.1117
    SETDIJ:  cpu time      2.1966: real time      2.1976
     EDDAV:  cpu time      1.3160: real time      1.3163
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2905: real time      0.2905
    MIXING:  cpu time      0.0920: real time      0.0920
    --------------------------------------------
      LOOP:  cpu time      4.0073: real time      4.0088

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.2900968E-05  (-0.1210906E-06)
 number of electron     133.0000017 magnetization       1.1224944
 augmentation part       38.4824319 magnetization       0.5799867

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012832 electrons x Angstroem
 Tr[quadrupol]      -643.348130

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000027 eV
 added-field ion interaction          0.295588 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29093E-03    rms(broyden)= 0.29091E-03
  rms(prec ) = 0.42021E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8566
  2.5717  1.8419  1.0455  0.6861  0.6692  0.1847  0.5240  0.4027  0.3027  0.3372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.86519449
  Ewald energy   TEWEN  =     28521.42766839
  -Hartree energ DENC   =    -38438.39989814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69400902
  PAW double counting   =     11453.50178779   -11148.96701137
  entropy T*S    EENTRO =        -0.02412729
  eigenvalues    EBANDS =      -483.40713873
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73355646 eV

  energy without entropy =      -84.70942918  energy(sigma->0) =      -84.72149282


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1098: real time      0.1100
    SETDIJ:  cpu time      2.1573: real time      2.1581
     EDDAV:  cpu time      1.2125: real time      1.2129
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2735: real time      0.2735
    MIXING:  cpu time      0.0892: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time      3.8430: real time      3.8443

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.2082517E-05  (-0.2223713E-07)
 number of electron     133.0000017 magnetization       1.1223558
 augmentation part       38.4824471 magnetization       0.5799586

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012966 electrons x Angstroem
 Tr[quadrupol]      -643.348731

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000028 eV
 added-field ion interaction          0.298681 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22032E-03    rms(broyden)= 0.22031E-03
  rms(prec ) = 0.34406E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8696
  2.5870  1.8350  1.1885  0.9940  0.7485  0.1847  0.5385  0.4540  0.3983  0.3028
  0.3341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.86828697
  Ewald energy   TEWEN  =     28521.42766839
  -Hartree energ DENC   =    -38438.41181461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69408720
  PAW double counting   =     11453.51223379   -11148.97748696
  entropy T*S    EENTRO =        -0.02412674
  eigenvalues    EBANDS =      -483.39836595
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73355855 eV

  energy without entropy =      -84.70943181  energy(sigma->0) =      -84.72149518


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1129: real time      0.1130
    SETDIJ:  cpu time      2.1944: real time      2.1962
     EDDAV:  cpu time      1.1218: real time      1.1224
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2865: real time      0.2872
    MIXING:  cpu time      0.0946: real time      0.0950
    --------------------------------------------
      LOOP:  cpu time      3.8108: real time      3.8144

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.3061992E-05  (-0.9139087E-08)
 number of electron     133.0000017 magnetization       1.1222182
 augmentation part       38.4824412 magnetization       0.5797986

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013215 electrons x Angstroem
 Tr[quadrupol]      -643.349793

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000029 eV
 added-field ion interaction          0.304415 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21541E-03    rms(broyden)= 0.21540E-03
  rms(prec ) = 0.35967E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8918
  2.5994  1.8965  1.5588  1.0640  0.7013  0.7013  0.1847  0.5217  0.4497  0.3029
  0.3844  0.3375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.87401937
  Ewald energy   TEWEN  =     28521.42766839
  -Hartree energ DENC   =    -38438.43168919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69415671
  PAW double counting   =     11453.52901898   -11148.99426763
  entropy T*S    EENTRO =        -0.02412736
  eigenvalues    EBANDS =      -483.38430025
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73356161 eV

  energy without entropy =      -84.70943425  energy(sigma->0) =      -84.72149793


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




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1123: real time      0.1128
    SETDIJ:  cpu time      2.1817: real time      2.1827
     EDDAV:  cpu time      1.1460: real time      1.1464
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2901: real time      0.2901
    MIXING:  cpu time      0.0960: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      3.8268: real time      3.8288

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2583263E-05  (-0.8101878E-08)
 number of electron     133.0000017 magnetization       1.1220861
 augmentation part       38.4824409 magnetization       0.5796761

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013445 electrons x Angstroem
 Tr[quadrupol]      -643.350815

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000030 eV
 added-field ion interaction          0.309709 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17358E-03    rms(broyden)= 0.17358E-03
  rms(prec ) = 0.29119E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9204
  2.6791  2.2532  1.7118  1.0662  0.7933  0.7933  0.1847  0.5259  0.5259  0.3029
  0.4128  0.3802  0.3356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.87931283
  Ewald energy   TEWEN  =     28521.42766839
  -Hartree energ DENC   =    -38438.45017700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69423340
  PAW double counting   =     11453.53920529   -11149.00445091
  entropy T*S    EENTRO =        -0.02412624
  eigenvalues    EBANDS =      -483.37118932
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73356419 eV

  energy without entropy =      -84.70943795  energy(sigma->0) =      -84.72150107


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




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1132: real time      0.1133
    SETDIJ:  cpu time      2.1841: real time      2.1847
     EDDAV:  cpu time      1.0872: real time      1.0875
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2752: real time      0.2753
    MIXING:  cpu time      0.0984: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time      3.7588: real time      3.7600

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.2040077E-05  (-0.7302564E-08)
 number of electron     133.0000017 magnetization       1.1219789
 augmentation part       38.4824440 magnetization       0.5795953

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013659 electrons x Angstroem
 Tr[quadrupol]      -643.351806

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000031 eV
 added-field ion interaction          0.314632 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11617E-03    rms(broyden)= 0.11617E-03
  rms(prec ) = 0.19641E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9513
  2.9972  2.4737  1.7301  1.0573  1.0573  0.7618  0.6661  0.1847  0.5469  0.4406
  0.3028  0.3991  0.3351  0.3656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.88423429
  Ewald energy   TEWEN  =     28521.42766839
  -Hartree energ DENC   =    -38438.46778620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69431823
  PAW double counting   =     11453.54546764   -11149.01072827
  entropy T*S    EENTRO =        -0.02412470
  eigenvalues    EBANDS =      -483.35857498
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73356623 eV

  energy without entropy =      -84.70944154  energy(sigma->0) =      -84.72150388


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




--------------------------------------- Iteration      9(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1108
    SETDIJ:  cpu time      2.1985: real time      2.1998
     EDDAV:  cpu time      1.0902: real time      1.0906
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2698: real time      0.2699
    MIXING:  cpu time      0.1003: real time      0.1004
    --------------------------------------------
      LOOP:  cpu time      3.7702: real time      3.7721

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1479391E-05  (-0.4059944E-08)
 number of electron     133.0000017 magnetization       1.1218400
 augmentation part       38.4824448 magnetization       0.5794652

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013828 electrons x Angstroem
 Tr[quadrupol]      -643.352609

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000032 eV
 added-field ion interaction          0.318542 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79309E-04    rms(broyden)= 0.79307E-04
  rms(prec ) = 0.13024E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0159
  3.6160  2.5542  1.7445  1.5088  1.1409  0.7733  0.7733  0.1847  0.5794  0.5157
  0.4662  0.3029  0.3883  0.3343  0.3565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.88814359
  Ewald energy   TEWEN  =     28521.42766839
  -Hartree energ DENC   =    -38438.48113305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69438055
  PAW double counting   =     11453.54638971   -11149.01166012
  entropy T*S    EENTRO =        -0.02412383
  eigenvalues    EBANDS =      -483.34919232
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73356771 eV

  energy without entropy =      -84.70944389  energy(sigma->0) =      -84.72150580


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




--------------------------------------- Iteration      9(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1092: real time      0.1093
    SETDIJ:  cpu time      2.1963: real time      2.1968
     EDDAV:  cpu time      1.0636: real time      1.0663
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2993: real time      0.2993
    MIXING:  cpu time      0.0894: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time      3.7584: real time      3.7617

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.1782049E-05  (-0.4450606E-08)
 number of electron     133.0000017 magnetization       1.1217732
 augmentation part       38.4824430 magnetization       0.5794181

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014051 electrons x Angstroem
 Tr[quadrupol]      -643.353666

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000033 eV
 added-field ion interaction          0.323664 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42687E-04    rms(broyden)= 0.42685E-04
  rms(prec ) = 0.69798E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0922
  4.5928  2.5977  2.0154  1.7141  1.1268  0.8235  0.8235  0.6963  0.1847  0.5513
  0.5287  0.4434  0.3029  0.3878  0.3346  0.3523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.89326450
  Ewald energy   TEWEN  =     28521.42766839
  -Hartree energ DENC   =    -38438.49693606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69444023
  PAW double counting   =     11453.54294304   -11149.00820953
  entropy T*S    EENTRO =        -0.02412355
  eigenvalues    EBANDS =      -483.33857586
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73356949 eV

  energy without entropy =      -84.70944594  energy(sigma->0) =      -84.72150772


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




--------------------------------------- Iteration      9(  18)  ---------------------------------------


    POTLOK:  cpu time      0.1121: real time      0.1121
    SETDIJ:  cpu time      2.2377: real time      2.2386
     EDDAV:  cpu time      1.1079: real time      1.1103
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3105: real time      0.3105
    MIXING:  cpu time      0.0948: real time      0.0948
    --------------------------------------------
      LOOP:  cpu time      3.8635: real time      3.8670

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.8832285E-06  (-0.1463123E-08)
 number of electron     133.0000017 magnetization       1.1217379
 augmentation part       38.4824456 magnetization       0.5793765

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014146 electrons x Angstroem
 Tr[quadrupol]      -643.354156

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000033 eV
 added-field ion interaction          0.325854 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27254E-04    rms(broyden)= 0.27253E-04
  rms(prec ) = 0.40594E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1458
  5.4180  2.6166  2.1766  1.7077  1.1097  1.1097  0.8292  0.8292  0.1847  0.6322
  0.5316  0.5237  0.4325  0.3029  0.3885  0.3347  0.3509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.89545442
  Ewald energy   TEWEN  =     28521.42766839
  -Hartree energ DENC   =    -38438.50308979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69446018
  PAW double counting   =     11453.53929307   -11149.00455543
  entropy T*S    EENTRO =        -0.02412351
  eigenvalues    EBANDS =      -483.33463707
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73357038 eV

  energy without entropy =      -84.70944686  energy(sigma->0) =      -84.72150862


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




--------------------------------------- Iteration      9(  19)  ---------------------------------------


    POTLOK:  cpu time      0.1148: real time      0.1149
    SETDIJ:  cpu time      2.2231: real time      2.2236
     EDDAV:  cpu time      1.0585: real time      1.0587
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2754: real time      0.2755
    MIXING:  cpu time      0.0898: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time      3.7623: real time      3.7632

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.4230096E-06  (-0.4008102E-09)
 number of electron     133.0000017 magnetization       1.1217190
 augmentation part       38.4824455 magnetization       0.5793661

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014189 electrons x Angstroem
 Tr[quadrupol]      -643.354440

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000033 eV
 added-field ion interaction          0.326851 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17452E-04    rms(broyden)= 0.17451E-04
  rms(prec ) = 0.24859E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1830
  6.1379  2.6348  2.3101  1.7451  1.2629  1.2629  0.8055  0.7789  0.7789  0.1847
  0.5520  0.5520  0.4731  0.4377  0.3029  0.3886  0.3346  0.3509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.89645074
  Ewald energy   TEWEN  =     28521.42766839
  -Hartree energ DENC   =    -38438.50582675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69446368
  PAW double counting   =     11453.53752708   -11149.00278354
  entropy T*S    EENTRO =        -0.02412329
  eigenvalues    EBANDS =      -483.33290646
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73357080 eV

  energy without entropy =      -84.70944751  energy(sigma->0) =      -84.72150915


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




--------------------------------------- Iteration      9(  20)  ---------------------------------------


    POTLOK:  cpu time      0.1097: real time      0.1098
    SETDIJ:  cpu time      2.2062: real time      2.2069
     EDDAV:  cpu time      1.0489: real time      1.0493
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2741: real time      0.2742
    MIXING:  cpu time      0.0920: real time      0.0920
    --------------------------------------------
      LOOP:  cpu time      3.7316: real time      3.7329

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.2348315E-06  (-0.1602801E-09)
 number of electron     133.0000017 magnetization       1.1217032
 augmentation part       38.4824457 magnetization       0.5793538

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014206 electrons x Angstroem
 Tr[quadrupol]      -643.354601

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000033 eV
 added-field ion interaction          0.327245 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11411E-04    rms(broyden)= 0.11411E-04
  rms(prec ) = 0.15949E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2086
  6.5070  2.7209  2.4496  1.8126  1.3762  1.3762  1.0168  0.8014  0.8014  0.1847
  0.5848  0.5848  0.5045  0.3029  0.4379  0.4264  0.3892  0.3345  0.3510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.89684516
  Ewald energy   TEWEN  =     28521.42766839
  -Hartree energ DENC   =    -38438.50695796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69446190
  PAW double counting   =     11453.53705298   -11149.00230618
  entropy T*S    EENTRO =        -0.02412308
  eigenvalues    EBANDS =      -483.33217162
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73357103 eV

  energy without entropy =      -84.70944796  energy(sigma->0) =      -84.72150950


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




--------------------------------------- Iteration      9(  21)  ---------------------------------------


    POTLOK:  cpu time      0.1127: real time      0.1127
    SETDIJ:  cpu time      2.2005: real time      2.2011
     EDDAV:  cpu time      1.0555: real time      1.0558
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2952: real time      0.2952
    MIXING:  cpu time      0.0957: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time      3.7601: real time      3.7611

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.2036977E-06  (-0.9964872E-10)
 number of electron     133.0000017 magnetization       1.1216871
 augmentation part       38.4824457 magnetization       0.5793424

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014214 electrons x Angstroem
 Tr[quadrupol]      -643.354744

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000033 eV
 added-field ion interaction          0.327425 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68540E-05    rms(broyden)= 0.68532E-05
  rms(prec ) = 0.85636E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2442
  6.8041  3.0205  2.5415  1.8666  1.5326  1.5326  1.0791  0.8427  0.8427  0.1847
  0.7157  0.6585  0.5221  0.5221  0.3029  0.4404  0.3345  0.3511  0.3878  0.4005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.89702489
  Ewald energy   TEWEN  =     28521.42766839
  -Hartree energ DENC   =    -38438.50770780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69445782
  PAW double counting   =     11453.53711142   -11149.00236182
  entropy T*S    EENTRO =        -0.02412294
  eigenvalues    EBANDS =      -483.33160055
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73357124 eV

  energy without entropy =      -84.70944830  energy(sigma->0) =      -84.72150977


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




--------------------------------------- Iteration      9(  22)  ---------------------------------------


    POTLOK:  cpu time      0.1125: real time      0.1133
    SETDIJ:  cpu time      2.2448: real time      2.2475
     EDDAV:  cpu time      1.0805: real time      1.0811
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3130: real time      0.3135
    MIXING:  cpu time      0.0991: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time      3.8506: real time      3.8556

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.1467415E-06  (-0.7872095E-10)
 number of electron     133.0000017 magnetization       1.1216771
 augmentation part       38.4824454 magnetization       0.5793339

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014218 electrons x Angstroem
 Tr[quadrupol]      -643.354885

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000033 eV
 added-field ion interaction          0.327520 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51561E-05    rms(broyden)= 0.51553E-05
  rms(prec ) = 0.75522E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2665
  7.0658  3.4362  2.5790  1.9059  1.6470  1.6470  1.1191  0.9456  0.8113  0.8113
  0.1847  0.6546  0.5407  0.5407  0.3029  0.4886  0.4424  0.3345  0.3510  0.3888
  0.3995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.89712026
  Ewald energy   TEWEN  =     28521.42766839
  -Hartree energ DENC   =    -38438.50851703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69445414
  PAW double counting   =     11453.53748225   -11149.00273087
  entropy T*S    EENTRO =        -0.02412283
  eigenvalues    EBANDS =      -483.33088505
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73357139 eV

  energy without entropy =      -84.70944856  energy(sigma->0) =      -84.72150997


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




--------------------------------------- Iteration      9(  23)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1128
    SETDIJ:  cpu time      2.2326: real time      2.2353
     EDDAV:  cpu time      1.0573: real time      1.0577
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.4028: real time      3.4065

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.7287599E-07  (-0.2798776E-10)
 number of electron     133.0000017 magnetization       1.1216771
 augmentation part       38.4824454 magnetization       0.5793339

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014217 electrons x Angstroem
 Tr[quadrupol]      -643.354973

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000033 eV
 added-field ion interaction          0.327500 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.89710043
  Ewald energy   TEWEN  =     28521.42766839
  -Hartree energ DENC   =    -38438.50898887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69445148
  PAW double counting   =     11453.53784160   -11149.00308972
  entropy T*S    EENTRO =        -0.02412282
  eigenvalues    EBANDS =      -483.33039131
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73357146 eV

  energy without entropy =      -84.70944863  energy(sigma->0) =      -84.72151005


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.5414       2 -73.5597       3 -73.5588       4 -73.5710       5 -73.9321
       6 -73.7700       7 -73.9199       8 -73.9347       9 -74.4227      10 -73.4618
      11 -73.4932      12 -73.4355      13 -76.5564      14 -76.9936      15 -39.6772
 
 
 
 E-fermi :   0.2493     XC(G=0):  -5.8571     alpha+bet : -5.8258

 val. band max:        0.2278013660   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2494483618   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216469958
 Fermi energy:         0.2493313030

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.0716      1.00000
      2     -16.1706      1.00000
      3      -9.0056      1.00000
      4      -8.2106      1.00000
      5      -7.3693      1.00000
      6      -6.8864      1.00000
      7      -6.4354      1.00000
      8      -6.3938      1.00000
      9      -6.3848      1.00000
     10      -6.2387      1.00000
     11      -6.1636      1.00000
     12      -6.1596      1.00000
     13      -6.0428      1.00000
     14      -5.7664      1.00000
     15      -5.7304      1.00000
     16      -5.7164      1.00000
     17      -5.6630      1.00000
     18      -5.5444      1.00000
     19      -5.5130      1.00000
     20      -5.3771      1.00000
     21      -4.2048      1.00000
     22      -3.9890      1.00000
     23      -3.9563      1.00000
     24      -3.7856      1.00000
     25      -3.7688      1.00000
     26      -3.7392      1.00000
     27      -3.5805      1.00000
     28      -3.4491      1.00000
     29      -3.4473      1.00000
     30      -3.1378      1.00000
     31      -3.1269      1.00000
     32      -3.0200      1.00000
     33      -3.0151      1.00000
     34      -2.9396      1.00000
     35      -2.7161      1.00000
     36      -2.6937      1.00000
     37      -2.6523      1.00000
     38      -2.5008      1.00000
     39      -2.2075      1.00000
     40      -2.0813      1.00000
     41      -1.9716      1.00000
     42      -1.4827      1.00000
     43      -1.3259      1.00000
     44      -1.2403      1.00000
     45      -1.2375      1.00000
     46      -1.1969      1.00000
     47      -1.1912      1.00000
     48      -1.1595      1.00000
     49      -0.9927      1.00000
     50      -0.8414      1.00000
     51      -0.6027      1.00000
     52      -0.5275      1.00000
     53      -0.3815      1.00000
     54      -0.1919      1.00000
     55      -0.1656      1.00000
     56      -0.0815      1.00000
     57      -0.0170      1.00000
     58      -0.0122      1.00000
     59       0.0526      1.00000
     60       0.0864      1.00000
     61       0.2278      0.72872
     62       0.2494      0.49868
     63       0.2593      0.38915
     64       0.4260      0.00000
     65       0.4347      0.00000
     66       0.5177      0.00000
     67       0.5741      0.00000
     68       0.5761      0.00000
     69       0.5788      0.00000
     70       0.6407      0.00000
     71       1.1666      0.00000
     72       1.2506      0.00000
     73       1.3699      0.00000
     74       1.6590      0.00000
     75       2.7558      0.00000
     76       2.8921      0.00000
     77       2.9466      0.00000
     78       2.9793      0.00000
     79       2.9864      0.00000
     80       3.0241      0.00000
     81       4.5753      0.00000
     82       5.5044      0.00000
     83       5.8571      0.00000
     84       5.9849      0.00000
     85       6.0619      0.00000
     86       6.1510      0.00000
     87       6.2350      0.00000
     88       6.3098      0.00000
     89       6.4821      0.00000
     90       6.6030      0.00000
     91       7.0014      0.00000
     92       7.0686      0.00000
     93       7.8285      0.00000
     94       7.9606      0.00000
     95       8.6905      0.00000
     96       9.3250      0.00000
     97       9.6725      0.00000
     98       9.9443      0.00000
     99      10.0941      0.00000
    100      10.5127      0.00000
    101      10.7895      0.00000
    102      10.9067      0.00000
    103      11.0175      0.00000
    104      11.2483      0.00000
    105      11.3132      0.00000
    106      11.3196      0.00000
    107      11.3817      0.00000
    108      11.6892      0.00000
    109      11.7889      0.00000
    110      11.9597      0.00000
    111      12.1542      0.00000
    112      12.2109      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.0708      1.00000
      2     -16.1733      1.00000
      3      -8.2366      1.00000
      4      -7.1787      1.00000
      5      -7.1274      1.00000
      6      -6.2508      1.00000
      7      -5.9083      1.00000
      8      -5.8091      1.00000
      9      -5.6809      1.00000
     10      -5.5235      1.00000
     11      -5.4407      1.00000
     12      -5.3216      1.00000
     13      -5.2896      1.00000
     14      -5.1459      1.00000
     15      -5.0962      1.00000
     16      -4.8439      1.00000
     17      -4.8210      1.00000
     18      -4.6020      1.00000
     19      -4.5287      1.00000
     20      -4.4307      1.00000
     21      -4.4032      1.00000
     22      -4.0957      1.00000
     23      -4.0615      1.00000
     24      -3.9998      1.00000
     25      -3.9628      1.00000
     26      -3.8822      1.00000
     27      -3.8333      1.00000
     28      -3.6015      1.00000
     29      -3.5211      1.00000
     30      -3.4031      1.00000
     31      -3.2567      1.00000
     32      -3.1967      1.00000
     33      -3.1584      1.00000
     34      -3.1014      1.00000
     35      -3.0102      1.00000
     36      -2.9325      1.00000
     37      -2.8694      1.00000
     38      -2.8374      1.00000
     39      -2.7699      1.00000
     40      -2.7363      1.00000
     41      -2.7104      1.00000
     42      -2.6045      1.00000
     43      -2.4681      1.00000
     44      -2.4269      1.00000
     45      -2.3525      1.00000
     46      -2.0577      1.00000
     47      -1.9781      1.00000
     48      -1.9656      1.00000
     49      -1.8757      1.00000
     50      -1.6921      1.00000
     51      -1.6616      1.00000
     52      -1.5603      1.00000
     53      -1.5534      1.00000
     54      -1.4487      1.00000
     55      -1.4023      1.00000
     56      -1.2848      1.00000
     57      -1.2646      1.00000
     58      -1.1353      1.00000
     59      -0.9664      1.00000
     60      -0.8278      1.00000
     61      -0.7253      1.00000
     62      -0.6511      1.00000
     63      -0.5891      1.00000
     64      -0.4190      1.00000
     65      -0.2986      1.00000
     66      -0.0324      1.00000
     67      -0.0002      1.00000
     68       0.1431      0.99867
     69       0.2266      0.74002
     70       0.2960      0.09328
     71       0.6854      0.00000
     72       1.6323      0.00000
     73       2.1890      0.00000
     74       2.2554      0.00000
     75       2.2928      0.00000
     76       3.0739      0.00000
     77       3.1577      0.00000
     78       4.4850      0.00000
     79       4.8521      0.00000
     80       4.9858      0.00000
     81       5.0751      0.00000
     82       5.7642      0.00000
     83       6.2494      0.00000
     84       7.0294      0.00000
     85       7.4090      0.00000
     86       7.5628      0.00000
     87       7.6213      0.00000
     88       7.6390      0.00000
     89       7.6914      0.00000
     90       8.1080      0.00000
     91       8.1662      0.00000
     92       8.1837      0.00000
     93       8.3512      0.00000
     94       8.8797      0.00000
     95       9.0582      0.00000
     96       9.5703      0.00000
     97       9.6416      0.00000
     98       9.6805      0.00000
     99       9.7752      0.00000
    100       9.9935      0.00000
    101      10.0943      0.00000
    102      10.1738      0.00000
    103      10.5518      0.00000
    104      10.7642      0.00000
    105      10.9153      0.00000
    106      11.1485      0.00000
    107      11.6222      0.00000
    108      11.6611      0.00000
    109      11.8813      0.00000
    110      12.2365      0.00000
    111      12.4741      0.00000
    112      12.6079      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.0701      1.00000
      2     -16.1795      1.00000
      3      -8.2140      1.00000
      4      -7.1650      1.00000
      5      -7.1257      1.00000
      6      -6.2056      1.00000
      7      -5.9152      1.00000
      8      -5.8535      1.00000
      9      -5.5999      1.00000
     10      -5.4899      1.00000
     11      -5.4323      1.00000
     12      -5.3180      1.00000
     13      -5.3163      1.00000
     14      -5.1555      1.00000
     15      -5.1125      1.00000
     16      -4.8427      1.00000
     17      -4.8216      1.00000
     18      -4.5863      1.00000
     19      -4.5316      1.00000
     20      -4.4387      1.00000
     21      -4.4128      1.00000
     22      -4.1188      1.00000
     23      -4.0412      1.00000
     24      -4.0081      1.00000
     25      -3.9537      1.00000
     26      -3.9301      1.00000
     27      -3.8367      1.00000
     28      -3.6457      1.00000
     29      -3.5205      1.00000
     30      -3.4340      1.00000
     31      -3.2737      1.00000
     32      -3.2076      1.00000
     33      -3.1905      1.00000
     34      -3.1337      1.00000
     35      -3.0203      1.00000
     36      -2.8748      1.00000
     37      -2.8407      1.00000
     38      -2.7926      1.00000
     39      -2.7665      1.00000
     40      -2.7441      1.00000
     41      -2.7187      1.00000
     42      -2.5917      1.00000
     43      -2.4945      1.00000
     44      -2.4167      1.00000
     45      -2.3312      1.00000
     46      -1.9983      1.00000
     47      -1.9776      1.00000
     48      -1.9247      1.00000
     49      -1.8142      1.00000
     50      -1.7624      1.00000
     51      -1.6465      1.00000
     52      -1.5610      1.00000
     53      -1.5409      1.00000
     54      -1.4579      1.00000
     55      -1.4348      1.00000
     56      -1.3841      1.00000
     57      -1.2774      1.00000
     58      -1.1418      1.00000
     59      -1.0996      1.00000
     60      -0.7109      1.00000
     61      -0.6976      1.00000
     62      -0.6469      1.00000
     63      -0.5921      1.00000
     64      -0.4608      1.00000
     65      -0.2819      1.00000
     66      -0.0470      1.00000
     67       0.0134      1.00000
     68       0.1205      0.99987
     69       0.2012      0.91345
     70       0.3171      0.02761
     71       0.6551      0.00000
     72       1.6630      0.00000
     73       2.2282      0.00000
     74       2.2767      0.00000
     75       2.3048      0.00000
     76       3.1167      0.00000
     77       3.1542      0.00000
     78       4.3050      0.00000
     79       4.7798      0.00000
     80       4.9251      0.00000
     81       5.1127      0.00000
     82       5.7968      0.00000
     83       6.3821      0.00000
     84       6.8467      0.00000
     85       7.4254      0.00000
     86       7.5839      0.00000
     87       7.6524      0.00000
     88       7.6758      0.00000
     89       7.6982      0.00000
     90       7.9777      0.00000
     91       8.1440      0.00000
     92       8.2104      0.00000
     93       8.4902      0.00000
     94       8.8110      0.00000
     95       9.1468      0.00000
     96       9.5310      0.00000
     97       9.6304      0.00000
     98       9.6766      0.00000
     99       9.7555      0.00000
    100       9.9774      0.00000
    101      10.0854      0.00000
    102      10.3143      0.00000
    103      10.5338      0.00000
    104      10.7762      0.00000
    105      10.9776      0.00000
    106      11.2715      0.00000
    107      11.4935      0.00000
    108      11.7844      0.00000
    109      11.9208      0.00000
    110      12.2741      0.00000
    111      12.5551      0.00000
    112      12.6476      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.0705      1.00000
      2     -16.1759      1.00000
      3      -8.2288      1.00000
      4      -7.1601      1.00000
      5      -7.1322      1.00000
      6      -6.2171      1.00000
      7      -5.8965      1.00000
      8      -5.8577      1.00000
      9      -5.6573      1.00000
     10      -5.4994      1.00000
     11      -5.4148      1.00000
     12      -5.3171      1.00000
     13      -5.2885      1.00000
     14      -5.1341      1.00000
     15      -5.0996      1.00000
     16      -4.8433      1.00000
     17      -4.8200      1.00000
     18      -4.6079      1.00000
     19      -4.5380      1.00000
     20      -4.4431      1.00000
     21      -4.4053      1.00000
     22      -4.0897      1.00000
     23      -4.0654      1.00000
     24      -4.0025      1.00000
     25      -3.9588      1.00000
     26      -3.9112      1.00000
     27      -3.8499      1.00000
     28      -3.6173      1.00000
     29      -3.5319      1.00000
     30      -3.4169      1.00000
     31      -3.2735      1.00000
     32      -3.2026      1.00000
     33      -3.1780      1.00000
     34      -3.1240      1.00000
     35      -3.0126      1.00000
     36      -2.8731      1.00000
     37      -2.8506      1.00000
     38      -2.8324      1.00000
     39      -2.7686      1.00000
     40      -2.7511      1.00000
     41      -2.7241      1.00000
     42      -2.5950      1.00000
     43      -2.4862      1.00000
     44      -2.4251      1.00000
     45      -2.3329      1.00000
     46      -2.0479      1.00000
     47      -1.9767      1.00000
     48      -1.9625      1.00000
     49      -1.8364      1.00000
     50      -1.6863      1.00000
     51      -1.6305      1.00000
     52      -1.5785      1.00000
     53      -1.5520      1.00000
     54      -1.4494      1.00000
     55      -1.4128      1.00000
     56      -1.3856      1.00000
     57      -1.2730      1.00000
     58      -1.1446      1.00000
     59      -1.0794      1.00000
     60      -0.7413      1.00000
     61      -0.6917      1.00000
     62      -0.6331      1.00000
     63      -0.5858      1.00000
     64      -0.4277      1.00000
     65      -0.3245      1.00000
     66      -0.0342      1.00000
     67       0.0184      1.00000
     68       0.1304      0.99962
     69       0.2175      0.81612
     70       0.3120      0.03812
     71       0.6380      0.00000
     72       1.7067      0.00000
     73       2.1842      0.00000
     74       2.2475      0.00000
     75       2.3003      0.00000
     76       3.1001      0.00000
     77       3.1640      0.00000
     78       4.4618      0.00000
     79       4.6729      0.00000
     80       4.9402      0.00000
     81       5.1526      0.00000
     82       5.6535      0.00000
     83       6.3282      0.00000
     84       6.9616      0.00000
     85       7.4858      0.00000
     86       7.5343      0.00000
     87       7.6111      0.00000
     88       7.6552      0.00000
     89       7.7112      0.00000
     90       8.0533      0.00000
     91       8.1716      0.00000
     92       8.2007      0.00000
     93       8.5358      0.00000
     94       8.9223      0.00000
     95       9.0992      0.00000
     96       9.5075      0.00000
     97       9.6416      0.00000
     98       9.7723      0.00000
     99       9.8222      0.00000
    100       9.9979      0.00000
    101      10.0470      0.00000
    102      10.3409      0.00000
    103      10.5227      0.00000
    104      10.8172      0.00000
    105      11.0676      0.00000
    106      11.2969      0.00000
    107      11.5321      0.00000
    108      11.6500      0.00000
    109      11.7269      0.00000
    110      12.2349      0.00000
    111      12.5137      0.00000
    112      12.6056      0.00000
 Fermi energy:         0.2493313030

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.0647      1.00000
      2     -16.1593      1.00000
      3      -8.9905      1.00000
      4      -8.2046      1.00000
      5      -7.3620      1.00000
      6      -6.8410      1.00000
      7      -6.3703      1.00000
      8      -6.3120      1.00000
      9      -6.2980      1.00000
     10      -6.2077      1.00000
     11      -6.1317      1.00000
     12      -6.1267      1.00000
     13      -6.0193      1.00000
     14      -5.7427      1.00000
     15      -5.7115      1.00000
     16      -5.6881      1.00000
     17      -5.6453      1.00000
     18      -5.4875      1.00000
     19      -5.4573      1.00000
     20      -5.3392      1.00000
     21      -4.1872      1.00000
     22      -3.9668      1.00000
     23      -3.9337      1.00000
     24      -3.7226      1.00000
     25      -3.7076      1.00000
     26      -3.6739      1.00000
     27      -3.4944      1.00000
     28      -3.3317      1.00000
     29      -3.3279      1.00000
     30      -3.0909      1.00000
     31      -3.0753      1.00000
     32      -2.9893      1.00000
     33      -2.9874      1.00000
     34      -2.8980      1.00000
     35      -2.6530      1.00000
     36      -2.6243      1.00000
     37      -2.5999      1.00000
     38      -2.4699      1.00000
     39      -2.1787      1.00000
     40      -2.0564      1.00000
     41      -1.9429      1.00000
     42      -1.4479      1.00000
     43      -1.2491      1.00000
     44      -1.1962      1.00000
     45      -1.1698      1.00000
     46      -1.1482      1.00000
     47      -1.1287      1.00000
     48      -1.1156      1.00000
     49      -0.9191      1.00000
     50      -0.8023      1.00000
     51      -0.5691      1.00000
     52      -0.5024      1.00000
     53      -0.3433      1.00000
     54      -0.1236      1.00000
     55      -0.1010      1.00000
     56      -0.0296      1.00000
     57       0.0316      1.00000
     58       0.0363      1.00000
     59       0.1136      0.99994
     60       0.1519      0.99708
     61       0.3762      0.00017
     62       0.3822      0.00009
     63       0.3923      0.00003
     64       0.4673      0.00000
     65       0.4688      0.00000
     66       0.5688      0.00000
     67       0.6138      0.00000
     68       0.6534      0.00000
     69       0.6589      0.00000
     70       0.6673      0.00000
     71       1.1829      0.00000
     72       1.2570      0.00000
     73       1.3785      0.00000
     74       1.6744      0.00000
     75       2.7918      0.00000
     76       2.9370      0.00000
     77       2.9975      0.00000
     78       3.0127      0.00000
     79       3.0193      0.00000
     80       3.0740      0.00000
     81       4.5805      0.00000
     82       5.5108      0.00000
     83       5.8633      0.00000
     84       6.0018      0.00000
     85       6.0908      0.00000
     86       6.2100      0.00000
     87       6.2659      0.00000
     88       6.3357      0.00000
     89       6.4959      0.00000
     90       6.6508      0.00000
     91       7.0428      0.00000
     92       7.1171      0.00000
     93       7.8455      0.00000
     94       7.9809      0.00000
     95       8.7104      0.00000
     96       9.3344      0.00000
     97       9.6849      0.00000
     98       9.9557      0.00000
     99      10.1111      0.00000
    100      10.5237      0.00000
    101      10.8046      0.00000
    102      10.9210      0.00000
    103      11.0292      0.00000
    104      11.2615      0.00000
    105      11.3216      0.00000
    106      11.3260      0.00000
    107      11.3885      0.00000
    108      11.6951      0.00000
    109      11.7935      0.00000
    110      11.9608      0.00000
    111      12.1609      0.00000
    112      12.2104      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.0639      1.00000
      2     -16.1620      1.00000
      3      -8.2311      1.00000
      4      -7.1590      1.00000
      5      -7.1055      1.00000
      6      -6.2404      1.00000
      7      -5.8902      1.00000
      8      -5.7873      1.00000
      9      -5.6577      1.00000
     10      -5.4712      1.00000
     11      -5.3852      1.00000
     12      -5.2771      1.00000
     13      -5.2520      1.00000
     14      -5.0996      1.00000
     15      -5.0521      1.00000
     16      -4.7591      1.00000
     17      -4.7225      1.00000
     18      -4.5435      1.00000
     19      -4.4864      1.00000
     20      -4.3980      1.00000
     21      -4.3658      1.00000
     22      -4.0650      1.00000
     23      -3.9908      1.00000
     24      -3.9363      1.00000
     25      -3.9096      1.00000
     26      -3.8257      1.00000
     27      -3.7700      1.00000
     28      -3.5561      1.00000
     29      -3.4671      1.00000
     30      -3.3732      1.00000
     31      -3.2195      1.00000
     32      -3.1485      1.00000
     33      -3.1319      1.00000
     34      -3.0574      1.00000
     35      -2.9842      1.00000
     36      -2.8928      1.00000
     37      -2.8290      1.00000
     38      -2.8067      1.00000
     39      -2.7327      1.00000
     40      -2.6997      1.00000
     41      -2.6821      1.00000
     42      -2.5566      1.00000
     43      -2.4228      1.00000
     44      -2.3591      1.00000
     45      -2.2739      1.00000
     46      -2.0077      1.00000
     47      -1.8851      1.00000
     48      -1.8581      1.00000
     49      -1.8313      1.00000
     50      -1.6461      1.00000
     51      -1.6276      1.00000
     52      -1.5319      1.00000
     53      -1.4928      1.00000
     54      -1.4133      1.00000
     55      -1.3484      1.00000
     56      -1.2414      1.00000
     57      -1.2252      1.00000
     58      -1.0770      1.00000
     59      -0.9037      1.00000
     60      -0.7798      1.00000
     61      -0.6654      1.00000
     62      -0.6037      1.00000
     63      -0.5069      1.00000
     64      -0.3665      1.00000
     65      -0.2419      1.00000
     66       0.0208      1.00000
     67       0.0583      1.00000
     68       0.2139      0.84161
     69       0.3489      0.00244
     70       0.3869      0.00005
     71       0.7324      0.00000
     72       1.6819      0.00000
     73       2.2413      0.00000
     74       2.3286      0.00000
     75       2.3544      0.00000
     76       3.0957      0.00000
     77       3.1941      0.00000
     78       4.5057      0.00000
     79       4.8772      0.00000
     80       5.0202      0.00000
     81       5.1009      0.00000
     82       5.7930      0.00000
     83       6.2579      0.00000
     84       7.0339      0.00000
     85       7.4165      0.00000
     86       7.5937      0.00000
     87       7.6351      0.00000
     88       7.6563      0.00000
     89       7.7096      0.00000
     90       8.1184      0.00000
     91       8.1741      0.00000
     92       8.2043      0.00000
     93       8.3733      0.00000
     94       8.9061      0.00000
     95       9.0724      0.00000
     96       9.5796      0.00000
     97       9.6510      0.00000
     98       9.6916      0.00000
     99       9.7928      0.00000
    100      10.0029      0.00000
    101      10.1010      0.00000
    102      10.1841      0.00000
    103      10.5618      0.00000
    104      10.7770      0.00000
    105      10.9140      0.00000
    106      11.1484      0.00000
    107      11.6334      0.00000
    108      11.6708      0.00000
    109      11.8900      0.00000
    110      12.2508      0.00000
    111      12.4897      0.00000
    112      12.6163      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.0633      1.00000
      2     -16.1683      1.00000
      3      -8.2086      1.00000
      4      -7.1461      1.00000
      5      -7.1041      1.00000
      6      -6.1949      1.00000
      7      -5.8958      1.00000
      8      -5.8358      1.00000
      9      -5.5742      1.00000
     10      -5.4458      1.00000
     11      -5.3715      1.00000
     12      -5.2829      1.00000
     13      -5.2715      1.00000
     14      -5.1130      1.00000
     15      -5.0670      1.00000
     16      -4.7559      1.00000
     17      -4.7174      1.00000
     18      -4.5318      1.00000
     19      -4.4862      1.00000
     20      -4.4029      1.00000
     21      -4.3748      1.00000
     22      -4.0927      1.00000
     23      -3.9768      1.00000
     24      -3.9382      1.00000
     25      -3.9093      1.00000
     26      -3.8688      1.00000
     27      -3.7699      1.00000
     28      -3.6024      1.00000
     29      -3.4735      1.00000
     30      -3.3876      1.00000
     31      -3.2488      1.00000
     32      -3.1747      1.00000
     33      -3.1404      1.00000
     34      -3.0811      1.00000
     35      -2.9916      1.00000
     36      -2.8323      1.00000
     37      -2.8054      1.00000
     38      -2.7582      1.00000
     39      -2.7322      1.00000
     40      -2.7134      1.00000
     41      -2.6841      1.00000
     42      -2.5489      1.00000
     43      -2.4519      1.00000
     44      -2.3511      1.00000
     45      -2.2560      1.00000
     46      -1.9165      1.00000
     47      -1.8713      1.00000
     48      -1.8457      1.00000
     49      -1.7822      1.00000
     50      -1.7232      1.00000
     51      -1.5931      1.00000
     52      -1.5383      1.00000
     53      -1.4811      1.00000
     54      -1.4185      1.00000
     55      -1.4003      1.00000
     56      -1.3348      1.00000
     57      -1.2287      1.00000
     58      -1.0866      1.00000
     59      -1.0419      1.00000
     60      -0.6540      1.00000
     61      -0.6142      1.00000
     62      -0.5968      1.00000
     63      -0.5443      1.00000
     64      -0.4046      1.00000
     65      -0.2220      1.00000
     66       0.0001      1.00000
     67       0.0759      1.00000
     68       0.1874      0.95998
     69       0.3226      0.01917
     70       0.4017      0.00001
     71       0.7139      0.00000
     72       1.7130      0.00000
     73       2.2830      0.00000
     74       2.3450      0.00000
     75       2.3624      0.00000
     76       3.1454      0.00000
     77       3.1823      0.00000
     78       4.3198      0.00000
     79       4.8057      0.00000
     80       4.9612      0.00000
     81       5.1428      0.00000
     82       5.8216      0.00000
     83       6.3939      0.00000
     84       6.8518      0.00000
     85       7.4336      0.00000
     86       7.5905      0.00000
     87       7.6716      0.00000
     88       7.6972      0.00000
     89       7.7300      0.00000
     90       7.9815      0.00000
     91       8.1659      0.00000
     92       8.2289      0.00000
     93       8.5119      0.00000
     94       8.8351      0.00000
     95       9.1599      0.00000
     96       9.5386      0.00000
     97       9.6422      0.00000
     98       9.6911      0.00000
     99       9.7703      0.00000
    100       9.9833      0.00000
    101      10.0973      0.00000
    102      10.3194      0.00000
    103      10.5403      0.00000
    104      10.7892      0.00000
    105      10.9790      0.00000
    106      11.2724      0.00000
    107      11.5018      0.00000
    108      11.7961      0.00000
    109      11.9323      0.00000
    110      12.2886      0.00000
    111      12.5612      0.00000
    112      12.6574      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.0636      1.00000
      2     -16.1647      1.00000
      3      -8.2234      1.00000
      4      -7.1399      1.00000
      5      -7.1111      1.00000
      6      -6.2066      1.00000
      7      -5.8807      1.00000
      8      -5.8327      1.00000
      9      -5.6350      1.00000
     10      -5.4455      1.00000
     11      -5.3627      1.00000
     12      -5.2721      1.00000
     13      -5.2520      1.00000
     14      -5.0898      1.00000
     15      -5.0564      1.00000
     16      -4.7574      1.00000
     17      -4.7195      1.00000
     18      -4.5492      1.00000
     19      -4.4972      1.00000
     20      -4.4090      1.00000
     21      -4.3679      1.00000
     22      -4.0602      1.00000
     23      -3.9954      1.00000
     24      -3.9305      1.00000
     25      -3.9183      1.00000
     26      -3.8530      1.00000
     27      -3.7837      1.00000
     28      -3.5762      1.00000
     29      -3.4802      1.00000
     30      -3.3732      1.00000
     31      -3.2451      1.00000
     32      -3.1680      1.00000
     33      -3.1343      1.00000
     34      -3.0713      1.00000
     35      -2.9855      1.00000
     36      -2.8321      1.00000
     37      -2.8162      1.00000
     38      -2.8014      1.00000
     39      -2.7318      1.00000
     40      -2.7164      1.00000
     41      -2.6914      1.00000
     42      -2.5497      1.00000
     43      -2.4429      1.00000
     44      -2.3570      1.00000
     45      -2.2587      1.00000
     46      -1.9940      1.00000
     47      -1.8817      1.00000
     48      -1.8497      1.00000
     49      -1.8029      1.00000
     50      -1.6405      1.00000
     51      -1.5864      1.00000
     52      -1.5268      1.00000
     53      -1.5135      1.00000
     54      -1.4147      1.00000
     55      -1.3584      1.00000
     56      -1.3533      1.00000
     57      -1.2230      1.00000
     58      -1.0877      1.00000
     59      -1.0231      1.00000
     60      -0.6831      1.00000
     61      -0.6302      1.00000
     62      -0.5792      1.00000
     63      -0.5265      1.00000
     64      -0.3660      1.00000
     65      -0.2640      1.00000
     66       0.0160      1.00000
     67       0.0780      1.00000
     68       0.1974      0.92908
     69       0.3361      0.00704
     70       0.4015      0.00001
     71       0.6905      0.00000
     72       1.7573      0.00000
     73       2.2264      0.00000
     74       2.3277      0.00000
     75       2.3606      0.00000
     76       3.1257      0.00000
     77       3.1951      0.00000
     78       4.4809      0.00000
     79       4.6980      0.00000
     80       4.9708      0.00000
     81       5.1778      0.00000
     82       5.6849      0.00000
     83       6.3416      0.00000
     84       6.9668      0.00000
     85       7.4938      0.00000
     86       7.5415      0.00000
     87       7.6402      0.00000
     88       7.6753      0.00000
     89       7.7323      0.00000
     90       8.0567      0.00000
     91       8.1912      0.00000
     92       8.2233      0.00000
     93       8.5590      0.00000
     94       8.9467      0.00000
     95       9.1060      0.00000
     96       9.5219      0.00000
     97       9.6579      0.00000
     98       9.7807      0.00000
     99       9.8339      0.00000
    100      10.0126      0.00000
    101      10.0535      0.00000
    102      10.3422      0.00000
    103      10.5321      0.00000
    104      10.8294      0.00000
    105      11.0687      0.00000
    106      11.2985      0.00000
    107      11.5383      0.00000
    108      11.6609      0.00000
    109      11.7379      0.00000
    110      12.2501      0.00000
    111      12.5273      0.00000
    112      12.6126      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
 -6.620   0.004  -0.002  -0.007  -0.001  -6.719   0.003  -0.002
  0.004  -6.441   0.003  -0.003  -0.012   0.003  -6.546   0.003
 -0.002   0.003  -6.426   0.005  -0.002  -0.002   0.003  -6.531
 -0.007  -0.003   0.005  -6.443   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.618  -0.001  -0.012  -0.002
 -6.719   0.003  -0.002  -0.007  -0.001  -6.802   0.003  -0.002
  0.003  -6.546   0.003  -0.003  -0.012   0.003  -6.633   0.003
 -0.002   0.003  -6.531   0.005  -0.002  -0.002   0.003  -6.620
 -0.007  -0.003   0.005  -6.547   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.717  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.003  -0.086
 -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   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.600   0.004   0.003  -0.006   0.001  -6.700   0.004   0.003
  0.004  -6.427   0.004  -0.001  -0.011   0.004  -6.531   0.003
  0.003   0.004  -6.404   0.005   0.001   0.003   0.003  -6.509
 -0.006  -0.001   0.005  -6.426   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.601   0.001  -0.011   0.001
 -6.700   0.004   0.003  -0.006   0.001  -6.783   0.004   0.003
  0.004  -6.531   0.003  -0.001  -0.011   0.004  -6.619   0.003
  0.003   0.003  -6.509   0.005   0.001   0.003   0.003  -6.599
 -0.006  -0.001   0.005  -6.531   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.701   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.058
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -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   0.006   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
  2.541   0.008  -0.044  -0.187  -0.004  -1.707  -0.006   0.029   0.010   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.616   0.078  -0.072  -0.202  -0.004  -2.681  -0.050   0.048   0.032   0.030  -0.011  -0.278  -0.006  -0.001   0.021
 -0.044   0.078   4.488   0.112  -0.027   0.031  -0.051  -2.937  -0.073   0.018   1.051  -0.175  -0.002  -0.375  -0.002   0.000
 -0.187  -0.072   0.112   4.570   0.004   0.024   0.048  -0.071  -2.650  -0.001   0.040  -0.018  -0.001  -0.005  -0.278  -0.000
 -0.004  -0.202  -0.027   0.004   2.546   0.003   0.020   0.017  -0.003  -1.710  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.707  -0.004   0.031   0.024   0.003   2.464   0.003  -0.021   0.106  -0.002   0.002   0.001  -0.000  -0.002   0.055   0.000
 -0.006  -2.681  -0.051   0.048   0.020   0.003   2.631   0.033  -0.034   0.099  -0.016   0.004   0.265   0.004   0.001  -0.019
  0.029  -0.050  -2.937  -0.071   0.017  -0.021   0.033   3.165   0.047  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.010   0.048  -0.073  -2.650  -0.003   0.106  -0.034   0.047   2.610   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.032   0.018  -0.001  -1.710  -0.002   0.099  -0.012   0.001   2.466   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.030   1.051   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.000   0.265   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.375  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.278   0.001   0.055   0.001   0.001   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   0.000  -0.000   0.003   0.000  -0.019  -0.000   0.000  -0.003   0.000  -0.000  -0.014  -0.000   0.000   0.001
 -0.000   0.000   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.022   0.139   0.026   0.058  -0.116  -0.014  -0.085  -0.015  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.022   0.067   0.012   0.032   0.014  -0.015  -0.037  -0.007  -0.020  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.139   0.012   0.190   0.005   0.089  -0.094  -0.007  -0.110  -0.003  -0.060   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.032   0.005   0.086   0.008  -0.017  -0.020  -0.003  -0.049  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.058   0.014   0.089   0.008   0.119  -0.040  -0.008  -0.055  -0.005  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.015  -0.094  -0.017  -0.040   0.067   0.009   0.056   0.009   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.014  -0.037  -0.007  -0.020  -0.008   0.009   0.016   0.004   0.013   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.085  -0.007  -0.110  -0.003  -0.055   0.056   0.004   0.058   0.002   0.036  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.020  -0.003  -0.049  -0.005   0.009   0.013   0.002   0.024   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.060  -0.005  -0.072   0.026   0.005   0.036   0.003   0.038  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.020  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   0.001  -0.003   0.002   0.000   0.003  -0.001   0.002  -0.001   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)        -0.163        -0.065
    CHARGE:  cpu time      0.3817: real time      0.3818
    FORLOC:  cpu time      0.0140: real time      0.0140
    FORNL :  cpu time      1.8923: real time      1.8933
    STRESS:  cpu time      3.1562: real time      3.1568
    FORCOR:  cpu time      0.0471: real time      0.0472
    FORHAR:  cpu time      0.0091: real time      0.0091
    MIXING:  cpu time      0.1120: real time      0.1120
    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   289.56963   289.56963   289.56963
  Ewald   35306.18045 35303.64641-42088.41467   129.65901   105.44188   100.64576
  Hartree 37499.54094 37518.95142-36579.98212    76.67494    54.20772    47.80396
  E(xc)    -592.05852  -592.19189  -598.15668     0.18373     0.21470     0.21777
  Local  -75124.69017-75148.11008 76224.50250  -192.36986  -147.75527  -135.69269
  n-local    -3.34580    -2.04722    -3.75799     3.80749     1.32450     1.32031
  augment   629.38675   629.11202   672.94925    -2.48664    -1.15305    -1.51245
  Kinetic  1975.66337  1981.42283  2093.34448   -15.45989   -12.10486   -12.75617
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.75336   -19.64686    10.05440     0.00878     0.17561     0.02648
  in kB     -57.93025   -57.61794    29.48632     0.02574     0.51502     0.07766
  external pressure =      -28.69 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
 -----------------------------------------------------------------------------------------------
   0.124E+00 0.356E-01 0.192E+04   -.140E+00 -.469E-01 -.192E+04   0.967E-02 0.586E-02 -.120E+01   0.454E-06 0.409E-05 0.360E-03
   -.657E-01 0.812E-01 0.192E+04   0.138E+00 -.883E-01 -.192E+04   -.573E-01 0.484E-02 -.110E+01   -.241E-06 0.586E-05 0.357E-03
   0.753E-01 -.109E+00 0.192E+04   -.372E-01 0.148E+00 -.192E+04   -.175E-01 -.315E-01 -.128E+01   0.161E-05 -.523E-05 0.357E-03
   -.646E-02 0.314E-02 0.192E+04   0.343E-01 -.126E-01 -.192E+04   -.392E-01 0.137E-02 -.207E+01   -.161E-05 -.469E-05 0.358E-03
   0.478E+00 0.244E+01 0.216E+03   -.486E+00 -.274E+01 -.215E+03   0.218E-01 0.265E+00 0.101E+01   -.658E-05 0.776E-05 0.670E-03
   0.482E+00 -.933E+00 0.216E+03   -.435E+00 0.906E+00 -.216E+03   -.595E-01 0.526E-01 0.105E+01   0.655E-05 -.735E-06 0.677E-03
   -.256E+01 -.721E+00 0.214E+03   0.286E+01 0.934E+00 -.214E+03   -.254E+00 -.241E+00 0.100E+01   -.721E-05 0.443E-06 0.672E-03
   0.338E+01 -.754E+00 0.216E+03   -.359E+01 0.889E+00 -.215E+03   0.151E+00 -.108E+00 0.100E+01   0.740E-05 -.717E-05 0.676E-03
   0.152E+02 0.128E+02 -.133E+04   -.151E+02 -.127E+02 0.134E+04   -.309E-01 -.624E-01 -.108E+01   -.374E-05 -.164E-05 0.353E-03
   -.130E+02 0.439E+01 -.145E+04   0.129E+02 -.446E+01 0.145E+04   0.772E-01 0.797E-01 0.342E+00   0.402E-05 0.504E-06 0.354E-03
   -.797E+01 -.173E+02 -.145E+04   0.791E+01 0.175E+02 0.145E+04   0.585E-01 -.169E+00 0.114E+01   0.293E-06 0.206E-05 0.353E-03
   0.593E+01 -.811E+00 -.146E+04   -.589E+01 0.822E+00 0.146E+04   -.426E-01 -.672E-02 0.763E+00   -.822E-06 -.190E-05 0.354E-03
   0.123E+03 0.149E+03 -.127E+04   -.146E+03 -.178E+03 0.128E+04   0.237E+02 0.290E+02 -.619E+01   0.106E-04 0.181E-04 -.386E-04
   -.721E+02 -.164E+03 -.135E+04   0.558E+02 0.205E+03 0.136E+04   0.169E+02 -.414E+02 -.159E+02   -.129E-04 -.233E-04 -.103E-03
   -.860E+02 0.255E+02 -.218E+03   0.925E+02 -.283E+02 0.218E+03   -.706E+01 0.308E+01 -.262E+00   -.707E-05 0.205E-05 -.164E-04
 -----------------------------------------------------------------------------------------------
   -.334E+02 0.953E+01 0.228E+02   0.000E+00 -.284E-13 -.398E-12   0.334E+02 -.953E+01 -.228E+02   -.923E-05 -.384E-05 0.538E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.005649     -0.005375     -1.023289
      4.15779      0.80017      8.00000         0.015036     -0.002284     -0.938575
      2.77186      3.20067      8.00000         0.020691      0.007313     -1.060848
      5.54372      3.20067      8.00000        -0.011286     -0.008129     -1.478597
      5.54372      1.60033     10.26321         0.013451     -0.040299      1.197513
      2.77186      1.60033     10.26321        -0.012124      0.025654      1.007952
      6.92965      4.00083     10.26321         0.043580     -0.028442      1.176488
      4.15779      4.00083     10.26321        -0.058532      0.026194      1.116758
      5.49663      0.00501     12.75446        -0.000829      0.005545     -0.020742
      5.49948      4.80010     12.66157        -0.002762      0.004220      0.005040
      6.88143      2.40146     12.67682        -0.001537      0.004915     -0.002652
      4.11424      2.40399     12.66516        -0.001670      0.004676      0.000487
      8.24364      4.71278     14.77660        -0.140469     -0.120014     -0.061553
      0.70039      0.92010     15.39450         0.618072     -0.143050      0.080373
      1.61167      0.50627     15.41902        -0.475972      0.269078      0.001645
 -----------------------------------------------------------------------------------
    total drift:                               -0.000481      0.000205     -0.000466


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73357146 eV

  energy  without entropy=      -84.70944863  energy(sigma->0) =      -84.72151005
 d Force = 0.7470732E-03[-0.185E-01, 0.200E-01]  d Energy = 0.2633723E-03 0.484E-03
 d Force =-0.1613880E+01[-0.168E+01,-0.155E+01]  d Ewald  =-0.1615214E+01 0.133E-02
 


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


    POTLOK:  cpu time      2.3230: real time      2.3236


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


 Finite differences progress:
  Degree of freedom:   4/  9
  Displacement:        2/  2
  Total:               8/ 18
      MLFF:  cpu time      0.0007: real time      0.0017
    WAVPRE:  cpu time      0.2903: real time      0.2903
    FEWALD:  cpu time      0.0087: real time      0.0087
    ORTHCH:  cpu time      0.3086: real time      0.3087
     LOOP+:  cpu time    100.0144: real time    100.0626


--------------------------------------- Ionic step       10  -------------------------------------------




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


    POTLOK:  cpu time      0.1092: real time      0.1093
    SETDIJ:  cpu time      2.2117: real time      2.2128
     EDDAV:  cpu time      1.2888: real time      1.2893
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2922: real time      0.2923
    MIXING:  cpu time      0.0664: real time      0.0664
    --------------------------------------------
      LOOP:  cpu time      3.9691: real time      3.9709

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.8303295E-03  (-0.2261783E+00)
 number of electron     133.0000017 magnetization       1.1217963
 augmentation part       38.4717285 magnetization       0.5783589

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014210 electrons x Angstroem
 Tr[quadrupol]      -643.590786

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000033 eV
 added-field ion interaction          0.327336 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38740E-01    rms(broyden)= 0.38393E-01
  rms(prec ) = 0.39919E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.89693638
  Ewald energy   TEWEN  =     28517.55991063
  -Hartree energ DENC   =    -38435.18213702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.65696313
  PAW double counting   =     11453.53826934   -11149.00351786
  entropy T*S    EENTRO =        -0.02404314
  eigenvalues    EBANDS =      -482.75274254
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73440171 eV

  energy without entropy =      -84.71035858  energy(sigma->0) =      -84.72238015


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




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


    POTLOK:  cpu time      0.0901: real time      0.0901
    SETDIJ:  cpu time      2.1771: real time      2.1780
     EDDAV:  cpu time      1.3050: real time      1.3054
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.2693: real time      0.2693
    MIXING:  cpu time      0.0668: real time      0.0668
    --------------------------------------------
      LOOP:  cpu time      3.9089: real time      3.9103

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.1688656E-02  (-0.2504270E-02)
 number of electron     133.0000017 magnetization       1.1232276
 augmentation part       38.4800203 magnetization       0.5730416

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007221 electrons x Angstroem
 Tr[quadrupol]      -643.548722

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.166343 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27858E-01    rms(broyden)= 0.27834E-01
  rms(prec ) = 0.31912E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7954
  0.7954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.73596819
  Ewald energy   TEWEN  =     28517.55991063
  -Hartree energ DENC   =    -38434.15741967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.65758240
  PAW double counting   =     11451.14003919   -11146.61419013
  entropy T*S    EENTRO =        -0.02412612
  eigenvalues    EBANDS =      -483.60981422
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73609037 eV

  energy without entropy =      -84.71196425  energy(sigma->0) =      -84.72402731


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




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


    POTLOK:  cpu time      0.0985: real time      0.0986
    SETDIJ:  cpu time      2.1476: real time      2.1483
     EDDAV:  cpu time      1.2963: real time      1.2967
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2657: real time      0.2658
    MIXING:  cpu time      0.0675: real time      0.0675
    --------------------------------------------
      LOOP:  cpu time      3.8763: real time      3.8776

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.2028440E-02  (-0.1460336E-02)
 number of electron     133.0000017 magnetization       1.1238215
 augmentation part       38.4772841 magnetization       0.5834410

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.020659 electrons x Angstroem
 Tr[quadrupol]      -643.563230

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000071 eV
 added-field ion interaction          0.475897 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38729E-01    rms(broyden)= 0.38723E-01
  rms(prec ) = 0.55686E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7648
  1.2775  0.2521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.04546018
  Ewald energy   TEWEN  =     28517.55991063
  -Hartree energ DENC   =    -38434.10359660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.64502691
  PAW double counting   =     11450.89341087   -11146.35953861
  entropy T*S    EENTRO =        -0.02453700
  eigenvalues    EBANDS =      -483.97021455
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73811881 eV

  energy without entropy =      -84.71358181  energy(sigma->0) =      -84.72585031


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




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


    POTLOK:  cpu time      0.0998: real time      0.0999
    SETDIJ:  cpu time      2.1578: real time      2.1585
     EDDAV:  cpu time      1.3367: real time      1.3372
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2911: real time      0.2911
    MIXING:  cpu time      0.0686: real time      0.0686
    --------------------------------------------
      LOOP:  cpu time      3.9546: real time      3.9558

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.2152165E-02  (-0.1477156E-02)
 number of electron     133.0000017 magnetization       1.1234209
 augmentation part       38.4757889 magnetization       0.5856600

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007215 electrons x Angstroem
 Tr[quadrupol]      -643.554481

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.166208 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23869E-01    rms(broyden)= 0.23868E-01
  rms(prec ) = 0.28356E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7760
  1.8019  0.3234  0.2026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.73583258
  Ewald energy   TEWEN  =     28517.55991063
  -Hartree energ DENC   =    -38434.14606560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.64288598
  PAW double counting   =     11450.37742568   -11145.84084201
  entropy T*S    EENTRO =        -0.02356088
  eigenvalues    EBANDS =      -483.61751237
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73596665 eV

  energy without entropy =      -84.71240576  energy(sigma->0) =      -84.72418620


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




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


    POTLOK:  cpu time      0.1104: real time      0.1104
    SETDIJ:  cpu time      2.1588: real time      2.1594
     EDDAV:  cpu time      1.3191: real time      1.3195
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2681: real time      0.2681
    MIXING:  cpu time      0.0700: real time      0.0700
    --------------------------------------------
      LOOP:  cpu time      3.9269: real time      3.9280

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.3093798E-03  (-0.1910837E-03)
 number of electron     133.0000017 magnetization       1.1242275
 augmentation part       38.4783243 magnetization       0.5748300

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010369 electrons x Angstroem
 Tr[quadrupol]      -643.538370

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.238863 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12452E-01    rms(broyden)= 0.12451E-01
  rms(prec ) = 0.13304E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8233
  2.1376  0.6563  0.3181  0.1812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80847850
  Ewald energy   TEWEN  =     28517.55991063
  -Hartree energ DENC   =    -38433.66589062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.64357725
  PAW double counting   =     11449.55393844   -11145.01795376
  entropy T*S    EENTRO =        -0.02441506
  eigenvalues    EBANDS =      -484.16926201
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73565727 eV

  energy without entropy =      -84.71124221  energy(sigma->0) =      -84.72344974


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0976: real time      0.0977
    SETDIJ:  cpu time      2.1633: real time      2.1645
     EDDAV:  cpu time      1.3258: real time      1.3262
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2685: real time      0.2686
    MIXING:  cpu time      0.0709: real time      0.0709
    --------------------------------------------
      LOOP:  cpu time      3.9268: real time      3.9284

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.4144358E-04  (-0.1748679E-04)
 number of electron     133.0000017 magnetization       1.1243689
 augmentation part       38.4786735 magnetization       0.5804065

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009352 electrons x Angstroem
 Tr[quadrupol]      -643.534576

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.215438 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36900E-02    rms(broyden)= 0.36876E-02
  rms(prec ) = 0.39395E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8127
  2.2043  0.8906  0.4636  0.3217  0.1832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78505703
  Ewald energy   TEWEN  =     28517.55991063
  -Hartree energ DENC   =    -38433.61742589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.64536077
  PAW double counting   =     11449.25403895   -11144.71869786
  entropy T*S    EENTRO =        -0.02406682
  eigenvalues    EBANDS =      -484.19575200
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73561582 eV

  energy without entropy =      -84.71154901  energy(sigma->0) =      -84.72358241


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1002: real time      0.1003
    SETDIJ:  cpu time      2.1738: real time      2.1745
     EDDAV:  cpu time      1.3543: real time      1.3548
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2715: real time      0.2717
    MIXING:  cpu time      0.0831: real time      0.0831
    --------------------------------------------
      LOOP:  cpu time      3.9835: real time      3.9850

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.1110462E-04  (-0.3919543E-05)
 number of electron     133.0000017 magnetization       1.1245386
 augmentation part       38.4780105 magnetization       0.5795899

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008937 electrons x Angstroem
 Tr[quadrupol]      -643.534210

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.205859 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23189E-02    rms(broyden)= 0.23188E-02
  rms(prec ) = 0.24304E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7867
  2.2307  1.0437  0.5658  0.1830  0.3170  0.3799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77547969
  Ewald energy   TEWEN  =     28517.55991063
  -Hartree energ DENC   =    -38433.61798372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.64472601
  PAW double counting   =     11449.19307861   -11144.65693607
  entropy T*S    EENTRO =        -0.02415306
  eigenvalues    EBANDS =      -484.18570839
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73562693 eV

  energy without entropy =      -84.71147387  energy(sigma->0) =      -84.72355040


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1091: real time      0.1091
    SETDIJ:  cpu time      2.1678: real time      2.1684
     EDDAV:  cpu time      1.3386: real time      1.3389
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2720: real time      0.2721
    MIXING:  cpu time      0.0844: real time      0.0844
    --------------------------------------------
      LOOP:  cpu time      3.9724: real time      3.9735

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.6549992E-05  (-0.8062552E-06)
 number of electron     133.0000017 magnetization       1.1247947
 augmentation part       38.4778169 magnetization       0.5804818

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008669 electrons x Angstroem
 Tr[quadrupol]      -643.533229

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction          0.199704 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12412E-02    rms(broyden)= 0.12412E-02
  rms(prec ) = 0.14117E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9086
  2.3890  1.5539  1.0244  0.5238  0.1830  0.3085  0.3776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.76932469
  Ewald energy   TEWEN  =     28517.55991063
  -Hartree energ DENC   =    -38433.59308606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.64404745
  PAW double counting   =     11449.09387157   -11144.55735942
  entropy T*S    EENTRO =        -0.02408738
  eigenvalues    EBANDS =      -484.20421432
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73563348 eV

  energy without entropy =      -84.71154610  energy(sigma->0) =      -84.72358979


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1091: real time      0.1091
    SETDIJ:  cpu time      2.1736: real time      2.1742
     EDDAV:  cpu time      1.3218: real time      1.3221
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2722: real time      0.2723
    MIXING:  cpu time      0.0889: real time      0.0889
    --------------------------------------------
      LOOP:  cpu time      3.9662: real time      3.9673

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.1762292E-04  (-0.4452461E-06)
 number of electron     133.0000017 magnetization       1.1249262
 augmentation part       38.4778445 magnetization       0.5800846

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008208 electrons x Angstroem
 Tr[quadrupol]      -643.530345

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.189083 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84632E-03    rms(broyden)= 0.84627E-03
  rms(prec ) = 0.10248E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8978
  2.5099  1.7903  1.0477  0.1830  0.5345  0.3051  0.4062  0.4062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75870563
  Ewald energy   TEWEN  =     28517.55991063
  -Hartree energ DENC   =    -38433.52062451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.64301868
  PAW double counting   =     11448.82773045   -11144.29101856
  entropy T*S    EENTRO =        -0.02411210
  eigenvalues    EBANDS =      -484.26522068
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73565110 eV

  energy without entropy =      -84.71153900  energy(sigma->0) =      -84.72359505


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




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


    POTLOK:  cpu time      0.1093: real time      0.1094
    SETDIJ:  cpu time      2.1774: real time      2.1780
     EDDAV:  cpu time      1.3733: real time      1.3738
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2756: real time      0.2757
    MIXING:  cpu time      0.0880: real time      0.0880
    --------------------------------------------
      LOOP:  cpu time      4.0243: real time      4.0255

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.5114845E-05  (-0.1400826E-06)
 number of electron     133.0000017 magnetization       1.1250237
 augmentation part       38.4779184 magnetization       0.5803198

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008004 electrons x Angstroem
 Tr[quadrupol]      -643.528972

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.184372 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40929E-03    rms(broyden)= 0.40928E-03
  rms(prec ) = 0.60477E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8855
  2.5487  1.8765  1.0347  0.6959  0.1830  0.5514  0.4241  0.3056  0.3499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75399517
  Ewald energy   TEWEN  =     28517.55991063
  -Hartree energ DENC   =    -38433.49193926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.64294943
  PAW double counting   =     11448.76039005   -11144.22377721
  entropy T*S    EENTRO =        -0.02411037
  eigenvalues    EBANDS =      -484.28903402
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73565622 eV

  energy without entropy =      -84.71154585  energy(sigma->0) =      -84.72360103


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1123: real time      0.1124
    SETDIJ:  cpu time      2.2020: real time      2.2026
     EDDAV:  cpu time      1.2672: real time      1.2677
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2879: real time      0.2880
    MIXING:  cpu time      0.0921: real time      0.0921
    --------------------------------------------
      LOOP:  cpu time      3.9622: real time      3.9635

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4001762E-05  (-0.4539497E-07)
 number of electron     133.0000017 magnetization       1.1251073
 augmentation part       38.4779148 magnetization       0.5805031

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007867 electrons x Angstroem
 Tr[quadrupol]      -643.528080

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000010 eV
 added-field ion interaction          0.181210 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23041E-03    rms(broyden)= 0.23041E-03
  rms(prec ) = 0.39175E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8801
  2.5944  1.9323  0.9622  0.9622  0.1830  0.5944  0.5319  0.4008  0.3057  0.3336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75083331
  Ewald energy   TEWEN  =     28517.55991063
  -Hartree energ DENC   =    -38433.47504065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.64293256
  PAW double counting   =     11448.74281899   -11144.20622747
  entropy T*S    EENTRO =        -0.02411003
  eigenvalues    EBANDS =      -484.30273692
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73566022 eV

  energy without entropy =      -84.71155019  energy(sigma->0) =      -84.72360520


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1255: real time      0.1256
    SETDIJ:  cpu time      2.2143: real time      2.2149
     EDDAV:  cpu time      1.1553: real time      1.1557
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2992: real time      0.2993
    MIXING:  cpu time      0.0789: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time      3.8739: real time      3.8751

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.4155612E-05  (-0.1139678E-07)
 number of electron     133.0000017 magnetization       1.1252985
 augmentation part       38.4778933 magnetization       0.5806269

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007715 electrons x Angstroem
 Tr[quadrupol]      -643.527193

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000010 eV
 added-field ion interaction          0.177719 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17454E-03    rms(broyden)= 0.17454E-03
  rms(prec ) = 0.30065E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9175
  2.6262  2.0118  1.2201  1.2201  0.7737  0.1830  0.5616  0.4585  0.3934  0.3056
  0.3380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.74734287
  Ewald energy   TEWEN  =     28517.55991063
  -Hartree energ DENC   =    -38433.45791354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.64284386
  PAW double counting   =     11448.73202521   -11144.19538621
  entropy T*S    EENTRO =        -0.02411160
  eigenvalues    EBANDS =      -484.31633496
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73566437 eV

  energy without entropy =      -84.71155277  energy(sigma->0) =      -84.72360857


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0911: real time      0.0912
    SETDIJ:  cpu time      2.2122: real time      2.2127
     EDDAV:  cpu time      1.2417: real time      1.2421
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3008: real time      0.3014
    MIXING:  cpu time      0.0793: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time      3.9256: real time      3.9272

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7810901E-05  (-0.2754748E-07)
 number of electron     133.0000017 magnetization       1.1254247
 augmentation part       38.4778937 magnetization       0.5807429

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007331 electrons x Angstroem
 Tr[quadrupol]      -643.525145

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.168878 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19631E-03    rms(broyden)= 0.19631E-03
  rms(prec ) = 0.31928E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9508
  2.6713  2.3335  1.6905  1.0953  0.8312  0.1830  0.6035  0.4891  0.4891  0.3053
  0.3781  0.3395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.73850298
  Ewald energy   TEWEN  =     28517.55991063
  -Hartree energ DENC   =    -38433.41956919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.64266834
  PAW double counting   =     11448.71570957   -11144.17903539
  entropy T*S    EENTRO =        -0.02411129
  eigenvalues    EBANDS =      -484.34570719
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73567218 eV

  energy without entropy =      -84.71156090  energy(sigma->0) =      -84.72361654


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




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0895: real time      0.0897
    SETDIJ:  cpu time      2.1978: real time      2.1982
     EDDAV:  cpu time      1.2415: real time      1.2418
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2837: real time      0.2838
    MIXING:  cpu time      0.0816: real time      0.0816
    --------------------------------------------
      LOOP:  cpu time      3.8948: real time      3.8959

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.4181187E-05  (-0.1171245E-07)
 number of electron     133.0000017 magnetization       1.1255365
 augmentation part       38.4778957 magnetization       0.5808430

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007081 electrons x Angstroem
 Tr[quadrupol]      -643.523806

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.163121 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17700E-03    rms(broyden)= 0.17700E-03
  rms(prec ) = 0.28938E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9701
  2.9130  2.5155  1.7133  1.1261  0.9128  0.7532  0.1830  0.5272  0.5272  0.3055
  0.4194  0.3799  0.3357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.73274644
  Ewald energy   TEWEN  =     28517.55991063
  -Hartree energ DENC   =    -38433.39562614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.64255620
  PAW double counting   =     11448.71103770   -11144.17436823
  entropy T*S    EENTRO =        -0.02411108
  eigenvalues    EBANDS =      -484.36378125
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73567636 eV

  energy without entropy =      -84.71156529  energy(sigma->0) =      -84.72362083


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




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0884: real time      0.0884
    SETDIJ:  cpu time      2.2025: real time      2.2029
     EDDAV:  cpu time      1.1454: real time      1.1456
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2794: real time      0.2795
    MIXING:  cpu time      0.0830: real time      0.0830
    --------------------------------------------
      LOOP:  cpu time      3.7992: real time      3.8001

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3069224E-05  (-0.9054313E-08)
 number of electron     133.0000017 magnetization       1.1256370
 augmentation part       38.4778951 magnetization       0.5809461

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006875 electrons x Angstroem
 Tr[quadrupol]      -643.522630

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.158361 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12833E-03    rms(broyden)= 0.12833E-03
  rms(prec ) = 0.20860E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0199
  3.5010  2.5461  1.5858  1.5858  0.9844  0.8740  0.1830  0.5642  0.5642  0.4933
  0.3055  0.3919  0.3632  0.3359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.72798662
  Ewald energy   TEWEN  =     28517.55991063
  -Hartree energ DENC   =    -38433.37555850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.64244952
  PAW double counting   =     11448.71154876   -11144.17488123
  entropy T*S    EENTRO =        -0.02411155
  eigenvalues    EBANDS =      -484.37898303
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73567943 eV

  energy without entropy =      -84.71156789  energy(sigma->0) =      -84.72362366


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




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0879: real time      0.0880
    SETDIJ:  cpu time      2.1999: real time      2.2005
     EDDAV:  cpu time      1.1618: real time      1.1621
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2835: real time      0.2835
    MIXING:  cpu time      0.0843: real time      0.0844
    --------------------------------------------
      LOOP:  cpu time      3.8181: real time      3.8191

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2318651E-05  (-0.8318869E-08)
 number of electron     133.0000017 magnetization       1.1257222
 augmentation part       38.4778972 magnetization       0.5810289

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006691 electrons x Angstroem
 Tr[quadrupol]      -643.521533

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.154132 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71880E-04    rms(broyden)= 0.71878E-04
  rms(prec ) = 0.11660E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1069
  4.5531  2.5586  1.8837  1.8837  0.9628  0.9056  0.7185  0.1830  0.5561  0.5561
  0.4599  0.3055  0.3853  0.3357  0.3567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.72375799
  Ewald energy   TEWEN  =     28517.55991063
  -Hartree energ DENC   =    -38433.35784816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.64235891
  PAW double counting   =     11448.71431879   -11144.17765207
  entropy T*S    EENTRO =        -0.02411259
  eigenvalues    EBANDS =      -484.39237462
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73568175 eV

  energy without entropy =      -84.71156916  energy(sigma->0) =      -84.72362546


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




--------------------------------------- Iteration     10(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1123
    SETDIJ:  cpu time      2.2007: real time      2.2024
     EDDAV:  cpu time      1.1104: real time      1.1107
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2830: real time      0.2831
    MIXING:  cpu time      0.0864: real time      0.0864
    --------------------------------------------
      LOOP:  cpu time      3.7934: real time      3.7956

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.1642031E-05  (-0.6394461E-08)
 number of electron     133.0000017 magnetization       1.1257576
 augmentation part       38.4778996 magnetization       0.5810340

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006528 electrons x Angstroem
 Tr[quadrupol]      -643.520524

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.150386 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30435E-04    rms(broyden)= 0.30432E-04
  rms(prec ) = 0.47335E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1809
  5.5995  2.5811  2.2888  1.7685  0.9971  0.9837  0.9837  0.1830  0.5945  0.5945
  0.5166  0.4282  0.3055  0.3846  0.3351  0.3502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.72001283
  Ewald energy   TEWEN  =     28517.55991063
  -Hartree energ DENC   =    -38433.34341397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.64229903
  PAW double counting   =     11448.71965039   -11144.18298577
  entropy T*S    EENTRO =        -0.02411369
  eigenvalues    EBANDS =      -484.40300220
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73568339 eV

  energy without entropy =      -84.71156970  energy(sigma->0) =      -84.72362655


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




--------------------------------------- Iteration     10(  18)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.1968: real time      2.1972
     EDDAV:  cpu time      1.1008: real time      1.1012
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2757: real time      0.2757
    MIXING:  cpu time      0.0871: real time      0.0871
    --------------------------------------------
      LOOP:  cpu time      3.7718: real time      3.7727

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.6018672E-06  (-0.1338541E-08)
 number of electron     133.0000017 magnetization       1.1257710
 augmentation part       38.4778974 magnetization       0.5810462

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006464 electrons x Angstroem
 Tr[quadrupol]      -643.520062

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.148894 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23147E-04    rms(broyden)= 0.23146E-04
  rms(prec ) = 0.34133E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1951
  5.9605  2.6265  2.4235  1.7342  1.1342  1.0113  1.0113  0.6818  0.6818  0.1830
  0.5276  0.5276  0.4384  0.3055  0.3839  0.3355  0.3492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.71852090
  Ewald energy   TEWEN  =     28517.55991063
  -Hartree energ DENC   =    -38433.33906183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.64229888
  PAW double counting   =     11448.72356906   -11144.18690362
  entropy T*S    EENTRO =        -0.02411376
  eigenvalues    EBANDS =      -484.40586362
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73568400 eV

  energy without entropy =      -84.71157024  energy(sigma->0) =      -84.72362712


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




--------------------------------------- Iteration     10(  19)  ---------------------------------------


    POTLOK:  cpu time      0.1131: real time      0.1132
    SETDIJ:  cpu time      2.1952: real time      2.1957
     EDDAV:  cpu time      1.0467: real time      1.0470
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2776: real time      0.2777
    MIXING:  cpu time      0.0898: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time      3.7232: real time      3.7241

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.2402085E-06  (-0.3624308E-09)
 number of electron     133.0000017 magnetization       1.1257890
 augmentation part       38.4778969 magnetization       0.5810621

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006447 electrons x Angstroem
 Tr[quadrupol]      -643.519851

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.148499 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17740E-04    rms(broyden)= 0.17739E-04
  rms(prec ) = 0.25952E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2331
  6.4260  2.7713  2.5095  1.7346  1.3902  1.0694  1.0694  0.8223  0.7792  0.1830
  0.5629  0.5629  0.5027  0.4373  0.3055  0.3847  0.3354  0.3497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.71812584
  Ewald energy   TEWEN  =     28517.55991063
  -Hartree energ DENC   =    -38433.33792190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.64230953
  PAW double counting   =     11448.72375611   -11144.18709421
  entropy T*S    EENTRO =        -0.02411381
  eigenvalues    EBANDS =      -484.40661580
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73568424 eV

  energy without entropy =      -84.71157043  energy(sigma->0) =      -84.72362733


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




--------------------------------------- Iteration     10(  20)  ---------------------------------------


    POTLOK:  cpu time      0.1116: real time      0.1117
    SETDIJ:  cpu time      2.1868: real time      2.1879
     EDDAV:  cpu time      1.0570: real time      1.0575
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2833: real time      0.2833
    MIXING:  cpu time      0.0924: real time      0.0924
    --------------------------------------------
      LOOP:  cpu time      3.7318: real time      3.7335

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.2361849E-06  (-0.4944076E-09)
 number of electron     133.0000017 magnetization       1.1258016
 augmentation part       38.4778965 magnetization       0.5810742

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006429 electrons x Angstroem
 Tr[quadrupol]      -643.519580

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.148100 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83207E-05    rms(broyden)= 0.83195E-05
  rms(prec ) = 0.10797E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2602
  6.8289  3.0230  2.5456  1.7815  1.6491  1.1392  1.1392  0.9318  0.7836  0.1830
  0.5957  0.5957  0.5001  0.3055  0.4547  0.3354  0.3503  0.3858  0.4155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.71772688
  Ewald energy   TEWEN  =     28517.55991063
  -Hartree energ DENC   =    -38433.33614468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.64231747
  PAW double counting   =     11448.72286116   -11144.18620408
  entropy T*S    EENTRO =        -0.02411405
  eigenvalues    EBANDS =      -484.40799716
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73568447 eV

  energy without entropy =      -84.71157042  energy(sigma->0) =      -84.72362745


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




--------------------------------------- Iteration     10(  21)  ---------------------------------------


    POTLOK:  cpu time      0.1145: real time      0.1147
    SETDIJ:  cpu time      2.1751: real time      2.1756
     EDDAV:  cpu time      1.0619: real time      1.0633
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2803: real time      0.2803
    MIXING:  cpu time      0.0913: real time      0.0914
    --------------------------------------------
      LOOP:  cpu time      3.7238: real time      3.7259

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.1331136E-06  (-0.2955861E-09)
 number of electron     133.0000017 magnetization       1.1258079
 augmentation part       38.4778967 magnetization       0.5810770

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006421 electrons x Angstroem
 Tr[quadrupol]      -643.519384

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.147912 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78587E-05    rms(broyden)= 0.78575E-05
  rms(prec ) = 0.12542E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2836
  6.8787  3.4554  2.5566  1.8914  1.8914  1.1994  1.1994  0.8982  0.8982  0.1830
  0.6863  0.6249  0.5782  0.5232  0.3055  0.4381  0.3354  0.3501  0.3831  0.3950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.71753849
  Ewald energy   TEWEN  =     28517.55991063
  -Hartree energ DENC   =    -38433.33475860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.64231993
  PAW double counting   =     11448.72186025   -11144.18520600
  entropy T*S    EENTRO =        -0.02411419
  eigenvalues    EBANDS =      -484.40919448
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73568461 eV

  energy without entropy =      -84.71157042  energy(sigma->0) =      -84.72362751


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




--------------------------------------- Iteration     10(  22)  ---------------------------------------


    POTLOK:  cpu time      0.1116: real time      0.1117
    SETDIJ:  cpu time      2.1486: real time      2.1490
     EDDAV:  cpu time      1.0418: real time      1.0423
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.3026: real time      3.3036

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.7815106E-07  (-0.1016489E-09)
 number of electron     133.0000017 magnetization       1.1258079
 augmentation part       38.4778967 magnetization       0.5810770

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006426 electrons x Angstroem
 Tr[quadrupol]      -643.519261

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.148036 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.71766306
  Ewald energy   TEWEN  =     28517.55991063
  -Hartree energ DENC   =    -38433.33416007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.64232319
  PAW double counting   =     11448.72084324   -11144.18419017
  entropy T*S    EENTRO =        -0.02411421
  eigenvalues    EBANDS =      -484.40991972
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73568468 eV

  energy without entropy =      -84.71157048  energy(sigma->0) =      -84.72362758


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.5575       2 -73.5757       3 -73.5747       4 -73.5873       5 -73.9488
       6 -73.7867       7 -73.9373       8 -73.9514       9 -74.4443      10 -73.4771
      11 -73.5106      12 -73.4516      13 -76.5217      14 -76.9227      15 -39.7260
 
 
 
 E-fermi :   0.2327     XC(G=0):  -5.8428     alpha+bet : -5.8271

 val. band max:        0.2111308880   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2327737954   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216429074
 Fermi energy:         0.2327013951

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.8305      1.00000
      2     -16.2388      1.00000
      3      -9.0157      1.00000
      4      -8.0990      1.00000
      5      -7.3798      1.00000
      6      -6.9025      1.00000
      7      -6.4455      1.00000
      8      -6.4084      1.00000
      9      -6.4008      1.00000
     10      -6.2358      1.00000
     11      -6.1795      1.00000
     12      -6.1755      1.00000
     13      -6.0128      1.00000
     14      -5.7648      1.00000
     15      -5.7448      1.00000
     16      -5.7117      1.00000
     17      -5.6745      1.00000
     18      -5.5603      1.00000
     19      -5.5238      1.00000
     20      -5.3424      1.00000
     21      -4.2244      1.00000
     22      -3.9993      1.00000
     23      -3.9686      1.00000
     24      -3.8010      1.00000
     25      -3.7853      1.00000
     26      -3.7493      1.00000
     27      -3.5946      1.00000
     28      -3.4657      1.00000
     29      -3.4639      1.00000
     30      -3.1542      1.00000
     31      -3.1432      1.00000
     32      -3.0362      1.00000
     33      -3.0314      1.00000
     34      -2.9491      1.00000
     35      -2.7331      1.00000
     36      -2.7102      1.00000
     37      -2.6687      1.00000
     38      -2.5165      1.00000
     39      -2.2258      1.00000
     40      -2.0962      1.00000
     41      -1.9916      1.00000
     42      -1.4998      1.00000
     43      -1.3484      1.00000
     44      -1.2568      1.00000
     45      -1.2542      1.00000
     46      -1.2134      1.00000
     47      -1.2061      1.00000
     48      -1.1752      1.00000
     49      -1.0152      1.00000
     50      -0.8566      1.00000
     51      -0.6193      1.00000
     52      -0.5441      1.00000
     53      -0.3926      1.00000
     54      -0.2087      1.00000
     55      -0.1820      1.00000
     56      -0.0977      1.00000
     57      -0.0333      1.00000
     58      -0.0267      1.00000
     59       0.0363      1.00000
     60       0.0699      1.00000
     61       0.2111      0.72910
     62       0.2328      0.49918
     63       0.2425      0.39088
     64       0.4088      0.00000
     65       0.4178      0.00000
     66       0.4956      0.00000
     67       0.5579      0.00000
     68       0.5600      0.00000
     69       0.5625      0.00000
     70       0.6245      0.00000
     71       1.1550      0.00000
     72       1.2335      0.00000
     73       1.3572      0.00000
     74       1.6484      0.00000
     75       2.7349      0.00000
     76       2.8768      0.00000
     77       2.9325      0.00000
     78       2.9630      0.00000
     79       2.9709      0.00000
     80       3.0076      0.00000
     81       4.4731      0.00000
     82       5.3950      0.00000
     83       5.8379      0.00000
     84       5.9804      0.00000
     85       6.0488      0.00000
     86       6.1333      0.00000
     87       6.2302      0.00000
     88       6.2969      0.00000
     89       6.5062      0.00000
     90       6.5860      0.00000
     91       6.9990      0.00000
     92       7.0564      0.00000
     93       7.8338      0.00000
     94       7.9796      0.00000
     95       8.6995      0.00000
     96       9.3518      0.00000
     97       9.6650      0.00000
     98       9.9619      0.00000
     99      10.0917      0.00000
    100      10.5250      0.00000
    101      10.7931      0.00000
    102      10.9116      0.00000
    103      11.0331      0.00000
    104      11.2443      0.00000
    105      11.3038      0.00000
    106      11.3141      0.00000
    107      11.3917      0.00000
    108      11.7072      0.00000
    109      11.8161      0.00000
    110      11.9915      0.00000
    111      12.1691      0.00000
    112      12.2493      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.8296      1.00000
      2     -16.2415      1.00000
      3      -8.1167      1.00000
      4      -7.1924      1.00000
      5      -7.1422      1.00000
      6      -6.2098      1.00000
      7      -5.9161      1.00000
      8      -5.8077      1.00000
      9      -5.6401      1.00000
     10      -5.5368      1.00000
     11      -5.4488      1.00000
     12      -5.3380      1.00000
     13      -5.2979      1.00000
     14      -5.1608      1.00000
     15      -5.0984      1.00000
     16      -4.8594      1.00000
     17      -4.8363      1.00000
     18      -4.6160      1.00000
     19      -4.5448      1.00000
     20      -4.4470      1.00000
     21      -4.4180      1.00000
     22      -4.1117      1.00000
     23      -4.0780      1.00000
     24      -4.0156      1.00000
     25      -3.9789      1.00000
     26      -3.8969      1.00000
     27      -3.8485      1.00000
     28      -3.6138      1.00000
     29      -3.5383      1.00000
     30      -3.4198      1.00000
     31      -3.2773      1.00000
     32      -3.2131      1.00000
     33      -3.1757      1.00000
     34      -3.1185      1.00000
     35      -3.0264      1.00000
     36      -2.9449      1.00000
     37      -2.8856      1.00000
     38      -2.8517      1.00000
     39      -2.7859      1.00000
     40      -2.7522      1.00000
     41      -2.7239      1.00000
     42      -2.6199      1.00000
     43      -2.4838      1.00000
     44      -2.4436      1.00000
     45      -2.3691      1.00000
     46      -2.0759      1.00000
     47      -1.9948      1.00000
     48      -1.9821      1.00000
     49      -1.8950      1.00000
     50      -1.7067      1.00000
     51      -1.6772      1.00000
     52      -1.5744      1.00000
     53      -1.5670      1.00000
     54      -1.4647      1.00000
     55      -1.4182      1.00000
     56      -1.3012      1.00000
     57      -1.2811      1.00000
     58      -1.1568      1.00000
     59      -0.9834      1.00000
     60      -0.8457      1.00000
     61      -0.7409      1.00000
     62      -0.6671      1.00000
     63      -0.6074      1.00000
     64      -0.4296      1.00000
     65      -0.3114      1.00000
     66      -0.0486      1.00000
     67      -0.0164      1.00000
     68       0.1266      0.99865
     69       0.2098      0.74119
     70       0.2797      0.09191
     71       0.6620      0.00000
     72       1.6205      0.00000
     73       2.1737      0.00000
     74       2.2380      0.00000
     75       2.2774      0.00000
     76       3.0521      0.00000
     77       3.1404      0.00000
     78       4.4252      0.00000
     79       4.7640      0.00000
     80       4.9763      0.00000
     81       4.9897      0.00000
     82       5.7462      0.00000
     83       6.2452      0.00000
     84       7.0515      0.00000
     85       7.4119      0.00000
     86       7.5505      0.00000
     87       7.6218      0.00000
     88       7.6487      0.00000
     89       7.7097      0.00000
     90       8.1187      0.00000
     91       8.1634      0.00000
     92       8.2104      0.00000
     93       8.3497      0.00000
     94       8.8724      0.00000
     95       9.0755      0.00000
     96       9.5914      0.00000
     97       9.6550      0.00000
     98       9.6931      0.00000
     99       9.7748      0.00000
    100      10.0041      0.00000
    101      10.1139      0.00000
    102      10.1792      0.00000
    103      10.5509      0.00000
    104      10.7633      0.00000
    105      10.9629      0.00000
    106      11.1907      0.00000
    107      11.6201      0.00000
    108      11.6670      0.00000
    109      11.9058      0.00000
    110      12.2439      0.00000
    111      12.4763      0.00000
    112      12.6240      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.8289      1.00000
      2     -16.2478      1.00000
      3      -8.0936      1.00000
      4      -7.1787      1.00000
      5      -7.1410      1.00000
      6      -6.1576      1.00000
      7      -5.9183      1.00000
      8      -5.8583      1.00000
      9      -5.5568      1.00000
     10      -5.4934      1.00000
     11      -5.4411      1.00000
     12      -5.3339      1.00000
     13      -5.3324      1.00000
     14      -5.1721      1.00000
     15      -5.1234      1.00000
     16      -4.8580      1.00000
     17      -4.8380      1.00000
     18      -4.6000      1.00000
     19      -4.5441      1.00000
     20      -4.4552      1.00000
     21      -4.4281      1.00000
     22      -4.1362      1.00000
     23      -4.0554      1.00000
     24      -4.0237      1.00000
     25      -3.9697      1.00000
     26      -3.9467      1.00000
     27      -3.8486      1.00000
     28      -3.6616      1.00000
     29      -3.5362      1.00000
     30      -3.4509      1.00000
     31      -3.2961      1.00000
     32      -3.2239      1.00000
     33      -3.2067      1.00000
     34      -3.1495      1.00000
     35      -3.0363      1.00000
     36      -2.8906      1.00000
     37      -2.8570      1.00000
     38      -2.8074      1.00000
     39      -2.7820      1.00000
     40      -2.7581      1.00000
     41      -2.7332      1.00000
     42      -2.6078      1.00000
     43      -2.5105      1.00000
     44      -2.4334      1.00000
     45      -2.3476      1.00000
     46      -2.0148      1.00000
     47      -1.9941      1.00000
     48      -1.9398      1.00000
     49      -1.8303      1.00000
     50      -1.7790      1.00000
     51      -1.6601      1.00000
     52      -1.5777      1.00000
     53      -1.5569      1.00000
     54      -1.4736      1.00000
     55      -1.4504      1.00000
     56      -1.4011      1.00000
     57      -1.2936      1.00000
     58      -1.1596      1.00000
     59      -1.1227      1.00000
     60      -0.7269      1.00000
     61      -0.7138      1.00000
     62      -0.6625      1.00000
     63      -0.6085      1.00000
     64      -0.4734      1.00000
     65      -0.2977      1.00000
     66      -0.0619      1.00000
     67      -0.0028      1.00000
     68       0.1042      0.99986
     69       0.1838      0.91689
     70       0.3009      0.02684
     71       0.6332      0.00000
     72       1.6522      0.00000
     73       2.2111      0.00000
     74       2.2583      0.00000
     75       2.2883      0.00000
     76       3.0951      0.00000
     77       3.1407      0.00000
     78       4.2051      0.00000
     79       4.7338      0.00000
     80       4.9065      0.00000
     81       5.0595      0.00000
     82       5.7792      0.00000
     83       6.3443      0.00000
     84       6.8632      0.00000
     85       7.4281      0.00000
     86       7.5929      0.00000
     87       7.6400      0.00000
     88       7.6807      0.00000
     89       7.7195      0.00000
     90       8.0186      0.00000
     91       8.1326      0.00000
     92       8.2007      0.00000
     93       8.4833      0.00000
     94       8.8122      0.00000
     95       9.1713      0.00000
     96       9.5540      0.00000
     97       9.6435      0.00000
     98       9.6737      0.00000
     99       9.7666      0.00000
    100       9.9977      0.00000
    101      10.0900      0.00000
    102      10.3330      0.00000
    103      10.5498      0.00000
    104      10.7776      0.00000
    105      11.0206      0.00000
    106      11.3173      0.00000
    107      11.5119      0.00000
    108      11.7850      0.00000
    109      11.9261      0.00000
    110      12.2810      0.00000
    111      12.5783      0.00000
    112      12.6598      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.8293      1.00000
      2     -16.2443      1.00000
      3      -8.1093      1.00000
      4      -7.1734      1.00000
      5      -7.1474      1.00000
      6      -6.1679      1.00000
      7      -5.8985      1.00000
      8      -5.8725      1.00000
      9      -5.6131      1.00000
     10      -5.5141      1.00000
     11      -5.4216      1.00000
     12      -5.3331      1.00000
     13      -5.2954      1.00000
     14      -5.1475      1.00000
     15      -5.1029      1.00000
     16      -4.8584      1.00000
     17      -4.8356      1.00000
     18      -4.6222      1.00000
     19      -4.5543      1.00000
     20      -4.4592      1.00000
     21      -4.4206      1.00000
     22      -4.1056      1.00000
     23      -4.0816      1.00000
     24      -4.0183      1.00000
     25      -3.9753      1.00000
     26      -3.9269      1.00000
     27      -3.8643      1.00000
     28      -3.6314      1.00000
     29      -3.5493      1.00000
     30      -3.4334      1.00000
     31      -3.2946      1.00000
     32      -3.2188      1.00000
     33      -3.1942      1.00000
     34      -3.1400      1.00000
     35      -3.0282      1.00000
     36      -2.8882      1.00000
     37      -2.8669      1.00000
     38      -2.8460      1.00000
     39      -2.7846      1.00000
     40      -2.7662      1.00000
     41      -2.7384      1.00000
     42      -2.6090      1.00000
     43      -2.5017      1.00000
     44      -2.4414      1.00000
     45      -2.3494      1.00000
     46      -2.0638      1.00000
     47      -1.9935      1.00000
     48      -1.9794      1.00000
     49      -1.8594      1.00000
     50      -1.7017      1.00000
     51      -1.6429      1.00000
     52      -1.5900      1.00000
     53      -1.5673      1.00000
     54      -1.4655      1.00000
     55      -1.4293      1.00000
     56      -1.4022      1.00000
     57      -1.2892      1.00000
     58      -1.1622      1.00000
     59      -1.1024      1.00000
     60      -0.7583      1.00000
     61      -0.7071      1.00000
     62      -0.6494      1.00000
     63      -0.6032      1.00000
     64      -0.4390      1.00000
     65      -0.3398      1.00000
     66      -0.0498      1.00000
     67       0.0023      1.00000
     68       0.1139      0.99961
     69       0.2002      0.82117
     70       0.2961      0.03636
     71       0.6159      0.00000
     72       1.6938      0.00000
     73       2.1681      0.00000
     74       2.2302      0.00000
     75       2.2840      0.00000
     76       3.0771      0.00000
     77       3.1493      0.00000
     78       4.3285      0.00000
     79       4.6673      0.00000
     80       4.9103      0.00000
     81       5.0865      0.00000
     82       5.6416      0.00000
     83       6.3316      0.00000
     84       6.9592      0.00000
     85       7.4927      0.00000
     86       7.5367      0.00000
     87       7.6011      0.00000
     88       7.6533      0.00000
     89       7.7417      0.00000
     90       8.0886      0.00000
     91       8.1602      0.00000
     92       8.1878      0.00000
     93       8.5262      0.00000
     94       8.9157      0.00000
     95       9.1421      0.00000
     96       9.5046      0.00000
     97       9.6433      0.00000
     98       9.7969      0.00000
     99       9.8315      0.00000
    100       9.9970      0.00000
    101      10.0654      0.00000
    102      10.3712      0.00000
    103      10.5235      0.00000
    104      10.8163      0.00000
    105      11.1096      0.00000
    106      11.3316      0.00000
    107      11.5549      0.00000
    108      11.6522      0.00000
    109      11.7317      0.00000
    110      12.2380      0.00000
    111      12.5210      0.00000
    112      12.6278      0.00000
 Fermi energy:         0.2327013951

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.8236      1.00000
      2     -16.2271      1.00000
      3      -9.0003      1.00000
      4      -8.0931      1.00000
      5      -7.3725      1.00000
      6      -6.8571      1.00000
      7      -6.3767      1.00000
      8      -6.3255      1.00000
      9      -6.3138      1.00000
     10      -6.2049      1.00000
     11      -6.1475      1.00000
     12      -6.1424      1.00000
     13      -5.9923      1.00000
     14      -5.7456      1.00000
     15      -5.7262      1.00000
     16      -5.6799      1.00000
     17      -5.6500      1.00000
     18      -5.5035      1.00000
     19      -5.4685      1.00000
     20      -5.3092      1.00000
     21      -4.2068      1.00000
     22      -3.9759      1.00000
     23      -3.9464      1.00000
     24      -3.7377      1.00000
     25      -3.7239      1.00000
     26      -3.6839      1.00000
     27      -3.5081      1.00000
     28      -3.3481      1.00000
     29      -3.3444      1.00000
     30      -3.1073      1.00000
     31      -3.0915      1.00000
     32      -3.0053      1.00000
     33      -3.0035      1.00000
     34      -2.9079      1.00000
     35      -2.6696      1.00000
     36      -2.6404      1.00000
     37      -2.6160      1.00000
     38      -2.4860      1.00000
     39      -2.1965      1.00000
     40      -2.0712      1.00000
     41      -1.9629      1.00000
     42      -1.4649      1.00000
     43      -1.2718      1.00000
     44      -1.2128      1.00000
     45      -1.1860      1.00000
     46      -1.1636      1.00000
     47      -1.1450      1.00000
     48      -1.1304      1.00000
     49      -0.9415      1.00000
     50      -0.8169      1.00000
     51      -0.5853      1.00000
     52      -0.5187      1.00000
     53      -0.3541      1.00000
     54      -0.1401      1.00000
     55      -0.1171      1.00000
     56      -0.0456      1.00000
     57       0.0155      1.00000
     58       0.0218      1.00000
     59       0.0977      0.99993
     60       0.1359      0.99691
     61       0.3596      0.00017
     62       0.3655      0.00009
     63       0.3757      0.00003
     64       0.4504      0.00000
     65       0.4521      0.00000
     66       0.5475      0.00000
     67       0.5979      0.00000
     68       0.6374      0.00000
     69       0.6428      0.00000
     70       0.6512      0.00000
     71       1.1713      0.00000
     72       1.2400      0.00000
     73       1.3659      0.00000
     74       1.6641      0.00000
     75       2.7710      0.00000
     76       2.9216      0.00000
     77       2.9839      0.00000
     78       2.9973      0.00000
     79       3.0026      0.00000
     80       3.0576      0.00000
     81       4.4796      0.00000
     82       5.4025      0.00000
     83       5.8423      0.00000
     84       5.9996      0.00000
     85       6.0782      0.00000
     86       6.1924      0.00000
     87       6.2619      0.00000
     88       6.3229      0.00000
     89       6.5253      0.00000
     90       6.6334      0.00000
     91       7.0412      0.00000
     92       7.1044      0.00000
     93       7.8559      0.00000
     94       7.9949      0.00000
     95       8.7223      0.00000
     96       9.3617      0.00000
     97       9.6775      0.00000
     98       9.9736      0.00000
     99      10.1100      0.00000
    100      10.5351      0.00000
    101      10.8099      0.00000
    102      10.9260      0.00000
    103      11.0452      0.00000
    104      11.2572      0.00000
    105      11.3119      0.00000
    106      11.3203      0.00000
    107      11.4002      0.00000
    108      11.7151      0.00000
    109      11.8223      0.00000
    110      11.9965      0.00000
    111      12.1774      0.00000
    112      12.2531      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.8226      1.00000
      2     -16.2298      1.00000
      3      -8.1112      1.00000
      4      -7.1726      1.00000
      5      -7.1203      1.00000
      6      -6.1990      1.00000
      7      -5.8963      1.00000
      8      -5.7866      1.00000
      9      -5.6133      1.00000
     10      -5.4836      1.00000
     11      -5.3963      1.00000
     12      -5.2933      1.00000
     13      -5.2602      1.00000
     14      -5.1143      1.00000
     15      -5.0552      1.00000
     16      -4.7745      1.00000
     17      -4.7379      1.00000
     18      -4.5576      1.00000
     19      -4.5023      1.00000
     20      -4.4143      1.00000
     21      -4.3805      1.00000
     22      -4.0807      1.00000
     23      -4.0072      1.00000
     24      -3.9520      1.00000
     25      -3.9257      1.00000
     26      -3.8406      1.00000
     27      -3.7848      1.00000
     28      -3.5682      1.00000
     29      -3.4844      1.00000
     30      -3.3901      1.00000
     31      -3.2400      1.00000
     32      -3.1646      1.00000
     33      -3.1491      1.00000
     34      -3.0738      1.00000
     35      -3.0002      1.00000
     36      -2.9044      1.00000
     37      -2.8448      1.00000
     38      -2.8209      1.00000
     39      -2.7485      1.00000
     40      -2.7154      1.00000
     41      -2.6959      1.00000
     42      -2.5720      1.00000
     43      -2.4383      1.00000
     44      -2.3757      1.00000
     45      -2.2900      1.00000
     46      -2.0261      1.00000
     47      -1.9018      1.00000
     48      -1.8751      1.00000
     49      -1.8498      1.00000
     50      -1.6606      1.00000
     51      -1.6433      1.00000
     52      -1.5475      1.00000
     53      -1.5045      1.00000
     54      -1.4292      1.00000
     55      -1.3642      1.00000
     56      -1.2578      1.00000
     57      -1.2412      1.00000
     58      -1.0984      1.00000
     59      -0.9204      1.00000
     60      -0.7975      1.00000
     61      -0.6808      1.00000
     62      -0.6195      1.00000
     63      -0.5242      1.00000
     64      -0.3770      1.00000
     65      -0.2547      1.00000
     66       0.0052      1.00000
     67       0.0420      1.00000
     68       0.1981      0.83628
     69       0.3322      0.00244
     70       0.3706      0.00005
     71       0.7097      0.00000
     72       1.6702      0.00000
     73       2.2267      0.00000
     74       2.3108      0.00000
     75       2.3391      0.00000
     76       3.0740      0.00000
     77       3.1766      0.00000
     78       4.4448      0.00000
     79       4.7833      0.00000
     80       5.0115      0.00000
     81       5.0217      0.00000
     82       5.7769      0.00000
     83       6.2538      0.00000
     84       7.0586      0.00000
     85       7.4180      0.00000
     86       7.5860      0.00000
     87       7.6504      0.00000
     88       7.6574      0.00000
     89       7.7234      0.00000
     90       8.1318      0.00000
     91       8.1862      0.00000
     92       8.2190      0.00000
     93       8.3718      0.00000
     94       8.9001      0.00000
     95       9.0894      0.00000
     96       9.6014      0.00000
     97       9.6690      0.00000
     98       9.7045      0.00000
     99       9.7931      0.00000
    100      10.0138      0.00000
    101      10.1226      0.00000
    102      10.1894      0.00000
    103      10.5602      0.00000
    104      10.7754      0.00000
    105      10.9695      0.00000
    106      11.1964      0.00000
    107      11.6309      0.00000
    108      11.6757      0.00000
    109      11.9154      0.00000
    110      12.2598      0.00000
    111      12.4942      0.00000
    112      12.6345      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.8219      1.00000
      2     -16.2361      1.00000
      3      -8.0880      1.00000
      4      -7.1597      1.00000
      5      -7.1194      1.00000
      6      -6.1463      1.00000
      7      -5.8970      1.00000
      8      -5.8410      1.00000
      9      -5.5212      1.00000
     10      -5.4558      1.00000
     11      -5.3838      1.00000
     12      -5.2992      1.00000
     13      -5.2869      1.00000
     14      -5.1294      1.00000
     15      -5.0783      1.00000
     16      -4.7711      1.00000
     17      -4.7337      1.00000
     18      -4.5464      1.00000
     19      -4.4978      1.00000
     20      -4.4194      1.00000
     21      -4.3898      1.00000
     22      -4.1101      1.00000
     23      -3.9910      1.00000
     24      -3.9545      1.00000
     25      -3.9243      1.00000
     26      -3.8849      1.00000
     27      -3.7818      1.00000
     28      -3.6184      1.00000
     29      -3.4891      1.00000
     30      -3.4043      1.00000
     31      -3.2710      1.00000
     32      -3.1908      1.00000
     33      -3.1565      1.00000
     34      -3.0968      1.00000
     35      -3.0073      1.00000
     36      -2.8480      1.00000
     37      -2.8215      1.00000
     38      -2.7718      1.00000
     39      -2.7474      1.00000
     40      -2.7276      1.00000
     41      -2.6987      1.00000
     42      -2.5652      1.00000
     43      -2.4676      1.00000
     44      -2.3675      1.00000
     45      -2.2721      1.00000
     46      -1.9323      1.00000
     47      -1.8869      1.00000
     48      -1.8612      1.00000
     49      -1.7994      1.00000
     50      -1.7397      1.00000
     51      -1.6065      1.00000
     52      -1.5548      1.00000
     53      -1.4969      1.00000
     54      -1.4344      1.00000
     55      -1.4158      1.00000
     56      -1.3511      1.00000
     57      -1.2446      1.00000
     58      -1.1043      1.00000
     59      -1.0646      1.00000
     60      -0.6700      1.00000
     61      -0.6302      1.00000
     62      -0.6116      1.00000
     63      -0.5606      1.00000
     64      -0.4168      1.00000
     65      -0.2373      1.00000
     66      -0.0146      1.00000
     67       0.0599      1.00000
     68       0.1715      0.95826
     69       0.3051      0.02028
     70       0.3856      0.00001
     71       0.6929      0.00000
     72       1.7023      0.00000
     73       2.2652      0.00000
     74       2.3277      0.00000
     75       2.3461      0.00000
     76       3.1246      0.00000
     77       3.1679      0.00000
     78       4.2193      0.00000
     79       4.7592      0.00000
     80       4.9423      0.00000
     81       5.0909      0.00000
     82       5.8062      0.00000
     83       6.3557      0.00000
     84       6.8707      0.00000
     85       7.4348      0.00000
     86       7.6000      0.00000
     87       7.6778      0.00000
     88       7.7129      0.00000
     89       7.7280      0.00000
     90       8.0271      0.00000
     91       8.1550      0.00000
     92       8.2195      0.00000
     93       8.5053      0.00000
     94       8.8378      0.00000
     95       9.1835      0.00000
     96       9.5629      0.00000
     97       9.6589      0.00000
     98       9.6887      0.00000
     99       9.7823      0.00000
    100      10.0054      0.00000
    101      10.1027      0.00000
    102      10.3399      0.00000
    103      10.5577      0.00000
    104      10.7900      0.00000
    105      11.0274      0.00000
    106      11.3214      0.00000
    107      11.5210      0.00000
    108      11.7967      0.00000
    109      11.9383      0.00000
    110      12.2971      0.00000
    111      12.5889      0.00000
    112      12.6708      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.8224      1.00000
      2     -16.2326      1.00000
      3      -8.1038      1.00000
      4      -7.1532      1.00000
      5      -7.1263      1.00000
      6      -6.1569      1.00000
      7      -5.8820      1.00000
      8      -5.8470      1.00000
      9      -5.5877      1.00000
     10      -5.4590      1.00000
     11      -5.3724      1.00000
     12      -5.2880      1.00000
     13      -5.2591      1.00000
     14      -5.1028      1.00000
     15      -5.0609      1.00000
     16      -4.7724      1.00000
     17      -4.7351      1.00000
     18      -4.5634      1.00000
     19      -4.5134      1.00000
     20      -4.4251      1.00000
     21      -4.3831      1.00000
     22      -4.0760      1.00000
     23      -4.0114      1.00000
     24      -3.9466      1.00000
     25      -3.9343      1.00000
     26      -3.8690      1.00000
     27      -3.7976      1.00000
     28      -3.5907      1.00000
     29      -3.4972      1.00000
     30      -3.3894      1.00000
     31      -3.2660      1.00000
     32      -3.1839      1.00000
     33      -3.1505      1.00000
     34      -3.0872      1.00000
     35      -3.0009      1.00000
     36      -2.8464      1.00000
     37      -2.8324      1.00000
     38      -2.8145      1.00000
     39      -2.7475      1.00000
     40      -2.7313      1.00000
     41      -2.7058      1.00000
     42      -2.5638      1.00000
     43      -2.4581      1.00000
     44      -2.3732      1.00000
     45      -2.2748      1.00000
     46      -2.0097      1.00000
     47      -1.8987      1.00000
     48      -1.8665      1.00000
     49      -1.8257      1.00000
     50      -1.6556      1.00000
     51      -1.5991      1.00000
     52      -1.5395      1.00000
     53      -1.5272      1.00000
     54      -1.4307      1.00000
     55      -1.3748      1.00000
     56      -1.3697      1.00000
     57      -1.2390      1.00000
     58      -1.1049      1.00000
     59      -1.0458      1.00000
     60      -0.6998      1.00000
     61      -0.6454      1.00000
     62      -0.5949      1.00000
     63      -0.5435      1.00000
     64      -0.3771      1.00000
     65      -0.2793      1.00000
     66       0.0007      1.00000
     67       0.0619      1.00000
     68       0.1814      0.92663
     69       0.3191      0.00727
     70       0.3857      0.00001
     71       0.6692      0.00000
     72       1.7445      0.00000
     73       2.2106      0.00000
     74       2.3103      0.00000
     75       2.3445      0.00000
     76       3.1030      0.00000
     77       3.1802      0.00000
     78       4.3459      0.00000
     79       4.6934      0.00000
     80       4.9384      0.00000
     81       5.1155      0.00000
     82       5.6745      0.00000
     83       6.3448      0.00000
     84       6.9666      0.00000
     85       7.5009      0.00000
     86       7.5429      0.00000
     87       7.6372      0.00000
     88       7.6818      0.00000
     89       7.7534      0.00000
     90       8.0973      0.00000
     91       8.1802      0.00000
     92       8.2099      0.00000
     93       8.5495      0.00000
     94       8.9429      0.00000
     95       9.1472      0.00000
     96       9.5200      0.00000
     97       9.6617      0.00000
     98       9.8084      0.00000
     99       9.8438      0.00000
    100      10.0121      0.00000
    101      10.0730      0.00000
    102      10.3759      0.00000
    103      10.5324      0.00000
    104      10.8284      0.00000
    105      11.1164      0.00000
    106      11.3377      0.00000
    107      11.5611      0.00000
    108      11.6627      0.00000
    109      11.7428      0.00000
    110      12.2549      0.00000
    111      12.5373      0.00000
    112      12.6393      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
 -6.626   0.004  -0.002  -0.007  -0.001  -6.725   0.003  -0.002
  0.004  -6.448   0.003  -0.004  -0.012   0.003  -6.552   0.003
 -0.002   0.003  -6.433   0.005  -0.002  -0.002   0.003  -6.537
 -0.007  -0.004   0.005  -6.449   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.624  -0.001  -0.012  -0.002
 -6.725   0.003  -0.002  -0.007  -0.001  -6.807   0.003  -0.002
  0.003  -6.552   0.003  -0.003  -0.012   0.003  -6.639   0.003
 -0.002   0.003  -6.537   0.005  -0.002  -0.002   0.003  -6.625
 -0.007  -0.003   0.005  -6.553   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.723  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.003  -0.086
 -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   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.606   0.004   0.003  -0.006   0.001  -6.706   0.004   0.003
  0.004  -6.433   0.004  -0.001  -0.011   0.004  -6.537   0.003
  0.003   0.004  -6.410   0.005   0.001   0.003   0.003  -6.515
 -0.006  -0.001   0.005  -6.432   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.607   0.001  -0.011   0.001
 -6.706   0.004   0.003  -0.006   0.001  -6.789   0.004   0.003
  0.004  -6.537   0.003  -0.001  -0.011   0.004  -6.625   0.003
  0.003   0.003  -6.515   0.005   0.001   0.003   0.003  -6.604
 -0.006  -0.001   0.005  -6.537   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.707   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.058
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -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   0.006   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
  2.541   0.008  -0.044  -0.187  -0.004  -1.707  -0.005   0.029   0.010   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.615   0.078  -0.073  -0.202  -0.004  -2.680  -0.050   0.049   0.033   0.030  -0.011  -0.278  -0.006  -0.001   0.021
 -0.044   0.078   4.490   0.112  -0.027   0.031  -0.051  -2.938  -0.073   0.019   1.051  -0.175  -0.002  -0.376  -0.002   0.000
 -0.187  -0.073   0.112   4.569   0.004   0.025   0.049  -0.071  -2.649  -0.001   0.040  -0.018  -0.001  -0.005  -0.279  -0.000
 -0.004  -0.202  -0.027   0.004   2.546   0.003   0.021   0.017  -0.003  -1.710  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.707  -0.004   0.031   0.025   0.003   2.464   0.002  -0.021   0.105  -0.002   0.002   0.001  -0.000  -0.002   0.055   0.000
 -0.005  -2.680  -0.051   0.049   0.021   0.002   2.631   0.033  -0.034   0.099  -0.016   0.004   0.266   0.004   0.001  -0.019
  0.029  -0.050  -2.938  -0.071   0.017  -0.021   0.033   3.166   0.047  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.010   0.049  -0.073  -2.649  -0.003   0.105  -0.034   0.047   2.610   0.000  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.033   0.019  -0.001  -1.710  -0.002   0.099  -0.012   0.000   2.466   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.030   1.051   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.000   0.266   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.279   0.001   0.055   0.001   0.001   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   0.000  -0.000   0.003   0.000  -0.019  -0.000   0.000  -0.003   0.000  -0.000  -0.014  -0.000   0.000   0.001
 -0.000   0.000   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.023   0.140   0.025   0.059  -0.116  -0.014  -0.086  -0.015  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.023   0.068   0.012   0.033   0.014  -0.015  -0.038  -0.007  -0.021  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.140   0.012   0.191   0.005   0.090  -0.094  -0.007  -0.111  -0.003  -0.060   0.021  -0.001  -0.003  -0.008  -0.005   0.000
  0.025   0.033   0.005   0.087   0.008  -0.017  -0.021  -0.003  -0.050  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.059   0.014   0.090   0.008   0.119  -0.040  -0.008  -0.055  -0.005  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.015  -0.094  -0.017  -0.040   0.067   0.009   0.056   0.009   0.027  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.014  -0.038  -0.007  -0.021  -0.008   0.009   0.016   0.004   0.013   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.086  -0.007  -0.111  -0.003  -0.055   0.056   0.004   0.059   0.002   0.036  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.021  -0.003  -0.050  -0.005   0.009   0.013   0.002   0.025   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.060  -0.005  -0.072   0.027   0.005   0.036   0.003   0.038  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.021  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   0.001  -0.003   0.002   0.000   0.003  -0.001   0.002  -0.001   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)        -0.021         0.023
    CHARGE:  cpu time      0.4111: real time      0.4121
    FORLOC:  cpu time      0.0142: real time      0.0142
    FORNL :  cpu time      1.9141: real time      1.9159
    STRESS:  cpu time      3.2042: real time      3.2048
    FORCOR:  cpu time      0.0467: real time      0.0467
    FORHAR:  cpu time      0.0091: real time      0.0091
    MIXING:  cpu time      0.1079: real time      0.1080
    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   289.56963   289.56963   289.56963
  Ewald   35305.40717 35303.57198-42091.43469   127.41761   102.12685    98.57884
  Hartree 37496.93767 37516.78203-36580.38747    77.01387    53.22153    47.27163
  E(xc)    -592.01878  -592.14330  -598.10234     0.17157     0.20271     0.21097
  Local  -75121.26076-75145.63581 76227.58629  -191.05917  -143.83804  -133.32762
  n-local    -3.21891    -1.84376    -3.77916     3.99514     1.42985     1.39129
  augment   629.36107   629.04923   672.94400    -2.49993    -1.14564    -1.51672
  Kinetic  1975.53379  1980.73187  2093.41351   -15.35232   -11.98759   -12.72126
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.68911   -19.91812     9.80977    -0.31323     0.00967    -0.11287
  in kB     -57.74184   -58.41345    28.76892    -0.91862     0.02837    -0.33101
  external pressure =      -29.13 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
 -----------------------------------------------------------------------------------------------
   0.125E+00 0.371E-01 0.192E+04   -.140E+00 -.476E-01 -.192E+04   0.996E-02 0.548E-02 -.120E+01   0.200E-05 0.935E-06 -.518E-03
   -.658E-01 0.828E-01 0.192E+04   0.139E+00 -.886E-01 -.192E+04   -.572E-01 0.408E-02 -.110E+01   -.219E-05 0.750E-05 -.521E-03
   0.761E-01 -.111E+00 0.192E+04   -.369E-01 0.149E+00 -.192E+04   -.179E-01 -.306E-01 -.127E+01   0.576E-05 -.522E-05 -.521E-03
   -.641E-02 0.160E-02 0.192E+04   0.340E-01 -.125E-01 -.192E+04   -.386E-01 0.239E-02 -.208E+01   -.590E-05 -.280E-05 -.522E-03
   0.490E+00 0.245E+01 0.216E+03   -.498E+00 -.276E+01 -.215E+03   0.218E-01 0.270E+00 0.100E+01   0.962E-05 -.197E-04 -.953E-03
   0.471E+00 -.933E+00 0.216E+03   -.423E+00 0.906E+00 -.216E+03   -.599E-01 0.524E-01 0.105E+01   -.965E-05 -.503E-05 -.962E-03
   -.257E+01 -.732E+00 0.214E+03   0.287E+01 0.946E+00 -.214E+03   -.258E+00 -.245E+00 0.101E+01   0.128E-04 0.671E-05 -.941E-03
   0.339E+01 -.752E+00 0.216E+03   -.360E+01 0.888E+00 -.215E+03   0.153E+00 -.110E+00 0.100E+01   -.129E-04 0.179E-04 -.953E-03
   0.152E+02 0.128E+02 -.133E+04   -.152E+02 -.127E+02 0.134E+04   -.231E-01 -.508E-01 -.109E+01   0.527E-05 0.341E-05 -.459E-03
   -.130E+02 0.449E+01 -.145E+04   0.130E+02 -.457E+01 0.145E+04   0.744E-01 0.825E-01 0.366E+00   -.500E-05 0.449E-05 -.466E-03
   -.795E+01 -.175E+02 -.145E+04   0.789E+01 0.177E+02 0.145E+04   0.568E-01 -.178E+00 0.118E+01   0.297E-05 -.566E-05 -.463E-03
   0.590E+01 -.816E+00 -.146E+04   -.586E+01 0.828E+00 0.146E+04   -.416E-01 -.748E-02 0.778E+00   -.305E-05 -.139E-05 -.474E-03
   0.120E+03 0.145E+03 -.128E+04   -.143E+03 -.173E+03 0.128E+04   0.231E+02 0.280E+02 -.708E+01   -.192E-04 -.369E-04 0.686E-04
   -.694E+02 -.162E+03 -.134E+04   0.522E+02 0.202E+03 0.136E+04   0.174E+02 -.411E+02 -.151E+02   0.282E-04 0.227E-04 0.145E-03
   -.860E+02 0.273E+02 -.218E+03   0.930E+02 -.304E+02 0.218E+03   -.718E+01 0.333E+01 -.265E+00   0.914E-05 -.225E-05 0.220E-04
 -----------------------------------------------------------------------------------------------
   -.331E+02 0.999E+01 0.228E+02   0.000E+00 -.355E-14 0.483E-12   0.331E+02 -.999E+01 -.228E+02   0.179E-04 -.153E-04 -.752E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.005393     -0.005019     -1.022116
      4.15779      0.80017      8.00000         0.015627     -0.001713     -0.935914
      2.77186      3.20067      8.00000         0.021423      0.006949     -1.058996
      5.54372      3.20067      8.00000        -0.011027     -0.008505     -1.482358
      5.54372      1.60033     10.26321         0.013696     -0.039253      1.198168
      2.77186      1.60033     10.26321        -0.012685      0.025039      1.008296
      6.92965      4.00083     10.26321         0.043342     -0.029939      1.181720
      4.15779      4.00083     10.26321        -0.057808      0.025739      1.117340
      5.49663      0.00501     12.75446        -0.000818      0.002568      0.024745
      5.49948      4.80010     12.66157        -0.001268      0.003141      0.000572
      6.88143      2.40146     12.67682        -0.002358      0.003956      0.004893
      4.11424      2.40399     12.66516        -0.001580      0.004664     -0.000099
      8.24364      4.71278     14.77660         0.068168      0.175212      0.050674
      0.71539      0.93510     15.39450         0.161913     -0.345177     -0.110873
      1.61167      0.50627     15.41902        -0.231232      0.182337      0.023949
 -----------------------------------------------------------------------------------
    total drift:                               -0.000547      0.000472     -0.000492


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73568468 eV

  energy  without entropy=      -84.71157048  energy(sigma->0) =      -84.72362758
 d Force = 0.2188188E-02[-0.275E-02, 0.713E-02]  d Energy = 0.2113226E-02 0.750E-04
 d Force = 0.3868189E+01[ 0.382E+01, 0.392E+01]  d Ewald  = 0.3867758E+01 0.431E-03
 


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


    POTLOK:  cpu time      2.3339: real time      2.3345


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


 Finite differences progress:
  Degree of freedom:   5/  9
  Displacement:        1/  2
  Total:               9/ 18
      MLFF:  cpu time      0.0006: real time      0.0015
    WAVPRE:  cpu time      0.2915: real time      0.2916
    FEWALD:  cpu time      0.0088: real time      0.0088
    ORTHCH:  cpu time      0.2919: real time      0.2919
     LOOP+:  cpu time     95.8429: real time     95.8789


--------------------------------------- Ionic step       11  -------------------------------------------




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


    POTLOK:  cpu time      0.1113: real time      0.1114
    SETDIJ:  cpu time      2.1987: real time      2.1992
     EDDAV:  cpu time      1.2688: real time      1.2692
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2800: real time      0.2800
    MIXING:  cpu time      0.0671: real time      0.0671
    --------------------------------------------
      LOOP:  cpu time      3.9265: real time      3.9276

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3251483E-02  (-0.4740060E+00)
 number of electron     133.0000014 magnetization       1.1257489
 augmentation part       38.4924859 magnetization       0.5814764

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006432 electrons x Angstroem
 Tr[quadrupol]      -643.115780

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.148155 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61310E-01    rms(broyden)= 0.61079E-01
  rms(prec ) = 0.62828E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.71778202
  Ewald energy   TEWEN  =     28523.66594625
  -Hartree energ DENC   =    -38437.74573749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71298951
  PAW double counting   =     11448.72042952   -11144.18377689
  entropy T*S    EENTRO =        -0.02416278
  eigenvalues    EBANDS =      -486.17186262
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73243312 eV

  energy without entropy =      -84.70827034  energy(sigma->0) =      -84.72035173


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




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


    POTLOK:  cpu time      0.0906: real time      0.0907
    SETDIJ:  cpu time      2.2016: real time      2.2040
     EDDAV:  cpu time      1.3477: real time      1.3482
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2868: real time      0.2868
    MIXING:  cpu time      0.0677: real time      0.0677
    --------------------------------------------
      LOOP:  cpu time      3.9950: real time      3.9981

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.3502275E-02  (-0.6204427E-02)
 number of electron     133.0000014 magnetization       1.1248061
 augmentation part       38.4908655 magnetization       0.5835623

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006231 electrons x Angstroem
 Tr[quadrupol]      -643.122341

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.143528 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29551E-01    rms(broyden)= 0.29505E-01
  rms(prec ) = 0.30839E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1947
  1.1947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.71315465
  Ewald energy   TEWEN  =     28523.66594625
  -Hartree energ DENC   =    -38438.56776286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75342986
  PAW double counting   =     11453.41180308   -11148.88114123
  entropy T*S    EENTRO =        -0.02405283
  eigenvalues    EBANDS =      -485.38327167
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73593540 eV

  energy without entropy =      -84.71188257  energy(sigma->0) =      -84.72390898


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




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


    POTLOK:  cpu time      0.1020: real time      0.1021
    SETDIJ:  cpu time      2.2349: real time      2.2375
     EDDAV:  cpu time      1.3625: real time      1.3630
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2843: real time      0.2843
    MIXING:  cpu time      0.0696: real time      0.0697
    --------------------------------------------
      LOOP:  cpu time      4.0539: real time      4.0572

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.3992872E-03  (-0.4953311E-03)
 number of electron     133.0000014 magnetization       1.1247413
 augmentation part       38.4882692 magnetization       0.5802471

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.015174 electrons x Angstroem
 Tr[quadrupol]      -643.150577

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000038 eV
 added-field ion interaction          0.349542 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26073E-01    rms(broyden)= 0.26070E-01
  rms(prec ) = 0.34794E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9583
  1.4535  0.4632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.91913788
  Ewald energy   TEWEN  =     28523.66594625
  -Hartree energ DENC   =    -38439.18357204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75840557
  PAW double counting   =     11456.72023342   -11152.18994460
  entropy T*S    EENTRO =        -0.02456268
  eigenvalues    EBANDS =      -484.97793784
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73633469 eV

  energy without entropy =      -84.71177200  energy(sigma->0) =      -84.72405334


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




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


    POTLOK:  cpu time      0.1031: real time      0.1032
    SETDIJ:  cpu time      2.2209: real time      2.2217
     EDDAV:  cpu time      1.3448: real time      1.3458
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2884: real time      0.2885
    MIXING:  cpu time      0.0702: real time      0.0702
    --------------------------------------------
      LOOP:  cpu time      4.0280: real time      4.0301

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.7154194E-03  (-0.1410953E-02)
 number of electron     133.0000014 magnetization       1.1240835
 augmentation part       38.4873398 magnetization       0.5833829

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.002255 electrons x Angstroem
 Tr[quadrupol]      -643.151456

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction          0.051955 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30860E-01    rms(broyden)= 0.30857E-01
  rms(prec ) = 0.43544E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0090
  2.0356  0.8056  0.1858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.62158725
  Ewald energy   TEWEN  =     28523.66594625
  -Hartree energ DENC   =    -38439.56328122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.76524910
  PAW double counting   =     11457.72443034   -11153.19774250
  entropy T*S    EENTRO =        -0.02351736
  eigenvalues    EBANDS =      -484.30568132
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73705010 eV

  energy without entropy =      -84.71353275  energy(sigma->0) =      -84.72529142


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




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


    POTLOK:  cpu time      0.1033: real time      0.1035
    SETDIJ:  cpu time      2.2104: real time      2.2115
     EDDAV:  cpu time      1.3387: real time      1.3391
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3129: real time      0.3129
    MIXING:  cpu time      0.0706: real time      0.0706
    --------------------------------------------
      LOOP:  cpu time      4.0365: real time      4.0382

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1477132E-02  (-0.5278092E-03)
 number of electron     133.0000014 magnetization       1.1236420
 augmentation part       38.4874870 magnetization       0.5822683

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010396 electrons x Angstroem
 Tr[quadrupol]      -643.160952

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.239468 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64830E-02    rms(broyden)= 0.64817E-02
  rms(prec ) = 0.70148E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9470
  2.1910  0.8665  0.5437  0.1868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80908411
  Ewald energy   TEWEN  =     28523.66594625
  -Hartree energ DENC   =    -38439.68881620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.77071338
  PAW double counting   =     11459.38355682   -11154.86290911
  entropy T*S    EENTRO =        -0.02411434
  eigenvalues    EBANDS =      -484.36499323
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73557297 eV

  energy without entropy =      -84.71145863  energy(sigma->0) =      -84.72351580


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1115: real time      0.1116
    SETDIJ:  cpu time      2.2054: real time      2.2082
     EDDAV:  cpu time      1.3562: real time      1.3566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3004: real time      0.3005
    MIXING:  cpu time      0.0723: real time      0.0724
    --------------------------------------------
      LOOP:  cpu time      4.0464: real time      4.0498

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.3755711E-04  (-0.2890819E-04)
 number of electron     133.0000014 magnetization       1.1233405
 augmentation part       38.4873651 magnetization       0.5806920

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010416 electrons x Angstroem
 Tr[quadrupol]      -643.164854

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.239935 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42322E-02    rms(broyden)= 0.42316E-02
  rms(prec ) = 0.46348E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9219
  2.2545  1.0279  0.7544  0.1845  0.3883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80955081
  Ewald energy   TEWEN  =     28523.66594625
  -Hartree energ DENC   =    -38439.75522945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.76946112
  PAW double counting   =     11459.70073564   -11155.18107361
  entropy T*S    EENTRO =        -0.02408789
  eigenvalues    EBANDS =      -484.29679764
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73553542 eV

  energy without entropy =      -84.71144752  energy(sigma->0) =      -84.72349147


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1003: real time      0.1008
    SETDIJ:  cpu time      2.2232: real time      2.2254
     EDDAV:  cpu time      1.3495: real time      1.3500
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2980: real time      0.2981
    MIXING:  cpu time      0.0848: real time      0.0848
    --------------------------------------------
      LOOP:  cpu time      4.0565: real time      4.0597

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.3358022E-05  (-0.5618871E-05)
 number of electron     133.0000014 magnetization       1.1230989
 augmentation part       38.4879125 magnetization       0.5807127

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010860 electrons x Angstroem
 Tr[quadrupol]      -643.166182

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000020 eV
 added-field ion interaction          0.250177 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22301E-02    rms(broyden)= 0.22300E-02
  rms(prec ) = 0.23646E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9124
  2.2976  1.2902  0.8146  0.5299  0.1851  0.3569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81979102
  Ewald energy   TEWEN  =     28523.66594625
  -Hartree energ DENC   =    -38439.75841467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.76910117
  PAW double counting   =     11459.79338897   -11155.27473571
  entropy T*S    EENTRO =        -0.02409527
  eigenvalues    EBANDS =      -484.30247316
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73553206 eV

  energy without entropy =      -84.71143679  energy(sigma->0) =      -84.72348442


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1140: real time      0.1140
    SETDIJ:  cpu time      2.2184: real time      2.2189
     EDDAV:  cpu time      1.3458: real time      1.3461
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2739: real time      0.2740
    MIXING:  cpu time      0.0885: real time      0.0885
    --------------------------------------------
      LOOP:  cpu time      4.0411: real time      4.0421

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.1710774E-05  (-0.1454727E-05)
 number of electron     133.0000014 magnetization       1.1227976
 augmentation part       38.4881439 magnetization       0.5803099

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011232 electrons x Angstroem
 Tr[quadrupol]      -643.167674

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000021 eV
 added-field ion interaction          0.258727 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10896E-02    rms(broyden)= 0.10896E-02
  rms(prec ) = 0.11981E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9478
  2.3734  1.5663  0.9244  0.7784  0.1851  0.4622  0.3448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.82833953
  Ewald energy   TEWEN  =     28523.66594625
  -Hartree energ DENC   =    -38439.78746322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.76954524
  PAW double counting   =     11459.85058309   -11155.33241604
  entropy T*S    EENTRO =        -0.02412147
  eigenvalues    EBANDS =      -484.28190650
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73553377 eV

  energy without entropy =      -84.71141229  energy(sigma->0) =      -84.72347303


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1095: real time      0.1095
    SETDIJ:  cpu time      2.1945: real time      2.1950
     EDDAV:  cpu time      1.3357: real time      1.3361
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2736: real time      0.2738
    MIXING:  cpu time      0.0861: real time      0.0861
    --------------------------------------------
      LOOP:  cpu time      4.0001: real time      4.0012

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.5763730E-05  (-0.3596285E-06)
 number of electron     133.0000014 magnetization       1.1226133
 augmentation part       38.4881098 magnetization       0.5802360

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011677 electrons x Angstroem
 Tr[quadrupol]      -643.170348

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000023 eV
 added-field ion interaction          0.268975 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72492E-03    rms(broyden)= 0.72491E-03
  rms(prec ) = 0.95739E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9518
  2.4578  1.7458  1.1057  0.8125  0.1851  0.5312  0.4413  0.3349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.83858573
  Ewald energy   TEWEN  =     28523.66594625
  -Hartree energ DENC   =    -38439.84899843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.77016036
  PAW double counting   =     11459.92916189   -11155.41101920
  entropy T*S    EENTRO =        -0.02411731
  eigenvalues    EBANDS =      -484.23121818
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73553953 eV

  energy without entropy =      -84.71142223  energy(sigma->0) =      -84.72348088


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1084: real time      0.1088
    SETDIJ:  cpu time      2.1924: real time      2.1947
     EDDAV:  cpu time      1.3513: real time      1.3523
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2789: real time      0.2797
    MIXING:  cpu time      0.0922: real time      0.0925
    --------------------------------------------
      LOOP:  cpu time      4.0237: real time      4.0286

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.2689594E-05  (-0.1671658E-06)
 number of electron     133.0000014 magnetization       1.1224504
 augmentation part       38.4880679 magnetization       0.5799484

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011832 electrons x Angstroem
 Tr[quadrupol]      -643.171814

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000023 eV
 added-field ion interaction          0.272551 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37382E-03    rms(broyden)= 0.37381E-03
  rms(prec ) = 0.48366E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9535
  2.5250  1.9656  1.0916  0.8156  0.8156  0.1851  0.4650  0.3841  0.3336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.84216152
  Ewald energy   TEWEN  =     28523.66594625
  -Hartree energ DENC   =    -38439.88195710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.77038542
  PAW double counting   =     11459.94852206   -11155.43028035
  entropy T*S    EENTRO =        -0.02412486
  eigenvalues    EBANDS =      -484.20215451
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73554222 eV

  energy without entropy =      -84.71141736  energy(sigma->0) =      -84.72347979


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




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


    POTLOK:  cpu time      0.1103: real time      0.1104
    SETDIJ:  cpu time      2.1811: real time      2.1829
     EDDAV:  cpu time      1.2162: real time      1.2166
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2893: real time      0.2893
    MIXING:  cpu time      0.0957: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time      3.8932: real time      3.8956

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.3837049E-05  (-0.2694355E-07)
 number of electron     133.0000014 magnetization       1.1223362
 augmentation part       38.4880282 magnetization       0.5799768

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012077 electrons x Angstroem
 Tr[quadrupol]      -643.173504

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000024 eV
 added-field ion interaction          0.278203 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22524E-03    rms(broyden)= 0.22522E-03
  rms(prec ) = 0.34394E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9427
  2.5796  2.0431  1.0475  1.0475  0.8218  0.1851  0.5506  0.4601  0.3609  0.3306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.84781226
  Ewald energy   TEWEN  =     28523.66594625
  -Hartree energ DENC   =    -38439.91633349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.77054116
  PAW double counting   =     11459.95422122   -11155.43593713
  entropy T*S    EENTRO =        -0.02411364
  eigenvalues    EBANDS =      -484.17364204
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73554606 eV

  energy without entropy =      -84.71143241  energy(sigma->0) =      -84.72348924


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1541: real time      0.1543
    SETDIJ:  cpu time      2.1650: real time      2.1663
     EDDAV:  cpu time      1.0938: real time      1.0942
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2697: real time      0.2697
    MIXING:  cpu time      0.0916: real time      0.0916
    --------------------------------------------
      LOOP:  cpu time      3.7747: real time      3.7767

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.2197834E-05  (-0.1209024E-07)
 number of electron     133.0000014 magnetization       1.1221715
 augmentation part       38.4880518 magnetization       0.5797099

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012217 electrons x Angstroem
 Tr[quadrupol]      -643.174407

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000025 eV
 added-field ion interaction          0.281430 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16552E-03    rms(broyden)= 0.16551E-03
  rms(prec ) = 0.25473E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9514
  2.6301  2.1405  1.1903  1.1903  0.7855  0.7855  0.1851  0.5078  0.4041  0.3384
  0.3073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.85103914
  Ewald energy   TEWEN  =     28523.66594625
  -Hartree energ DENC   =    -38439.93358947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.77068192
  PAW double counting   =     11459.94996810   -11155.43171777
  entropy T*S    EENTRO =        -0.02411950
  eigenvalues    EBANDS =      -484.15971628
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73554826 eV

  energy without entropy =      -84.71142876  energy(sigma->0) =      -84.72348851


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1215: real time      0.1216
    SETDIJ:  cpu time      2.1513: real time      2.1522
     EDDAV:  cpu time      1.1786: real time      1.1791
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2682: real time      0.2683
    MIXING:  cpu time      0.0933: real time      0.0933
    --------------------------------------------
      LOOP:  cpu time      3.8134: real time      3.8150

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3803165E-05  (-0.1676848E-07)
 number of electron     133.0000014 magnetization       1.1219932
 augmentation part       38.4880503 magnetization       0.5796506

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012504 electrons x Angstroem
 Tr[quadrupol]      -643.176085

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000026 eV
 added-field ion interaction          0.288046 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18917E-03    rms(broyden)= 0.18917E-03
  rms(prec ) = 0.30850E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9780
  2.6535  2.3167  1.4732  1.2916  0.8905  0.8014  0.1851  0.6065  0.4824  0.3953
  0.3387  0.3005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.85765402
  Ewald energy   TEWEN  =     28523.66594625
  -Hartree energ DENC   =    -38439.96397876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.77084617
  PAW double counting   =     11459.94410143   -11155.42586935
  entropy T*S    EENTRO =        -0.02411668
  eigenvalues    EBANDS =      -484.13609451
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73555206 eV

  energy without entropy =      -84.71143538  energy(sigma->0) =      -84.72349372


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




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1082: real time      0.1083
    SETDIJ:  cpu time      2.1548: real time      2.1556
     EDDAV:  cpu time      1.1340: real time      1.1345
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2963: real time      0.2963
    MIXING:  cpu time      0.0965: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      3.7905: real time      3.7918

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.3284862E-05  (-0.8251484E-08)
 number of electron     133.0000014 magnetization       1.1217978
 augmentation part       38.4880399 magnetization       0.5794346

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012785 electrons x Angstroem
 Tr[quadrupol]      -643.177790

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000027 eV
 added-field ion interaction          0.294510 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19438E-03    rms(broyden)= 0.19437E-03
  rms(prec ) = 0.31673E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0217
  3.0519  2.4745  1.7381  1.2541  0.9871  0.7820  0.7820  0.1851  0.5273  0.4648
  0.3908  0.3389  0.3048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.86411650
  Ewald energy   TEWEN  =     28523.66594625
  -Hartree energ DENC   =    -38439.99330547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.77096249
  PAW double counting   =     11459.93612606   -11155.41788222
  entropy T*S    EENTRO =        -0.02411766
  eigenvalues    EBANDS =      -484.11336065
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73555534 eV

  energy without entropy =      -84.71143769  energy(sigma->0) =      -84.72349652


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




--------------------------------------- Iteration     11(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1140: real time      0.1140
    SETDIJ:  cpu time      2.1945: real time      2.1950
     EDDAV:  cpu time      1.1856: real time      1.1861
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2742: real time      0.2742
    MIXING:  cpu time      0.0945: real time      0.0945
    --------------------------------------------
      LOOP:  cpu time      3.8634: real time      3.8644

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2908462E-05  (-0.1181538E-07)
 number of electron     133.0000014 magnetization       1.1216732
 augmentation part       38.4880411 magnetization       0.5793366

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013070 electrons x Angstroem
 Tr[quadrupol]      -643.179655

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000028 eV
 added-field ion interaction          0.301075 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12796E-03    rms(broyden)= 0.12796E-03
  rms(prec ) = 0.20573E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0621
  3.6619  2.5058  1.8545  1.2466  1.1275  0.8544  0.8544  0.1851  0.5458  0.5458
  0.4532  0.3913  0.3385  0.3044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.87067995
  Ewald energy   TEWEN  =     28523.66594625
  -Hartree energ DENC   =    -38440.02432810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.77111105
  PAW double counting   =     11459.92813848   -11155.40990671
  entropy T*S    EENTRO =        -0.02411646
  eigenvalues    EBANDS =      -484.08904205
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73555825 eV

  energy without entropy =      -84.71144179  energy(sigma->0) =      -84.72350002


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




--------------------------------------- Iteration     11(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1104
    SETDIJ:  cpu time      2.1992: real time      2.1997
     EDDAV:  cpu time      1.0873: real time      1.0875
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2744: real time      0.2745
    MIXING:  cpu time      0.0998: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time      3.7716: real time      3.7726

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1600012E-05  (-0.5721924E-08)
 number of electron     133.0000014 magnetization       1.1215769
 augmentation part       38.4880422 magnetization       0.5792454

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013243 electrons x Angstroem
 Tr[quadrupol]      -643.180849

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000029 eV
 added-field ion interaction          0.305057 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71426E-04    rms(broyden)= 0.71423E-04
  rms(prec ) = 0.11033E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1377
  4.6218  2.5419  2.0276  1.5118  1.2373  0.8864  0.8055  0.8055  0.1851  0.5545
  0.4607  0.4028  0.3806  0.3387  0.3048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.87466162
  Ewald energy   TEWEN  =     28523.66594625
  -Hartree energ DENC   =    -38440.04294743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.77119762
  PAW double counting   =     11459.92452551   -11155.40630392
  entropy T*S    EENTRO =        -0.02411579
  eigenvalues    EBANDS =      -484.07448307
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73555985 eV

  energy without entropy =      -84.71144406  energy(sigma->0) =      -84.72350196


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




--------------------------------------- Iteration     11(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1085: real time      0.1086
    SETDIJ:  cpu time      2.2018: real time      2.2021
     EDDAV:  cpu time      1.0628: real time      1.0631
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2747: real time      0.2748
    MIXING:  cpu time      0.0861: real time      0.0861
    --------------------------------------------
      LOOP:  cpu time      3.7347: real time      3.7354

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.1511362E-05  (-0.3367337E-08)
 number of electron     133.0000014 magnetization       1.1215349
 augmentation part       38.4880393 magnetization       0.5792304

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013380 electrons x Angstroem
 Tr[quadrupol]      -643.181835

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000030 eV
 added-field ion interaction          0.308209 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34976E-04    rms(broyden)= 0.34973E-04
  rms(prec ) = 0.50476E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1937
  5.5195  2.6064  2.2403  1.7528  1.1785  0.9213  0.8393  0.8393  0.1851  0.5762
  0.5762  0.4610  0.3977  0.3043  0.3383  0.3632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.87781309
  Ewald energy   TEWEN  =     28523.66594625
  -Hartree energ DENC   =    -38440.05587559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.77123804
  PAW double counting   =     11459.92375690   -11155.40553363
  entropy T*S    EENTRO =        -0.02411461
  eigenvalues    EBANDS =      -484.06475117
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73556136 eV

  energy without entropy =      -84.71144676  energy(sigma->0) =      -84.72350406


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




--------------------------------------- Iteration     11(  18)  ---------------------------------------


    POTLOK:  cpu time      0.1096: real time      0.1097
    SETDIJ:  cpu time      2.2019: real time      2.2023
     EDDAV:  cpu time      1.0792: real time      1.0794
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2797: real time      0.2797
    MIXING:  cpu time      0.0884: real time      0.0884
    --------------------------------------------
      LOOP:  cpu time      3.7593: real time      3.7602

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.5916881E-06  (-0.6639763E-09)
 number of electron     133.0000014 magnetization       1.1215174
 augmentation part       38.4880397 magnetization       0.5792134

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013435 electrons x Angstroem
 Tr[quadrupol]      -643.182271

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000030 eV
 added-field ion interaction          0.309484 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23313E-04    rms(broyden)= 0.23312E-04
  rms(prec ) = 0.31470E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1949
  5.8957  2.6817  2.3596  1.8431  1.1339  0.8913  0.8913  0.8962  0.6262  0.6262
  0.1851  0.4669  0.4318  0.3906  0.3044  0.3378  0.3508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.87908723
  Ewald energy   TEWEN  =     28523.66594625
  -Hartree energ DENC   =    -38440.06007475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.77123969
  PAW double counting   =     11459.92400370   -11155.40577564
  entropy T*S    EENTRO =        -0.02411460
  eigenvalues    EBANDS =      -484.06183319
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73556196 eV

  energy without entropy =      -84.71144735  energy(sigma->0) =      -84.72350465


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




--------------------------------------- Iteration     11(  19)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1107
    SETDIJ:  cpu time      2.1991: real time      2.1996
     EDDAV:  cpu time      1.0449: real time      1.0452
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2791: real time      0.2791
    MIXING:  cpu time      0.0897: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time      3.7239: real time      3.7248

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.3743771E-06  (-0.1748763E-09)
 number of electron     133.0000014 magnetization       1.1214919
 augmentation part       38.4880403 magnetization       0.5791859

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013453 electrons x Angstroem
 Tr[quadrupol]      -643.182478

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000030 eV
 added-field ion interaction          0.309907 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17051E-04    rms(broyden)= 0.17051E-04
  rms(prec ) = 0.25116E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2341
  6.2757  2.8122  2.4684  1.8871  1.1336  1.1336  1.1553  0.8322  0.8322  0.7039
  0.1851  0.5188  0.4764  0.4154  0.3931  0.3044  0.3475  0.3381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.87951089
  Ewald energy   TEWEN  =     28523.66594625
  -Hartree energ DENC   =    -38440.06104003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.77122790
  PAW double counting   =     11459.92503070   -11155.40679838
  entropy T*S    EENTRO =        -0.02411489
  eigenvalues    EBANDS =      -484.06128412
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73556233 eV

  energy without entropy =      -84.71144744  energy(sigma->0) =      -84.72350489


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




--------------------------------------- Iteration     11(  20)  ---------------------------------------


    POTLOK:  cpu time      0.1097: real time      0.1098
    SETDIJ:  cpu time      2.1985: real time      2.1996
     EDDAV:  cpu time      1.0243: real time      1.0247
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2778: real time      0.2778
    MIXING:  cpu time      0.0918: real time      0.0919
    --------------------------------------------
      LOOP:  cpu time      3.7028: real time      3.7044

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.4504764E-06  (-0.2605804E-09)
 number of electron     133.0000014 magnetization       1.1214765
 augmentation part       38.4880420 magnetization       0.5791761

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013473 electrons x Angstroem
 Tr[quadrupol]      -643.182795

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000030 eV
 added-field ion interaction          0.310346 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82406E-05    rms(broyden)= 0.82380E-05
  rms(prec ) = 0.10926E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2732
  6.5798  3.1265  2.4997  1.9485  1.6908  1.1087  1.1087  1.0139  0.7726  0.7726
  0.1851  0.5939  0.5245  0.4698  0.4132  0.3912  0.3044  0.3380  0.3487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.87994964
  Ewald energy   TEWEN  =     28523.66594625
  -Hartree energ DENC   =    -38440.06278532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.77121691
  PAW double counting   =     11459.92646444   -11155.40822752
  entropy T*S    EENTRO =        -0.02411448
  eigenvalues    EBANDS =      -484.05997206
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73556278 eV

  energy without entropy =      -84.71144830  energy(sigma->0) =      -84.72350554


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




--------------------------------------- Iteration     11(  21)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.2128: real time      2.2134
     EDDAV:  cpu time      1.0722: real time      1.0725
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2872: real time      0.2872
    MIXING:  cpu time      0.0963: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      3.7800: real time      3.7811

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.2763481E-06  (-0.1465485E-09)
 number of electron     133.0000014 magnetization       1.1214663
 augmentation part       38.4880402 magnetization       0.5791721

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013477 electrons x Angstroem
 Tr[quadrupol]      -643.183019

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000030 eV
 added-field ion interaction          0.310440 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90061E-05    rms(broyden)= 0.90058E-05
  rms(prec ) = 0.11973E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2857
  6.9447  3.2977  2.5312  1.9510  1.9510  1.1174  1.1174  1.0529  0.7941  0.7941
  0.1851  0.6241  0.6241  0.4843  0.4506  0.4096  0.3950  0.3044  0.3379  0.3483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.88004324
  Ewald energy   TEWEN  =     28523.66594625
  -Hartree energ DENC   =    -38440.06395219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.77120724
  PAW double counting   =     11459.92776717   -11155.40952354
  entropy T*S    EENTRO =        -0.02411429
  eigenvalues    EBANDS =      -484.05889630
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73556306 eV

  energy without entropy =      -84.71144877  energy(sigma->0) =      -84.72350591


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




--------------------------------------- Iteration     11(  22)  ---------------------------------------


    POTLOK:  cpu time      0.1129: real time      0.1130
    SETDIJ:  cpu time      2.2110: real time      2.2115
     EDDAV:  cpu time      1.0772: real time      1.0775
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.4016: real time      3.4026

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.9612995E-07  (-0.3571109E-10)
 number of electron     133.0000014 magnetization       1.1214663
 augmentation part       38.4880402 magnetization       0.5791721

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013479 electrons x Angstroem
 Tr[quadrupol]      -643.183144

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000030 eV
 added-field ion interaction          0.310495 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.88009808
  Ewald energy   TEWEN  =     28523.66594625
  -Hartree energ DENC   =    -38440.06491845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.77120811
  PAW double counting   =     11459.92799192   -11155.40974805
  entropy T*S    EENTRO =        -0.02411427
  eigenvalues    EBANDS =      -484.05798609
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73556315 eV

  energy without entropy =      -84.71144888  energy(sigma->0) =      -84.72350602


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.5429       2 -73.5613       3 -73.5604       4 -73.5728       5 -73.9339
       6 -73.7717       7 -73.9214       8 -73.9364       9 -74.4243      10 -73.4637
      11 -73.4943      12 -73.4371      13 -76.5681      14 -76.9974      15 -39.9221
 
 
 
 E-fermi :   0.2477     XC(G=0):  -5.8578     alpha+bet : -5.8259

 val. band max:        0.2261714697   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2477898219   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216183522
 Fermi energy:         0.2476816663

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1420      1.00000
      2     -16.2638      1.00000
      3      -9.0117      1.00000
      4      -8.2972      1.00000
      5      -7.3745      1.00000
      6      -6.8882      1.00000
      7      -6.4361      1.00000
      8      -6.3950      1.00000
      9      -6.3865      1.00000
     10      -6.2345      1.00000
     11      -6.1653      1.00000
     12      -6.1613      1.00000
     13      -6.0329      1.00000
     14      -5.7719      1.00000
     15      -5.7323      1.00000
     16      -5.7190      1.00000
     17      -5.6650      1.00000
     18      -5.5464      1.00000
     19      -5.5134      1.00000
     20      -5.3836      1.00000
     21      -4.2056      1.00000
     22      -3.9917      1.00000
     23      -3.9585      1.00000
     24      -3.7872      1.00000
     25      -3.7708      1.00000
     26      -3.7415      1.00000
     27      -3.5827      1.00000
     28      -3.4507      1.00000
     29      -3.4489      1.00000
     30      -3.1395      1.00000
     31      -3.1285      1.00000
     32      -3.0216      1.00000
     33      -3.0167      1.00000
     34      -2.9431      1.00000
     35      -2.7180      1.00000
     36      -2.6954      1.00000
     37      -2.6539      1.00000
     38      -2.5044      1.00000
     39      -2.2103      1.00000
     40      -2.0829      1.00000
     41      -1.9718      1.00000
     42      -1.4852      1.00000
     43      -1.3291      1.00000
     44      -1.2419      1.00000
     45      -1.2395      1.00000
     46      -1.1985      1.00000
     47      -1.1931      1.00000
     48      -1.1610      1.00000
     49      -0.9940      1.00000
     50      -0.8439      1.00000
     51      -0.6042      1.00000
     52      -0.5297      1.00000
     53      -0.3829      1.00000
     54      -0.1937      1.00000
     55      -0.1676      1.00000
     56      -0.0830      1.00000
     57      -0.0183      1.00000
     58      -0.0135      1.00000
     59       0.0510      1.00000
     60       0.0847      1.00000
     61       0.2262      0.72854
     62       0.2478      0.49878
     63       0.2576      0.38900
     64       0.4244      0.00000
     65       0.4330      0.00000
     66       0.5151      0.00000
     67       0.5724      0.00000
     68       0.5745      0.00000
     69       0.5771      0.00000
     70       0.6391      0.00000
     71       1.1667      0.00000
     72       1.2484      0.00000
     73       1.3671      0.00000
     74       1.6594      0.00000
     75       2.7557      0.00000
     76       2.8902      0.00000
     77       2.9455      0.00000
     78       2.9774      0.00000
     79       2.9850      0.00000
     80       3.0227      0.00000
     81       4.6071      0.00000
     82       5.5222      0.00000
     83       5.8703      0.00000
     84       5.9878      0.00000
     85       6.0608      0.00000
     86       6.1495      0.00000
     87       6.2401      0.00000
     88       6.3086      0.00000
     89       6.4931      0.00000
     90       6.6011      0.00000
     91       6.9987      0.00000
     92       7.0671      0.00000
     93       7.8404      0.00000
     94       7.9874      0.00000
     95       8.6891      0.00000
     96       9.3692      0.00000
     97       9.6709      0.00000
     98       9.9904      0.00000
     99      10.1008      0.00000
    100      10.5198      0.00000
    101      10.7875      0.00000
    102      10.9071      0.00000
    103      11.0309      0.00000
    104      11.2467      0.00000
    105      11.3113      0.00000
    106      11.3186      0.00000
    107      11.3804      0.00000
    108      11.6863      0.00000
    109      11.7987      0.00000
    110      11.9620      0.00000
    111      12.1614      0.00000
    112      12.2117      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1411      1.00000
      2     -16.2666      1.00000
      3      -8.3282      1.00000
      4      -7.1808      1.00000
      5      -7.1301      1.00000
      6      -6.2370      1.00000
      7      -5.9099      1.00000
      8      -5.8057      1.00000
      9      -5.6900      1.00000
     10      -5.5249      1.00000
     11      -5.4429      1.00000
     12      -5.3233      1.00000
     13      -5.2921      1.00000
     14      -5.1482      1.00000
     15      -5.0994      1.00000
     16      -4.8457      1.00000
     17      -4.8229      1.00000
     18      -4.6040      1.00000
     19      -4.5300      1.00000
     20      -4.4326      1.00000
     21      -4.4050      1.00000
     22      -4.0976      1.00000
     23      -4.0629      1.00000
     24      -4.0014      1.00000
     25      -3.9645      1.00000
     26      -3.8850      1.00000
     27      -3.8349      1.00000
     28      -3.6047      1.00000
     29      -3.5226      1.00000
     30      -3.4050      1.00000
     31      -3.2586      1.00000
     32      -3.1988      1.00000
     33      -3.1602      1.00000
     34      -3.1036      1.00000
     35      -3.0123      1.00000
     36      -2.9336      1.00000
     37      -2.8712      1.00000
     38      -2.8388      1.00000
     39      -2.7714      1.00000
     40      -2.7383      1.00000
     41      -2.7127      1.00000
     42      -2.6063      1.00000
     43      -2.4698      1.00000
     44      -2.4286      1.00000
     45      -2.3542      1.00000
     46      -2.0577      1.00000
     47      -1.9797      1.00000
     48      -1.9672      1.00000
     49      -1.8816      1.00000
     50      -1.6938      1.00000
     51      -1.6632      1.00000
     52      -1.5620      1.00000
     53      -1.5554      1.00000
     54      -1.4504      1.00000
     55      -1.4040      1.00000
     56      -1.2867      1.00000
     57      -1.2672      1.00000
     58      -1.1370      1.00000
     59      -0.9730      1.00000
     60      -0.8290      1.00000
     61      -0.7268      1.00000
     62      -0.6528      1.00000
     63      -0.5905      1.00000
     64      -0.4185      1.00000
     65      -0.3012      1.00000
     66      -0.0340      1.00000
     67      -0.0014      1.00000
     68       0.1414      0.99868
     69       0.2249      0.74049
     70       0.2945      0.09279
     71       0.6824      0.00000
     72       1.6316      0.00000
     73       2.1875      0.00000
     74       2.2536      0.00000
     75       2.2912      0.00000
     76       3.0741      0.00000
     77       3.1560      0.00000
     78       4.4965      0.00000
     79       4.8581      0.00000
     80       4.9846      0.00000
     81       5.0833      0.00000
     82       5.7769      0.00000
     83       6.3079      0.00000
     84       7.0293      0.00000
     85       7.4138      0.00000
     86       7.5639      0.00000
     87       7.6316      0.00000
     88       7.6374      0.00000
     89       7.7134      0.00000
     90       8.1067      0.00000
     91       8.1601      0.00000
     92       8.1818      0.00000
     93       8.3618      0.00000
     94       8.8803      0.00000
     95       9.0965      0.00000
     96       9.5738      0.00000
     97       9.6413      0.00000
     98       9.6800      0.00000
     99       9.7760      0.00000
    100       9.9951      0.00000
    101      10.1037      0.00000
    102      10.1749      0.00000
    103      10.5549      0.00000
    104      10.7610      0.00000
    105      10.9210      0.00000
    106      11.1440      0.00000
    107      11.6212      0.00000
    108      11.6574      0.00000
    109      11.9070      0.00000
    110      12.2412      0.00000
    111      12.4770      0.00000
    112      12.6085      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.1405      1.00000
      2     -16.2726      1.00000
      3      -8.3075      1.00000
      4      -7.1678      1.00000
      5      -7.1272      1.00000
      6      -6.1921      1.00000
      7      -5.9162      1.00000
      8      -5.8537      1.00000
      9      -5.6083      1.00000
     10      -5.4918      1.00000
     11      -5.4341      1.00000
     12      -5.3201      1.00000
     13      -5.3176      1.00000
     14      -5.1572      1.00000
     15      -5.1148      1.00000
     16      -4.8446      1.00000
     17      -4.8231      1.00000
     18      -4.5881      1.00000
     19      -4.5334      1.00000
     20      -4.4404      1.00000
     21      -4.4146      1.00000
     22      -4.1206      1.00000
     23      -4.0430      1.00000
     24      -4.0101      1.00000
     25      -3.9551      1.00000
     26      -3.9321      1.00000
     27      -3.8389      1.00000
     28      -3.6483      1.00000
     29      -3.5222      1.00000
     30      -3.4354      1.00000
     31      -3.2747      1.00000
     32      -3.2096      1.00000
     33      -3.1921      1.00000
     34      -3.1354      1.00000
     35      -3.0225      1.00000
     36      -2.8765      1.00000
     37      -2.8423      1.00000
     38      -2.7928      1.00000
     39      -2.7687      1.00000
     40      -2.7461      1.00000
     41      -2.7209      1.00000
     42      -2.5923      1.00000
     43      -2.4963      1.00000
     44      -2.4185      1.00000
     45      -2.3327      1.00000
     46      -2.0000      1.00000
     47      -1.9793      1.00000
     48      -1.9255      1.00000
     49      -1.8192      1.00000
     50      -1.7658      1.00000
     51      -1.6495      1.00000
     52      -1.5626      1.00000
     53      -1.5421      1.00000
     54      -1.4606      1.00000
     55      -1.4377      1.00000
     56      -1.3859      1.00000
     57      -1.2791      1.00000
     58      -1.1461      1.00000
     59      -1.1006      1.00000
     60      -0.7125      1.00000
     61      -0.6996      1.00000
     62      -0.6487      1.00000
     63      -0.5924      1.00000
     64      -0.4623      1.00000
     65      -0.2839      1.00000
     66      -0.0488      1.00000
     67       0.0119      1.00000
     68       0.1189      0.99986
     69       0.1992      0.91482
     70       0.3155      0.02756
     71       0.6526      0.00000
     72       1.6631      0.00000
     73       2.2270      0.00000
     74       2.2754      0.00000
     75       2.3036      0.00000
     76       3.1164      0.00000
     77       3.1523      0.00000
     78       4.3239      0.00000
     79       4.7916      0.00000
     80       4.9246      0.00000
     81       5.1124      0.00000
     82       5.8137      0.00000
     83       6.4486      0.00000
     84       6.8504      0.00000
     85       7.4290      0.00000
     86       7.5876      0.00000
     87       7.6522      0.00000
     88       7.6848      0.00000
     89       7.6978      0.00000
     90       7.9705      0.00000
     91       8.1436      0.00000
     92       8.2086      0.00000
     93       8.4850      0.00000
     94       8.8184      0.00000
     95       9.1719      0.00000
     96       9.5300      0.00000
     97       9.6269      0.00000
     98       9.6751      0.00000
     99       9.7619      0.00000
    100       9.9748      0.00000
    101      10.0815      0.00000
    102      10.3315      0.00000
    103      10.5370      0.00000
    104      10.7757      0.00000
    105      10.9885      0.00000
    106      11.2704      0.00000
    107      11.4941      0.00000
    108      11.7867      0.00000
    109      11.9381      0.00000
    110      12.2782      0.00000
    111      12.5591      0.00000
    112      12.6482      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.1409      1.00000
      2     -16.2689      1.00000
      3      -8.3222      1.00000
      4      -7.1633      1.00000
      5      -7.1340      1.00000
      6      -6.2049      1.00000
      7      -5.8962      1.00000
      8      -5.8589      1.00000
      9      -5.6642      1.00000
     10      -5.5015      1.00000
     11      -5.4178      1.00000
     12      -5.3187      1.00000
     13      -5.2906      1.00000
     14      -5.1347      1.00000
     15      -5.1024      1.00000
     16      -4.8452      1.00000
     17      -4.8216      1.00000
     18      -4.6104      1.00000
     19      -4.5400      1.00000
     20      -4.4445      1.00000
     21      -4.4068      1.00000
     22      -4.0911      1.00000
     23      -4.0679      1.00000
     24      -4.0043      1.00000
     25      -3.9603      1.00000
     26      -3.9117      1.00000
     27      -3.8526      1.00000
     28      -3.6188      1.00000
     29      -3.5342      1.00000
     30      -3.4181      1.00000
     31      -3.2727      1.00000
     32      -3.2044      1.00000
     33      -3.1798      1.00000
     34      -3.1252      1.00000
     35      -3.0143      1.00000
     36      -2.8755      1.00000
     37      -2.8531      1.00000
     38      -2.8361      1.00000
     39      -2.7704      1.00000
     40      -2.7525      1.00000
     41      -2.7264      1.00000
     42      -2.5977      1.00000
     43      -2.4878      1.00000
     44      -2.4267      1.00000
     45      -2.3346      1.00000
     46      -2.0531      1.00000
     47      -1.9785      1.00000
     48      -1.9643      1.00000
     49      -1.8384      1.00000
     50      -1.6879      1.00000
     51      -1.6347      1.00000
     52      -1.5810      1.00000
     53      -1.5536      1.00000
     54      -1.4509      1.00000
     55      -1.4139      1.00000
     56      -1.3834      1.00000
     57      -1.2746      1.00000
     58      -1.1484      1.00000
     59      -1.0774      1.00000
     60      -0.7437      1.00000
     61      -0.6921      1.00000
     62      -0.6346      1.00000
     63      -0.5887      1.00000
     64      -0.4302      1.00000
     65      -0.3268      1.00000
     66      -0.0359      1.00000
     67       0.0163      1.00000
     68       0.1288      0.99961
     69       0.2160      0.81492
     70       0.3105      0.03782
     71       0.6371      0.00000
     72       1.7049      0.00000
     73       2.1825      0.00000
     74       2.2461      0.00000
     75       2.2984      0.00000
     76       3.0990      0.00000
     77       3.1620      0.00000
     78       4.4790      0.00000
     79       4.6910      0.00000
     80       4.9392      0.00000
     81       5.1558      0.00000
     82       5.6739      0.00000
     83       6.3760      0.00000
     84       6.9649      0.00000
     85       7.4868      0.00000
     86       7.5392      0.00000
     87       7.6105      0.00000
     88       7.6608      0.00000
     89       7.7188      0.00000
     90       8.0467      0.00000
     91       8.1691      0.00000
     92       8.1986      0.00000
     93       8.5375      0.00000
     94       8.9205      0.00000
     95       9.1339      0.00000
     96       9.5099      0.00000
     97       9.6421      0.00000
     98       9.7692      0.00000
     99       9.8248      0.00000
    100       9.9970      0.00000
    101      10.0517      0.00000
    102      10.3482      0.00000
    103      10.5297      0.00000
    104      10.8128      0.00000
    105      11.0773      0.00000
    106      11.2867      0.00000
    107      11.5424      0.00000
    108      11.6463      0.00000
    109      11.7512      0.00000
    110      12.2328      0.00000
    111      12.5148      0.00000
    112      12.6073      0.00000
 Fermi energy:         0.2476816663

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1352      1.00000
      2     -16.2525      1.00000
      3      -8.9967      1.00000
      4      -8.2910      1.00000
      5      -7.3672      1.00000
      6      -6.8427      1.00000
      7      -6.3699      1.00000
      8      -6.3130      1.00000
      9      -6.2999      1.00000
     10      -6.2036      1.00000
     11      -6.1334      1.00000
     12      -6.1285      1.00000
     13      -6.0102      1.00000
     14      -5.7475      1.00000
     15      -5.7133      1.00000
     16      -5.6919      1.00000
     17      -5.6475      1.00000
     18      -5.4894      1.00000
     19      -5.4579      1.00000
     20      -5.3452      1.00000
     21      -4.1881      1.00000
     22      -3.9695      1.00000
     23      -3.9359      1.00000
     24      -3.7241      1.00000
     25      -3.7095      1.00000
     26      -3.6762      1.00000
     27      -3.4966      1.00000
     28      -3.3334      1.00000
     29      -3.3296      1.00000
     30      -3.0925      1.00000
     31      -3.0769      1.00000
     32      -2.9910      1.00000
     33      -2.9891      1.00000
     34      -2.9013      1.00000
     35      -2.6550      1.00000
     36      -2.6261      1.00000
     37      -2.6015      1.00000
     38      -2.4735      1.00000
     39      -2.1816      1.00000
     40      -2.0581      1.00000
     41      -1.9430      1.00000
     42      -1.4503      1.00000
     43      -1.2521      1.00000
     44      -1.1983      1.00000
     45      -1.1714      1.00000
     46      -1.1497      1.00000
     47      -1.1304      1.00000
     48      -1.1176      1.00000
     49      -0.9200      1.00000
     50      -0.8050      1.00000
     51      -0.5707      1.00000
     52      -0.5045      1.00000
     53      -0.3446      1.00000
     54      -0.1254      1.00000
     55      -0.1030      1.00000
     56      -0.0312      1.00000
     57       0.0303      1.00000
     58       0.0349      1.00000
     59       0.1120      0.99994
     60       0.1502      0.99710
     61       0.3745      0.00017
     62       0.3806      0.00009
     63       0.3907      0.00003
     64       0.4657      0.00000
     65       0.4671      0.00000
     66       0.5663      0.00000
     67       0.6122      0.00000
     68       0.6517      0.00000
     69       0.6572      0.00000
     70       0.6657      0.00000
     71       1.1829      0.00000
     72       1.2548      0.00000
     73       1.3757      0.00000
     74       1.6749      0.00000
     75       2.7917      0.00000
     76       2.9351      0.00000
     77       2.9969      0.00000
     78       3.0110      0.00000
     79       3.0172      0.00000
     80       3.0725      0.00000
     81       4.6123      0.00000
     82       5.5291      0.00000
     83       5.8775      0.00000
     84       6.0057      0.00000
     85       6.0896      0.00000
     86       6.2084      0.00000
     87       6.2710      0.00000
     88       6.3344      0.00000
     89       6.5075      0.00000
     90       6.6489      0.00000
     91       7.0410      0.00000
     92       7.1156      0.00000
     93       7.8615      0.00000
     94       8.0047      0.00000
     95       8.7099      0.00000
     96       9.3793      0.00000
     97       9.6833      0.00000
     98      10.0017      0.00000
     99      10.1184      0.00000
    100      10.5302      0.00000
    101      10.8032      0.00000
    102      10.9218      0.00000
    103      11.0420      0.00000
    104      11.2603      0.00000
    105      11.3199      0.00000
    106      11.3252      0.00000
    107      11.3879      0.00000
    108      11.6926      0.00000
    109      11.8036      0.00000
    110      11.9635      0.00000
    111      12.1692      0.00000
    112      12.2117      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1343      1.00000
      2     -16.2553      1.00000
      3      -8.3227      1.00000
      4      -7.1611      1.00000
      5      -7.1081      1.00000
      6      -6.2264      1.00000
      7      -5.8917      1.00000
      8      -5.7841      1.00000
      9      -5.6671      1.00000
     10      -5.4727      1.00000
     11      -5.3872      1.00000
     12      -5.2789      1.00000
     13      -5.2545      1.00000
     14      -5.1019      1.00000
     15      -5.0553      1.00000
     16      -4.7609      1.00000
     17      -4.7243      1.00000
     18      -4.5456      1.00000
     19      -4.4878      1.00000
     20      -4.3998      1.00000
     21      -4.3677      1.00000
     22      -4.0670      1.00000
     23      -3.9923      1.00000
     24      -3.9381      1.00000
     25      -3.9109      1.00000
     26      -3.8285      1.00000
     27      -3.7717      1.00000
     28      -3.5595      1.00000
     29      -3.4686      1.00000
     30      -3.3749      1.00000
     31      -3.2215      1.00000
     32      -3.1506      1.00000
     33      -3.1337      1.00000
     34      -3.0593      1.00000
     35      -2.9862      1.00000
     36      -2.8941      1.00000
     37      -2.8307      1.00000
     38      -2.8082      1.00000
     39      -2.7342      1.00000
     40      -2.7017      1.00000
     41      -2.6842      1.00000
     42      -2.5585      1.00000
     43      -2.4246      1.00000
     44      -2.3608      1.00000
     45      -2.2757      1.00000
     46      -2.0075      1.00000
     47      -1.8870      1.00000
     48      -1.8610      1.00000
     49      -1.8361      1.00000
     50      -1.6476      1.00000
     51      -1.6293      1.00000
     52      -1.5333      1.00000
     53      -1.4950      1.00000
     54      -1.4151      1.00000
     55      -1.3502      1.00000
     56      -1.2441      1.00000
     57      -1.2271      1.00000
     58      -1.0786      1.00000
     59      -0.9109      1.00000
     60      -0.7802      1.00000
     61      -0.6668      1.00000
     62      -0.6054      1.00000
     63      -0.5086      1.00000
     64      -0.3657      1.00000
     65      -0.2446      1.00000
     66       0.0192      1.00000
     67       0.0570      1.00000
     68       0.2122      0.84201
     69       0.3471      0.00245
     70       0.3853      0.00005
     71       0.7294      0.00000
     72       1.6812      0.00000
     73       2.2397      0.00000
     74       2.3269      0.00000
     75       2.3527      0.00000
     76       3.0958      0.00000
     77       3.1924      0.00000
     78       4.5174      0.00000
     79       4.8841      0.00000
     80       5.0192      0.00000
     81       5.1085      0.00000
     82       5.8059      0.00000
     83       6.3157      0.00000
     84       7.0347      0.00000
     85       7.4225      0.00000
     86       7.5985      0.00000
     87       7.6430      0.00000
     88       7.6598      0.00000
     89       7.7264      0.00000
     90       8.1186      0.00000
     91       8.1694      0.00000
     92       8.2033      0.00000
     93       8.3845      0.00000
     94       8.9070      0.00000
     95       9.1107      0.00000
     96       9.5833      0.00000
     97       9.6517      0.00000
     98       9.6917      0.00000
     99       9.7938      0.00000
    100      10.0052      0.00000
    101      10.1115      0.00000
    102      10.1853      0.00000
    103      10.5653      0.00000
    104      10.7748      0.00000
    105      10.9215      0.00000
    106      11.1457      0.00000
    107      11.6329      0.00000
    108      11.6682      0.00000
    109      11.9168      0.00000
    110      12.2562      0.00000
    111      12.4930      0.00000
    112      12.6179      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.1337      1.00000
      2     -16.2613      1.00000
      3      -8.3019      1.00000
      4      -7.1489      1.00000
      5      -7.1056      1.00000
      6      -6.1811      1.00000
      7      -5.8969      1.00000
      8      -5.8361      1.00000
      9      -5.5830      1.00000
     10      -5.4474      1.00000
     11      -5.3733      1.00000
     12      -5.2847      1.00000
     13      -5.2731      1.00000
     14      -5.1147      1.00000
     15      -5.0693      1.00000
     16      -4.7578      1.00000
     17      -4.7190      1.00000
     18      -4.5336      1.00000
     19      -4.4881      1.00000
     20      -4.4046      1.00000
     21      -4.3767      1.00000
     22      -4.0946      1.00000
     23      -3.9787      1.00000
     24      -3.9401      1.00000
     25      -3.9107      1.00000
     26      -3.8710      1.00000
     27      -3.7720      1.00000
     28      -3.6050      1.00000
     29      -3.4752      1.00000
     30      -3.3887      1.00000
     31      -3.2502      1.00000
     32      -3.1766      1.00000
     33      -3.1420      1.00000
     34      -3.0829      1.00000
     35      -2.9937      1.00000
     36      -2.8341      1.00000
     37      -2.8070      1.00000
     38      -2.7582      1.00000
     39      -2.7346      1.00000
     40      -2.7154      1.00000
     41      -2.6861      1.00000
     42      -2.5497      1.00000
     43      -2.4537      1.00000
     44      -2.3530      1.00000
     45      -2.2576      1.00000
     46      -1.9182      1.00000
     47      -1.8729      1.00000
     48      -1.8474      1.00000
     49      -1.7867      1.00000
     50      -1.7268      1.00000
     51      -1.5963      1.00000
     52      -1.5399      1.00000
     53      -1.4821      1.00000
     54      -1.4204      1.00000
     55      -1.4042      1.00000
     56      -1.3364      1.00000
     57      -1.2303      1.00000
     58      -1.0908      1.00000
     59      -1.0427      1.00000
     60      -0.6556      1.00000
     61      -0.6160      1.00000
     62      -0.5987      1.00000
     63      -0.5448      1.00000
     64      -0.4061      1.00000
     65      -0.2238      1.00000
     66      -0.0017      1.00000
     67       0.0744      1.00000
     68       0.1859      0.95973
     69       0.3205      0.01970
     70       0.4001      0.00001
     71       0.7116      0.00000
     72       1.7130      0.00000
     73       2.2820      0.00000
     74       2.3435      0.00000
     75       2.3612      0.00000
     76       3.1455      0.00000
     77       3.1800      0.00000
     78       4.3389      0.00000
     79       4.8179      0.00000
     80       4.9608      0.00000
     81       5.1424      0.00000
     82       5.8389      0.00000
     83       6.4595      0.00000
     84       6.8559      0.00000
     85       7.4383      0.00000
     86       7.5953      0.00000
     87       7.6811      0.00000
     88       7.6983      0.00000
     89       7.7284      0.00000
     90       7.9765      0.00000
     91       8.1656      0.00000
     92       8.2274      0.00000
     93       8.5072      0.00000
     94       8.8434      0.00000
     95       9.1854      0.00000
     96       9.5386      0.00000
     97       9.6396      0.00000
     98       9.6898      0.00000
     99       9.7773      0.00000
    100       9.9814      0.00000
    101      10.0940      0.00000
    102      10.3374      0.00000
    103      10.5435      0.00000
    104      10.7894      0.00000
    105      10.9915      0.00000
    106      11.2738      0.00000
    107      11.5040      0.00000
    108      11.7988      0.00000
    109      11.9500      0.00000
    110      12.2934      0.00000
    111      12.5660      0.00000
    112      12.6591      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.1341      1.00000
      2     -16.2576      1.00000
      3      -8.3168      1.00000
      4      -7.1431      1.00000
      5      -7.1129      1.00000
      6      -6.1941      1.00000
      7      -5.8805      1.00000
      8      -5.8337      1.00000
      9      -5.6426      1.00000
     10      -5.4478      1.00000
     11      -5.3653      1.00000
     12      -5.2736      1.00000
     13      -5.2542      1.00000
     14      -5.0904      1.00000
     15      -5.0591      1.00000
     16      -4.7593      1.00000
     17      -4.7211      1.00000
     18      -4.5517      1.00000
     19      -4.4992      1.00000
     20      -4.4104      1.00000
     21      -4.3695      1.00000
     22      -4.0616      1.00000
     23      -3.9979      1.00000
     24      -3.9321      1.00000
     25      -3.9201      1.00000
     26      -3.8534      1.00000
     27      -3.7864      1.00000
     28      -3.5775      1.00000
     29      -3.4825      1.00000
     30      -3.3746      1.00000
     31      -3.2443      1.00000
     32      -3.1696      1.00000
     33      -3.1362      1.00000
     34      -3.0727      1.00000
     35      -2.9872      1.00000
     36      -2.8348      1.00000
     37      -2.8185      1.00000
     38      -2.8052      1.00000
     39      -2.7335      1.00000
     40      -2.7178      1.00000
     41      -2.6937      1.00000
     42      -2.5521      1.00000
     43      -2.4445      1.00000
     44      -2.3586      1.00000
     45      -2.2603      1.00000
     46      -2.0000      1.00000
     47      -1.8834      1.00000
     48      -1.8511      1.00000
     49      -1.8047      1.00000
     50      -1.6422      1.00000
     51      -1.5906      1.00000
     52      -1.5295      1.00000
     53      -1.5149      1.00000
     54      -1.4163      1.00000
     55      -1.3595      1.00000
     56      -1.3510      1.00000
     57      -1.2246      1.00000
     58      -1.0915      1.00000
     59      -1.0209      1.00000
     60      -0.6860      1.00000
     61      -0.6307      1.00000
     62      -0.5803      1.00000
     63      -0.5295      1.00000
     64      -0.3687      1.00000
     65      -0.2661      1.00000
     66       0.0144      1.00000
     67       0.0758      1.00000
     68       0.1958      0.92885
     69       0.3346      0.00699
     70       0.3999      0.00001
     71       0.6895      0.00000
     72       1.7555      0.00000
     73       2.2249      0.00000
     74       2.3260      0.00000
     75       2.3587      0.00000
     76       3.1245      0.00000
     77       3.1933      0.00000
     78       4.4983      0.00000
     79       4.7171      0.00000
     80       4.9700      0.00000
     81       5.1807      0.00000
     82       5.7053      0.00000
     83       6.3885      0.00000
     84       6.9706      0.00000
     85       7.4957      0.00000
     86       7.5475      0.00000
     87       7.6428      0.00000
     88       7.6829      0.00000
     89       7.7361      0.00000
     90       8.0523      0.00000
     91       8.1888      0.00000
     92       8.2212      0.00000
     93       8.5610      0.00000
     94       8.9453      0.00000
     95       9.1421      0.00000
     96       9.5246      0.00000
     97       9.6586      0.00000
     98       9.7788      0.00000
     99       9.8370      0.00000
    100      10.0125      0.00000
    101      10.0585      0.00000
    102      10.3502      0.00000
    103      10.5392      0.00000
    104      10.8258      0.00000
    105      11.0804      0.00000
    106      11.2898      0.00000
    107      11.5508      0.00000
    108      11.6580      0.00000
    109      11.7623      0.00000
    110      12.2487      0.00000
    111      12.5289      0.00000
    112      12.6154      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
 -6.620   0.004  -0.002  -0.007  -0.001  -6.719   0.003  -0.002
  0.004  -6.442   0.003  -0.003  -0.012   0.003  -6.546   0.003
 -0.002   0.003  -6.427   0.005  -0.002  -0.002   0.003  -6.532
 -0.007  -0.003   0.005  -6.444   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.619  -0.001  -0.012  -0.002
 -6.719   0.003  -0.002  -0.007  -0.001  -6.802   0.003  -0.002
  0.003  -6.546   0.003  -0.003  -0.012   0.003  -6.634   0.003
 -0.002   0.003  -6.532   0.005  -0.002  -0.002   0.003  -6.620
 -0.007  -0.003   0.005  -6.548   0.004  -0.006  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.718  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.003  -0.086
 -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   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.601   0.004   0.003  -0.006   0.001  -6.701   0.004   0.003
  0.004  -6.427   0.004  -0.001  -0.011   0.004  -6.532   0.003
  0.003   0.004  -6.405   0.005   0.001   0.003   0.003  -6.510
 -0.006  -0.001   0.005  -6.427   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.602   0.001  -0.011   0.001
 -6.701   0.004   0.003  -0.006   0.001  -6.784   0.004   0.003
  0.004  -6.532   0.003  -0.001  -0.011   0.004  -6.620   0.003
  0.003   0.003  -6.510   0.005   0.001   0.003   0.003  -6.599
 -0.006  -0.001   0.005  -6.531   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.702   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.058
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -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   0.006   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
  2.541   0.008  -0.044  -0.187  -0.004  -1.707  -0.005   0.029   0.010   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.615   0.078  -0.072  -0.202  -0.003  -2.681  -0.050   0.048   0.032   0.030  -0.011  -0.278  -0.006  -0.001   0.020
 -0.044   0.078   4.488   0.113  -0.027   0.031  -0.051  -2.937  -0.073   0.018   1.051  -0.175  -0.002  -0.375  -0.002   0.000
 -0.187  -0.072   0.113   4.569   0.004   0.024   0.048  -0.072  -2.650  -0.001   0.040  -0.018  -0.001  -0.005  -0.279  -0.000
 -0.004  -0.202  -0.027   0.004   2.546   0.003   0.020   0.017  -0.003  -1.710  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.707  -0.003   0.031   0.024   0.003   2.464   0.002  -0.020   0.105  -0.002   0.002   0.001  -0.000  -0.002   0.055  -0.000
 -0.005  -2.681  -0.051   0.048   0.020   0.002   2.631   0.033  -0.034   0.099  -0.016   0.004   0.265   0.004   0.001  -0.019
  0.029  -0.050  -2.937  -0.072   0.017  -0.020   0.033   3.165   0.047  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.010   0.048  -0.073  -2.650  -0.003   0.105  -0.034   0.047   2.610   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.032   0.018  -0.001  -1.710  -0.002   0.099  -0.012   0.001   2.466   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.030   1.051   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.191  -0.000   0.000
  0.001  -0.011  -0.175  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.000   0.265   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.375  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.279   0.001   0.055   0.001   0.001   0.266  -0.001  -0.000   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.020   0.000  -0.000   0.003  -0.000  -0.019  -0.000   0.000  -0.003   0.000  -0.000  -0.014  -0.000   0.000   0.001
 -0.000   0.000   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.023   0.140   0.026   0.058  -0.116  -0.014  -0.085  -0.015  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.023   0.067   0.012   0.032   0.014  -0.015  -0.037  -0.007  -0.020  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.140   0.012   0.190   0.005   0.089  -0.094  -0.007  -0.111  -0.003  -0.060   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.032   0.005   0.086   0.008  -0.017  -0.020  -0.003  -0.049  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.058   0.014   0.089   0.008   0.119  -0.040  -0.008  -0.055  -0.005  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.015  -0.094  -0.017  -0.040   0.067   0.009   0.056   0.009   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.014  -0.037  -0.007  -0.020  -0.008   0.009   0.016   0.004   0.013   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.085  -0.007  -0.111  -0.003  -0.055   0.056   0.004   0.059   0.002   0.036  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.020  -0.003  -0.049  -0.005   0.009   0.013   0.002   0.024   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.060  -0.005  -0.072   0.026   0.005   0.036   0.003   0.038  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.020  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   0.001  -0.003   0.002   0.000   0.003  -0.001   0.002  -0.001   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)        -0.179        -0.088
    CHARGE:  cpu time      0.3941: real time      0.3941
    FORLOC:  cpu time      0.0141: real time      0.0141
    FORNL :  cpu time      1.8996: real time      1.8999
    STRESS:  cpu time      3.2112: real time      3.2118
    FORCOR:  cpu time      0.0595: real time      0.0595
    FORHAR:  cpu time      0.0091: real time      0.0091
    MIXING:  cpu time      0.1292: real time      0.1292
    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   289.56963   289.56963   289.56963
  Ewald   35312.94789 35298.77983-42088.07724   130.59545   104.37400   102.92153
  Hartree 37502.32872 37516.78207-36579.04362    77.28579    53.65392    48.87097
  E(xc)    -592.12690  -592.28524  -598.23962     0.18872     0.21172     0.22372
  Local  -75132.81565-75141.87944 76223.09891  -193.97686  -146.27629  -138.75812
  n-local    -3.57765    -2.35023    -3.90218     3.89254     1.29996     1.32333
  augment   629.32109   629.24474   672.98706    -2.50537    -1.13556    -1.53746
  Kinetic  1975.19198  1982.73397  2093.69559   -15.83299   -11.92799   -13.05496
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.16089   -19.40466    10.08852    -0.35272     0.19976    -0.01099
  in kB     -56.19273   -56.90764    29.58640    -1.03442     0.58584    -0.03224
  external pressure =      -27.84 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
 -----------------------------------------------------------------------------------------------
   0.126E+00 0.338E-01 0.192E+04   -.140E+00 -.462E-01 -.192E+04   0.915E-02 0.667E-02 -.120E+01   -.233E-05 -.247E-05 0.570E-03
   -.672E-01 0.811E-01 0.192E+04   0.139E+00 -.879E-01 -.192E+04   -.564E-01 0.500E-02 -.110E+01   0.247E-05 -.335E-05 0.571E-03
   0.769E-01 -.109E+00 0.192E+04   -.375E-01 0.148E+00 -.192E+04   -.182E-01 -.314E-01 -.127E+01   -.641E-06 0.396E-05 0.570E-03
   -.770E-02 0.475E-02 0.192E+04   0.346E-01 -.134E-01 -.192E+04   -.386E-01 0.665E-03 -.207E+01   0.982E-06 0.151E-05 0.581E-03
   0.485E+00 0.243E+01 0.216E+03   -.493E+00 -.274E+01 -.215E+03   0.214E-01 0.265E+00 0.101E+01   -.825E-05 0.152E-04 0.108E-02
   0.475E+00 -.937E+00 0.216E+03   -.429E+00 0.912E+00 -.216E+03   -.588E-01 0.511E-01 0.105E+01   0.761E-05 -.180E-05 0.108E-02
   -.256E+01 -.719E+00 0.214E+03   0.286E+01 0.931E+00 -.214E+03   -.256E+00 -.240E+00 0.100E+01   -.136E-04 -.145E-05 0.107E-02
   0.338E+01 -.745E+00 0.216E+03   -.359E+01 0.879E+00 -.215E+03   0.152E+00 -.108E+00 0.998E+00   0.148E-04 -.116E-04 0.108E-02
   0.155E+02 0.125E+02 -.133E+04   -.155E+02 -.125E+02 0.134E+04   -.290E-01 -.658E-01 -.108E+01   0.184E-05 -.579E-05 0.568E-03
   -.132E+02 0.446E+01 -.145E+04   0.131E+02 -.453E+01 0.145E+04   0.749E-01 0.806E-01 0.344E+00   -.659E-05 -.682E-06 0.602E-03
   -.772E+01 -.174E+02 -.145E+04   0.766E+01 0.175E+02 0.145E+04   0.628E-01 -.167E+00 0.113E+01   -.353E-06 -.122E-05 0.578E-03
   0.571E+01 -.602E+00 -.146E+04   -.566E+01 0.612E+00 0.146E+04   -.441E-01 -.559E-02 0.764E+00   0.203E-05 0.649E-05 0.599E-03
   0.125E+03 0.148E+03 -.127E+04   -.150E+03 -.177E+03 0.128E+04   0.245E+02 0.287E+02 -.609E+01   0.148E-04 0.240E-04 -.762E-04
   -.731E+02 -.163E+03 -.135E+04   0.556E+02 0.205E+03 0.136E+04   0.173E+02 -.416E+02 -.161E+02   -.150E-04 -.231E-04 -.169E-03
   -.882E+02 0.258E+02 -.218E+03   0.961E+02 -.292E+02 0.218E+03   -.762E+01 0.323E+01 -.300E+00   -.119E-04 0.216E-05 -.288E-04
 -----------------------------------------------------------------------------------------------
   -.340E+02 0.989E+01 0.229E+02   -.142E-13 0.178E-13 0.512E-12   0.340E+02 -.989E+01 -.229E+02   -.141E-04 0.184E-05 0.868E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.005176     -0.005723     -1.023013
      4.15779      0.80017      8.00000         0.014967     -0.001789     -0.939457
      2.77186      3.20067      8.00000         0.021206      0.007173     -1.058893
      5.54372      3.20067      8.00000        -0.011609     -0.007995     -1.479478
      5.54372      1.60033     10.26321         0.013634     -0.040551      1.197577
      2.77186      1.60033     10.26321        -0.012368      0.025577      1.007462
      6.92965      4.00083     10.26321         0.043213     -0.028295      1.176104
      4.15779      4.00083     10.26321        -0.058141      0.026039      1.116405
      5.49663      0.00501     12.75446         0.000633      0.006538     -0.027205
      5.49948      4.80010     12.66157        -0.000741      0.003592     -0.000397
      6.88143      2.40146     12.67682        -0.000599      0.005189     -0.003775
      4.11424      2.40399     12.66516        -0.001426      0.004472      0.001093
      8.24364      4.71278     14.77660        -0.076717     -0.175397     -0.061715
      0.71539      0.90510     15.39450        -0.163371      0.357620      0.119506
      1.61167      0.50627     15.41902         0.236494     -0.176451     -0.024215
 -----------------------------------------------------------------------------------
    total drift:                               -0.000790     -0.000100     -0.000445


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73556315 eV

  energy  without entropy=      -84.71144888  energy(sigma->0) =      -84.72350602
 d Force =-0.1866470E-03[-0.107E-01, 0.104E-01]  d Energy =-0.1215308E-03-0.651E-04
 d Force =-0.6105170E+01[-0.614E+01,-0.607E+01]  d Ewald  =-0.6106036E+01 0.866E-03
 


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


    POTLOK:  cpu time      2.3559: real time      2.3566


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


 Finite differences progress:
  Degree of freedom:   5/  9
  Displacement:        2/  2
  Total:              10/ 18
      MLFF:  cpu time      0.0007: real time      0.0017
    WAVPRE:  cpu time      0.3791: real time      0.3794
    FEWALD:  cpu time      0.0088: real time      0.0088
    ORTHCH:  cpu time      0.2986: real time      0.2989
     LOOP+:  cpu time     96.3689: real time     96.4136


--------------------------------------- Ionic step       12  -------------------------------------------




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


    POTLOK:  cpu time      0.1073: real time      0.1074
    SETDIJ:  cpu time      2.1845: real time      2.1852
     EDDAV:  cpu time      1.2648: real time      1.2652
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2833: real time      0.2834
    MIXING:  cpu time      0.0665: real time      0.0665
    --------------------------------------------
      LOOP:  cpu time      3.9071: real time      3.9084

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1599754E-03  (-0.2300304E+00)
 number of electron     133.0000012 magnetization       1.1215263
 augmentation part       38.4765925 magnetization       0.5786049

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013473 electrons x Angstroem
 Tr[quadrupol]      -643.382715

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000030 eV
 added-field ion interaction          0.310760 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43283E-01    rms(broyden)= 0.43085E-01
  rms(prec ) = 0.44377E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.88036342
  Ewald energy   TEWEN  =     28500.18200005
  -Hartree energ DENC   =    -38417.76759686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71421617
  PAW double counting   =     11459.92819061   -11155.40994619
  entropy T*S    EENTRO =        -0.02408476
  eigenvalues    EBANDS =      -482.81482485
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73572303 eV

  energy without entropy =      -84.71163828  energy(sigma->0) =      -84.72368065


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




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


    POTLOK:  cpu time      0.0893: real time      0.0894
    SETDIJ:  cpu time      2.1833: real time      2.1841
     EDDAV:  cpu time      1.3260: real time      1.3277
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2815: real time      0.2816
    MIXING:  cpu time      0.0677: real time      0.0680
    --------------------------------------------
      LOOP:  cpu time      3.9484: real time      3.9514

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.1745640E-02  (-0.3218280E-02)
 number of electron     133.0000012 magnetization       1.1227222
 augmentation part       38.4801093 magnetization       0.5759720

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009883 electrons x Angstroem
 Tr[quadrupol]      -643.361252

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.227951 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22957E-01    rms(broyden)= 0.22935E-01
  rms(prec ) = 0.24251E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1147
  1.1147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79756796
  Ewald energy   TEWEN  =     28500.18200005
  -Hartree energ DENC   =    -38416.81082763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.68818578
  PAW double counting   =     11457.00048343   -11152.48185258
  entropy T*S    EENTRO =        -0.02414147
  eigenvalues    EBANDS =      -483.66484356
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73746867 eV

  energy without entropy =      -84.71332720  energy(sigma->0) =      -84.72539794


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




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


    POTLOK:  cpu time      0.1006: real time      0.1011
    SETDIJ:  cpu time      2.1925: real time      2.1941
     EDDAV:  cpu time      1.3577: real time      1.3582
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3173: real time      0.3174
    MIXING:  cpu time      0.0704: real time      0.0704
    --------------------------------------------
      LOOP:  cpu time      4.0392: real time      4.0419

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.7130844E-03  (-0.5445683E-03)
 number of electron     133.0000012 magnetization       1.1227066
 augmentation part       38.4804296 magnetization       0.5820864

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.015739 electrons x Angstroem
 Tr[quadrupol]      -643.348454

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000041 eV
 added-field ion interaction          0.363023 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25715E-01    rms(broyden)= 0.25713E-01
  rms(prec ) = 0.35658E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8691
  1.3605  0.3776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.93261598
  Ewald energy   TEWEN  =     28500.18200005
  -Hartree energ DENC   =    -38416.30589509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.68156604
  PAW double counting   =     11454.78857020   -11150.26513442
  entropy T*S    EENTRO =        -0.02434791
  eigenvalues    EBANDS =      -484.30351596
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73818176 eV

  energy without entropy =      -84.71383384  energy(sigma->0) =      -84.72600780


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1066: real time      0.1067
    SETDIJ:  cpu time      2.2075: real time      2.2081
     EDDAV:  cpu time      1.3706: real time      1.3711
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2698: real time      0.2698
    MIXING:  cpu time      0.0700: real time      0.0700
    --------------------------------------------
      LOOP:  cpu time      4.0251: real time      4.0263

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.3319298E-03  (-0.1009489E-02)
 number of electron     133.0000012 magnetization       1.1227044
 augmentation part       38.4806207 magnetization       0.5796938

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004116 electrons x Angstroem
 Tr[quadrupol]      -643.335451

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction          0.094943 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20182E-01    rms(broyden)= 0.20178E-01
  rms(prec ) = 0.28622E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8061
  1.6676  0.5483  0.2024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.66457395
  Ewald energy   TEWEN  =     28500.18200005
  -Hartree energ DENC   =    -38416.23377991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.68257502
  PAW double counting   =     11454.00177061   -11149.47714127
  entropy T*S    EENTRO =        -0.02376865
  eigenvalues    EBANDS =      -484.11003899
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73784983 eV

  energy without entropy =      -84.71408118  energy(sigma->0) =      -84.72596550


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




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


    POTLOK:  cpu time      0.1003: real time      0.1003
    SETDIJ:  cpu time      2.2047: real time      2.2053
     EDDAV:  cpu time      1.3240: real time      1.3243
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2707: real time      0.2707
    MIXING:  cpu time      0.0707: real time      0.0707
    --------------------------------------------
      LOOP:  cpu time      3.9709: real time      3.9719

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.5815206E-03  (-0.2865928E-03)
 number of electron     133.0000012 magnetization       1.1235192
 augmentation part       38.4819495 magnetization       0.5744448

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009021 electrons x Angstroem
 Tr[quadrupol]      -643.323819

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.208073 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13928E-01    rms(broyden)= 0.13928E-01
  rms(prec ) = 0.14867E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8831
  2.1750  0.8323  0.3486  0.1767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77769290
  Ewald energy   TEWEN  =     28500.18200005
  -Hartree energ DENC   =    -38415.80090258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.67895040
  PAW double counting   =     11452.72941288   -11148.20078011
  entropy T*S    EENTRO =        -0.02445897
  eigenvalues    EBANDS =      -484.65514224
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73726831 eV

  energy without entropy =      -84.71280933  energy(sigma->0) =      -84.72503882


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0988: real time      0.0989
    SETDIJ:  cpu time      2.1998: real time      2.2016
     EDDAV:  cpu time      1.3495: real time      1.3509
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3076: real time      0.3077
    MIXING:  cpu time      0.0729: real time      0.0729
    --------------------------------------------
      LOOP:  cpu time      4.0293: real time      4.0326

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.5139305E-04  (-0.2245248E-04)
 number of electron     133.0000012 magnetization       1.1235646
 augmentation part       38.4811261 magnetization       0.5807455

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008400 electrons x Angstroem
 Tr[quadrupol]      -643.322924

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction          0.193740 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34010E-02    rms(broyden)= 0.34003E-02
  rms(prec ) = 0.39292E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8645
  2.2260  0.9241  0.6728  0.1847  0.3148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.76336135
  Ewald energy   TEWEN  =     28500.18200005
  -Hartree energ DENC   =    -38415.78559159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.67663743
  PAW double counting   =     11452.21335202   -11147.68153723
  entropy T*S    EENTRO =        -0.02409852
  eigenvalues    EBANDS =      -484.65729978
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73721691 eV

  energy without entropy =      -84.71311839  energy(sigma->0) =      -84.72516765


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1047: real time      0.1048
    SETDIJ:  cpu time      2.2367: real time      2.2391
     EDDAV:  cpu time      1.3676: real time      1.3682
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2792: real time      0.2793
    MIXING:  cpu time      0.0870: real time      0.0870
    --------------------------------------------
      LOOP:  cpu time      4.0759: real time      4.0790

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.9500436E-05  (-0.4259028E-05)
 number of electron     133.0000012 magnetization       1.1237127
 augmentation part       38.4809140 magnetization       0.5792901

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007530 electrons x Angstroem
 Tr[quadrupol]      -643.319697

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.173692 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23468E-02    rms(broyden)= 0.23468E-02
  rms(prec ) = 0.24870E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8465
  2.2309  1.1797  0.7867  0.1841  0.3859  0.3116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.74331653
  Ewald energy   TEWEN  =     28500.18200005
  -Hartree energ DENC   =    -38415.74236996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.67683596
  PAW double counting   =     11452.02311140   -11147.49059335
  entropy T*S    EENTRO =        -0.02417839
  eigenvalues    EBANDS =      -484.68130802
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73722641 eV

  energy without entropy =      -84.71304802  energy(sigma->0) =      -84.72513722


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1093: real time      0.1094
    SETDIJ:  cpu time      2.2069: real time      2.2073
     EDDAV:  cpu time      1.3526: real time      1.3530
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2958: real time      0.2959
    MIXING:  cpu time      0.0884: real time      0.0884
    --------------------------------------------
      LOOP:  cpu time      4.0536: real time      4.0546

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.8530740E-05  (-0.1118119E-05)
 number of electron     133.0000012 magnetization       1.1238457
 augmentation part       38.4808255 magnetization       0.5801738

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007060 electrons x Angstroem
 Tr[quadrupol]      -643.317459

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.162843 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12503E-02    rms(broyden)= 0.12502E-02
  rms(prec ) = 0.16434E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9399
  2.3677  1.5919  0.9516  0.8044  0.1839  0.3086  0.3714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.73246799
  Ewald energy   TEWEN  =     28500.18200005
  -Hartree energ DENC   =    -38415.70417168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.67682779
  PAW double counting   =     11451.94180067   -11147.40915237
  entropy T*S    EENTRO =        -0.02411007
  eigenvalues    EBANDS =      -484.70885668
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73723494 eV

  energy without entropy =      -84.71312488  energy(sigma->0) =      -84.72517991


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1225: real time      0.1226
    SETDIJ:  cpu time      2.2006: real time      2.2011
     EDDAV:  cpu time      1.3327: real time      1.3331
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2707: real time      0.2708
    MIXING:  cpu time      0.0863: real time      0.0863
    --------------------------------------------
      LOOP:  cpu time      4.0134: real time      4.0145

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.1639895E-04  (-0.3500199E-06)
 number of electron     133.0000012 magnetization       1.1239214
 augmentation part       38.4807905 magnetization       0.5797962

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006538 electrons x Angstroem
 Tr[quadrupol]      -643.313530

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.150797 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81230E-03    rms(broyden)= 0.81228E-03
  rms(prec ) = 0.10918E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9199
  2.4551  1.7700  1.0149  0.7971  0.1839  0.4316  0.4010  0.3054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.72042335
  Ewald energy   TEWEN  =     28500.18200005
  -Hartree energ DENC   =    -38415.62053431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.67609032
  PAW double counting   =     11451.81083419   -11147.27799965
  entropy T*S    EENTRO =        -0.02413726
  eigenvalues    EBANDS =      -484.77988739
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73725134 eV

  energy without entropy =      -84.71311408  energy(sigma->0) =      -84.72518271


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1101: real time      0.1102
    SETDIJ:  cpu time      2.2015: real time      2.2040
     EDDAV:  cpu time      1.4031: real time      1.4043
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2768: real time      0.2770
    MIXING:  cpu time      0.0901: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time      4.0823: real time      4.0863

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.6231545E-05  (-0.1289059E-06)
 number of electron     133.0000012 magnetization       1.1240017
 augmentation part       38.4808245 magnetization       0.5799632

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006285 electrons x Angstroem
 Tr[quadrupol]      -643.311666

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.144954 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48336E-03    rms(broyden)= 0.48336E-03
  rms(prec ) = 0.73424E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9276
  2.5183  1.9298  1.0036  0.8287  0.8287  0.1839  0.3964  0.3068  0.3524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.71458141
  Ewald energy   TEWEN  =     28500.18200005
  -Hartree energ DENC   =    -38415.58238721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.67585145
  PAW double counting   =     11451.77325255   -11147.24042898
  entropy T*S    EENTRO =        -0.02413687
  eigenvalues    EBANDS =      -484.81194933
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73725758 eV

  energy without entropy =      -84.71312071  energy(sigma->0) =      -84.72518914


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1111: real time      0.1112
    SETDIJ:  cpu time      2.2336: real time      2.2363
     EDDAV:  cpu time      1.3019: real time      1.3034
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2837: real time      0.2839
    MIXING:  cpu time      0.0882: real time      0.0882
    --------------------------------------------
      LOOP:  cpu time      4.0191: real time      4.0236

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.7396491E-05  (-0.5448935E-07)
 number of electron     133.0000012 magnetization       1.1240564
 augmentation part       38.4808408 magnetization       0.5801202

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005969 electrons x Angstroem
 Tr[quadrupol]      -643.309625

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.137673 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34562E-03    rms(broyden)= 0.34562E-03
  rms(prec ) = 0.57266E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9259
  2.5806  2.0382  1.0589  1.0589  0.8232  0.1839  0.4517  0.4258  0.3057  0.3317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70730090
  Ewald energy   TEWEN  =     28500.18200005
  -Hartree energ DENC   =    -38415.54354286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.67561632
  PAW double counting   =     11451.75394473   -11147.22115084
  entropy T*S    EENTRO =        -0.02413517
  eigenvalues    EBANDS =      -484.84325745
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73726497 eV

  energy without entropy =      -84.71312980  energy(sigma->0) =      -84.72519739


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




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


    POTLOK:  cpu time      0.1113: real time      0.1114
    SETDIJ:  cpu time      2.2020: real time      2.2026
     EDDAV:  cpu time      1.2491: real time      1.2495
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2764: real time      0.2764
    MIXING:  cpu time      0.0776: real time      0.0776
    --------------------------------------------
      LOOP:  cpu time      3.9171: real time      3.9182

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.5824855E-05  (-0.2296509E-07)
 number of electron     133.0000012 magnetization       1.1241650
 augmentation part       38.4808274 magnetization       0.5802119

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005704 electrons x Angstroem
 Tr[quadrupol]      -643.307966

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.131572 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26636E-03    rms(broyden)= 0.26636E-03
  rms(prec ) = 0.46721E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9660
  2.6623  2.1986  1.2620  1.2620  0.7767  0.7767  0.1839  0.4724  0.3906  0.3055
  0.3353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70120015
  Ewald energy   TEWEN  =     28500.18200005
  -Hartree energ DENC   =    -38415.51323695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.67540114
  PAW double counting   =     11451.74743740   -11147.21461400
  entropy T*S    EENTRO =        -0.02413509
  eigenvalues    EBANDS =      -484.86728286
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73727080 eV

  energy without entropy =      -84.71313570  energy(sigma->0) =      -84.72520325


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




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0880: real time      0.0881
    SETDIJ:  cpu time      2.1886: real time      2.1892
     EDDAV:  cpu time      1.3128: real time      1.3132
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2887: real time      0.2888
    MIXING:  cpu time      0.0798: real time      0.0798
    --------------------------------------------
      LOOP:  cpu time      3.9585: real time      3.9598

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.1015315E-04  (-0.5081751E-07)
 number of electron     133.0000012 magnetization       1.1242428
 augmentation part       38.4808296 magnetization       0.5802949

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005157 electrons x Angstroem
 Tr[quadrupol]      -643.304551

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction          0.118957 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22682E-03    rms(broyden)= 0.22681E-03
  rms(prec ) = 0.38112E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0022
  2.8952  2.4503  1.4355  1.3284  0.8095  0.8095  0.6329  0.1839  0.4586  0.3813
  0.3056  0.3354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.68858617
  Ewald energy   TEWEN  =     28500.18200005
  -Hartree energ DENC   =    -38415.45369517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.67506312
  PAW double counting   =     11451.74431771   -11147.21145580
  entropy T*S    EENTRO =        -0.02413554
  eigenvalues    EBANDS =      -484.91392084
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73728095 eV

  energy without entropy =      -84.71314541  energy(sigma->0) =      -84.72521318


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




--------------------------------------- Iteration     12(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0916
    SETDIJ:  cpu time      2.1921: real time      2.1927
     EDDAV:  cpu time      1.3142: real time      1.3146
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2772: real time      0.2772
    MIXING:  cpu time      0.0804: real time      0.0804
    --------------------------------------------
      LOOP:  cpu time      3.9561: real time      3.9572

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.6059643E-05  (-0.2401943E-07)
 number of electron     133.0000012 magnetization       1.1243064
 augmentation part       38.4808486 magnetization       0.5803327

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004744 electrons x Angstroem
 Tr[quadrupol]      -643.301975

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction          0.109415 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19136E-03    rms(broyden)= 0.19135E-03
  rms(prec ) = 0.32172E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0459
  3.4238  2.5157  1.4859  1.4859  0.8351  0.8351  0.8350  0.1839  0.5163  0.4569
  0.3057  0.3818  0.3357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.67904526
  Ewald energy   TEWEN  =     28500.18200005
  -Hartree energ DENC   =    -38415.41201152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.67490465
  PAW double counting   =     11451.74922527   -11147.21639431
  entropy T*S    EENTRO =        -0.02413655
  eigenvalues    EBANDS =      -484.94587923
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73728701 eV

  energy without entropy =      -84.71315046  energy(sigma->0) =      -84.72521874


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




--------------------------------------- Iteration     12(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0887: real time      0.0888
    SETDIJ:  cpu time      2.2174: real time      2.2182
     EDDAV:  cpu time      1.2359: real time      1.2362
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2964: real time      0.2964
    MIXING:  cpu time      0.0859: real time      0.0860
    --------------------------------------------
      LOOP:  cpu time      3.9250: real time      3.9262

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.3958841E-05  (-0.1855208E-07)
 number of electron     133.0000012 magnetization       1.1243415
 augmentation part       38.4808364 magnetization       0.5803989

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004432 electrons x Angstroem
 Tr[quadrupol]      -643.299961

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction          0.102215 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13849E-03    rms(broyden)= 0.13849E-03
  rms(prec ) = 0.21731E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1089
  4.2180  2.5259  1.6814  1.6814  1.0285  0.8531  0.8531  0.1839  0.5873  0.4983
  0.3057  0.3351  0.3866  0.3866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.67184486
  Ewald energy   TEWEN  =     28500.18200005
  -Hartree energ DENC   =    -38415.38262424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.67477839
  PAW double counting   =     11451.75949713   -11147.22665329
  entropy T*S    EENTRO =        -0.02413774
  eigenvalues    EBANDS =      -484.96795549
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73729097 eV

  energy without entropy =      -84.71315323  energy(sigma->0) =      -84.72522210


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




--------------------------------------- Iteration     12(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0902: real time      0.0903
    SETDIJ:  cpu time      2.1847: real time      2.1853
     EDDAV:  cpu time      1.1758: real time      1.1761
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2767: real time      0.2768
    MIXING:  cpu time      0.0835: real time      0.0835
    --------------------------------------------
      LOOP:  cpu time      3.8117: real time      3.8127

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2169225E-05  (-0.9140265E-08)
 number of electron     133.0000012 magnetization       1.1243573
 augmentation part       38.4808311 magnetization       0.5803998

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004232 electrons x Angstroem
 Tr[quadrupol]      -643.298590

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction          0.097617 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78257E-04    rms(broyden)= 0.78253E-04
  rms(prec ) = 0.12136E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1544
  4.8334  2.5748  2.0156  1.6516  1.1575  0.8586  0.8586  0.7523  0.1839  0.5851
  0.4578  0.3057  0.3350  0.3809  0.3649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.66724801
  Ewald energy   TEWEN  =     28500.18200005
  -Hartree energ DENC   =    -38415.36408076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.67469715
  PAW double counting   =     11451.76531205   -11147.23245595
  entropy T*S    EENTRO =        -0.02413826
  eigenvalues    EBANDS =      -484.98183478
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73729314 eV

  energy without entropy =      -84.71315487  energy(sigma->0) =      -84.72522401


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




--------------------------------------- Iteration     12(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1116: real time      0.1117
    SETDIJ:  cpu time      2.1644: real time      2.1648
     EDDAV:  cpu time      1.0915: real time      1.0920
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2702: real time      0.2702
    MIXING:  cpu time      0.0847: real time      0.0847
    --------------------------------------------
      LOOP:  cpu time      3.7230: real time      3.7239

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.1217537E-05  (-0.4372404E-08)
 number of electron     133.0000012 magnetization       1.1243664
 augmentation part       38.4808394 magnetization       0.5803953

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004119 electrons x Angstroem
 Tr[quadrupol]      -643.297698

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction          0.094995 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39101E-04    rms(broyden)= 0.39100E-04
  rms(prec ) = 0.60620E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1852
  5.5229  2.6351  2.2406  1.6512  1.2506  0.8442  0.8292  0.8292  0.1839  0.5619
  0.5619  0.4497  0.3057  0.3357  0.3931  0.3688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.66462573
  Ewald energy   TEWEN  =     28500.18200005
  -Hartree energ DENC   =    -38415.35395862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.67467176
  PAW double counting   =     11451.76655835   -11147.23371248
  entropy T*S    EENTRO =        -0.02413936
  eigenvalues    EBANDS =      -484.98929914
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73729435 eV

  energy without entropy =      -84.71315499  energy(sigma->0) =      -84.72522467


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




--------------------------------------- Iteration     12(  18)  ---------------------------------------


    POTLOK:  cpu time      0.1098: real time      0.1099
    SETDIJ:  cpu time      2.1623: real time      2.1634
     EDDAV:  cpu time      1.0849: real time      1.0853
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2731: real time      0.2732
    MIXING:  cpu time      0.0865: real time      0.0865
    --------------------------------------------
      LOOP:  cpu time      3.7172: real time      3.7189

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.6268456E-06  (-0.1609361E-08)
 number of electron     133.0000012 magnetization       1.1243715
 augmentation part       38.4808405 magnetization       0.5804060

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004056 electrons x Angstroem
 Tr[quadrupol]      -643.297136

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction          0.093559 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21545E-04    rms(broyden)= 0.21543E-04
  rms(prec ) = 0.32212E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2161
  5.9934  2.7577  2.4310  1.7377  1.2708  0.9176  0.9176  0.8673  0.6659  0.6659
  0.1839  0.4615  0.3057  0.4229  0.3851  0.3355  0.3538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.66319030
  Ewald energy   TEWEN  =     28500.18200005
  -Hartree energ DENC   =    -38415.34884540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.67466925
  PAW double counting   =     11451.76652269   -11147.23368386
  entropy T*S    EENTRO =        -0.02413964
  eigenvalues    EBANDS =      -484.99296773
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73729498 eV

  energy without entropy =      -84.71315534  energy(sigma->0) =      -84.72522516


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




--------------------------------------- Iteration     12(  19)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1104
    SETDIJ:  cpu time      2.1614: real time      2.1618
     EDDAV:  cpu time      1.0606: real time      1.0609
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3028: real time      0.3030
    MIXING:  cpu time      0.0903: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time      3.7261: real time      3.7270

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.4037283E-06  (-0.1014828E-08)
 number of electron     133.0000012 magnetization       1.1243716
 augmentation part       38.4808382 magnetization       0.5804029

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004018 electrons x Angstroem
 Tr[quadrupol]      -643.296666

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction          0.092682 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12437E-04    rms(broyden)= 0.12431E-04
  rms(prec ) = 0.17649E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2426
  6.2208  3.0575  2.5038  1.8589  1.1801  1.1801  1.1050  0.7891  0.7891  0.7173
  0.1839  0.5419  0.4618  0.3057  0.4048  0.3827  0.3355  0.3491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.66231299
  Ewald energy   TEWEN  =     28500.18200005
  -Hartree energ DENC   =    -38415.34564951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.67467662
  PAW double counting   =     11451.76544277   -11147.23260678
  entropy T*S    EENTRO =        -0.02414002
  eigenvalues    EBANDS =      -484.99529085
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73729539 eV

  energy without entropy =      -84.71315536  energy(sigma->0) =      -84.72522537


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




--------------------------------------- Iteration     12(  20)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1123
    SETDIJ:  cpu time      2.1655: real time      2.1662
     EDDAV:  cpu time      1.0533: real time      1.0535
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2739: real time      0.2739
    MIXING:  cpu time      0.0905: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time      3.6960: real time      3.6972

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.2219240E-06  (-0.5239633E-09)
 number of electron     133.0000012 magnetization       1.1243726
 augmentation part       38.4808385 magnetization       0.5804008

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004016 electrons x Angstroem
 Tr[quadrupol]      -643.296380

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction          0.092629 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92516E-05    rms(broyden)= 0.92507E-05
  rms(prec ) = 0.13800E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2823
  6.5120  3.5158  2.5316  1.9894  1.5274  1.2925  1.0195  0.8438  0.8438  0.7152
  0.1839  0.5755  0.5755  0.4637  0.3057  0.4042  0.3828  0.3356  0.3450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.66225947
  Ewald energy   TEWEN  =     28500.18200005
  -Hartree energ DENC   =    -38415.34479639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.67469571
  PAW double counting   =     11451.76299695   -11147.23016470
  entropy T*S    EENTRO =        -0.02414008
  eigenvalues    EBANDS =      -484.99610598
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73729561 eV

  energy without entropy =      -84.71315553  energy(sigma->0) =      -84.72522557


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




--------------------------------------- Iteration     12(  21)  ---------------------------------------


    POTLOK:  cpu time      0.1102: real time      0.1104
    SETDIJ:  cpu time      2.1664: real time      2.1669
     EDDAV:  cpu time      1.0440: real time      1.0443
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2700: real time      0.2700
    MIXING:  cpu time      0.0922: real time      0.0922
    --------------------------------------------
      LOOP:  cpu time      3.6835: real time      3.6844

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1197404E-06  (-0.2142087E-09)
 number of electron     133.0000012 magnetization       1.1243746
 augmentation part       38.4808384 magnetization       0.5804054

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004021 electrons x Angstroem
 Tr[quadrupol]      -643.296186

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction          0.092753 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65424E-05    rms(broyden)= 0.65417E-05
  rms(prec ) = 0.11109E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3036
  6.5695  4.0938  2.5589  2.0774  1.7482  1.1413  1.1413  1.0255  0.7943  0.7943
  0.1839  0.6292  0.6292  0.4770  0.3057  0.4323  0.4058  0.3825  0.3355  0.3466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.66238358
  Ewald energy   TEWEN  =     28500.18200005
  -Hartree energ DENC   =    -38415.34398580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.67470398
  PAW double counting   =     11451.76146236   -11147.22863210
  entropy T*S    EENTRO =        -0.02413999
  eigenvalues    EBANDS =      -484.99704717
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73729573 eV

  energy without entropy =      -84.71315574  energy(sigma->0) =      -84.72522573


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




--------------------------------------- Iteration     12(  22)  ---------------------------------------


    POTLOK:  cpu time      0.1119: real time      0.1120
    SETDIJ:  cpu time      2.1636: real time      2.1641
     EDDAV:  cpu time      1.0431: real time      1.0435
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.3193: real time      3.3202

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.7118797E-07  (-0.9786001E-10)
 number of electron     133.0000012 magnetization       1.1243746
 augmentation part       38.4808384 magnetization       0.5804054

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004025 electrons x Angstroem
 Tr[quadrupol]      -643.296007

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction          0.092842 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.66247282
  Ewald energy   TEWEN  =     28500.18200005
  -Hartree energ DENC   =    -38415.34262592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.67470414
  PAW double counting   =     11451.76091872   -11147.22808925
  entropy T*S    EENTRO =        -0.02414001
  eigenvalues    EBANDS =      -484.99849570
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73729580 eV

  energy without entropy =      -84.71315578  energy(sigma->0) =      -84.72522579


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.5601       2 -73.5783       3 -73.5778       4 -73.5903       5 -73.9509
       6 -73.7893       7 -73.9403       8 -73.9540       9 -74.4450      10 -73.4802
      11 -73.5115      12 -73.4543      13 -76.5298      14 -76.9317      15 -39.8082
 
 
 
 E-fermi :   0.2302     XC(G=0):  -5.8420     alpha+bet : -5.8275

 val. band max:        0.2085355282   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2303357737   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0218002455
 Fermi energy:         0.2301516933

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.8907      1.00000
      2     -16.2605      1.00000
      3      -9.0208      1.00000
      4      -8.1596      1.00000
      5      -7.3827      1.00000
      6      -6.9050      1.00000
      7      -6.4462      1.00000
      8      -6.4111      1.00000
      9      -6.4037      1.00000
     10      -6.2334      1.00000
     11      -6.1821      1.00000
     12      -6.1781      1.00000
     13      -6.0063      1.00000
     14      -5.7675      1.00000
     15      -5.7472      1.00000
     16      -5.7161      1.00000
     17      -5.6777      1.00000
     18      -5.5633      1.00000
     19      -5.5251      1.00000
     20      -5.3501      1.00000
     21      -4.2263      1.00000
     22      -4.0011      1.00000
     23      -3.9716      1.00000
     24      -3.8032      1.00000
     25      -3.7879      1.00000
     26      -3.7538      1.00000
     27      -3.5977      1.00000
     28      -3.4683      1.00000
     29      -3.4665      1.00000
     30      -3.1567      1.00000
     31      -3.1458      1.00000
     32      -3.0385      1.00000
     33      -3.0338      1.00000
     34      -2.9543      1.00000
     35      -2.7357      1.00000
     36      -2.7131      1.00000
     37      -2.6714      1.00000
     38      -2.5142      1.00000
     39      -2.2264      1.00000
     40      -2.0998      1.00000
     41      -1.9919      1.00000
     42      -1.5040      1.00000
     43      -1.3449      1.00000
     44      -1.2596      1.00000
     45      -1.2568      1.00000
     46      -1.2160      1.00000
     47      -1.2100      1.00000
     48      -1.1777      1.00000
     49      -1.0153      1.00000
     50      -0.8564      1.00000
     51      -0.6215      1.00000
     52      -0.5458      1.00000
     53      -0.3982      1.00000
     54      -0.2114      1.00000
     55      -0.1845      1.00000
     56      -0.1004      1.00000
     57      -0.0359      1.00000
     58      -0.0302      1.00000
     59       0.0338      1.00000
     60       0.0673      1.00000
     61       0.2085      0.72953
     62       0.2303      0.49792
     63       0.2399      0.39146
     64       0.4069      0.00000
     65       0.4156      0.00000
     66       0.4926      0.00000
     67       0.5551      0.00000
     68       0.5572      0.00000
     69       0.5597      0.00000
     70       0.6222      0.00000
     71       1.1506      0.00000
     72       1.2293      0.00000
     73       1.3538      0.00000
     74       1.6434      0.00000
     75       2.7317      0.00000
     76       2.8742      0.00000
     77       2.9302      0.00000
     78       2.9600      0.00000
     79       2.9678      0.00000
     80       3.0048      0.00000
     81       4.5042      0.00000
     82       5.4350      0.00000
     83       5.8444      0.00000
     84       5.9796      0.00000
     85       6.0450      0.00000
     86       6.1308      0.00000
     87       6.2294      0.00000
     88       6.2934      0.00000
     89       6.5147      0.00000
     90       6.5847      0.00000
     91       6.9941      0.00000
     92       7.0533      0.00000
     93       7.8396      0.00000
     94       7.9925      0.00000
     95       8.7013      0.00000
     96       9.3621      0.00000
     97       9.6606      0.00000
     98       9.9840      0.00000
     99      10.0938      0.00000
    100      10.5255      0.00000
    101      10.7905      0.00000
    102      10.9139      0.00000
    103      11.0465      0.00000
    104      11.2428      0.00000
    105      11.3004      0.00000
    106      11.3126      0.00000
    107      11.3944      0.00000
    108      11.7079      0.00000
    109      11.8163      0.00000
    110      11.9991      0.00000
    111      12.1697      0.00000
    112      12.2562      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.8898      1.00000
      2     -16.2632      1.00000
      3      -8.1812      1.00000
      4      -7.1939      1.00000
      5      -7.1450      1.00000
      6      -6.1955      1.00000
      7      -5.9193      1.00000
      8      -5.8094      1.00000
      9      -5.6456      1.00000
     10      -5.5398      1.00000
     11      -5.4532      1.00000
     12      -5.3407      1.00000
     13      -5.3014      1.00000
     14      -5.1633      1.00000
     15      -5.1028      1.00000
     16      -4.8621      1.00000
     17      -4.8390      1.00000
     18      -4.6180      1.00000
     19      -4.5472      1.00000
     20      -4.4494      1.00000
     21      -4.4208      1.00000
     22      -4.1138      1.00000
     23      -4.0797      1.00000
     24      -4.0182      1.00000
     25      -3.9817      1.00000
     26      -3.8996      1.00000
     27      -3.8501      1.00000
     28      -3.6184      1.00000
     29      -3.5410      1.00000
     30      -3.4217      1.00000
     31      -3.2800      1.00000
     32      -3.2160      1.00000
     33      -3.1777      1.00000
     34      -3.1210      1.00000
     35      -3.0288      1.00000
     36      -2.9477      1.00000
     37      -2.8881      1.00000
     38      -2.8547      1.00000
     39      -2.7885      1.00000
     40      -2.7547      1.00000
     41      -2.7267      1.00000
     42      -2.6232      1.00000
     43      -2.4865      1.00000
     44      -2.4462      1.00000
     45      -2.3717      1.00000
     46      -2.0738      1.00000
     47      -1.9973      1.00000
     48      -1.9849      1.00000
     49      -1.8964      1.00000
     50      -1.7093      1.00000
     51      -1.6801      1.00000
     52      -1.5779      1.00000
     53      -1.5714      1.00000
     54      -1.4675      1.00000
     55      -1.4209      1.00000
     56      -1.3039      1.00000
     57      -1.2840      1.00000
     58      -1.1561      1.00000
     59      -0.9869      1.00000
     60      -0.8469      1.00000
     61      -0.7446      1.00000
     62      -0.6698      1.00000
     63      -0.6083      1.00000
     64      -0.4288      1.00000
     65      -0.3168      1.00000
     66      -0.0513      1.00000
     67      -0.0188      1.00000
     68       0.1240      0.99866
     69       0.2071      0.74323
     70       0.2771      0.09226
     71       0.6593      0.00000
     72       1.6174      0.00000
     73       2.1694      0.00000
     74       2.2335      0.00000
     75       2.2744      0.00000
     76       3.0501      0.00000
     77       3.1380      0.00000
     78       4.4415      0.00000
     79       4.7796      0.00000
     80       4.9695      0.00000
     81       4.9970      0.00000
     82       5.7545      0.00000
     83       6.2806      0.00000
     84       7.0563      0.00000
     85       7.4137      0.00000
     86       7.5485      0.00000
     87       7.6198      0.00000
     88       7.6535      0.00000
     89       7.7212      0.00000
     90       8.1191      0.00000
     91       8.1610      0.00000
     92       8.2093      0.00000
     93       8.3516      0.00000
     94       8.8736      0.00000
     95       9.0884      0.00000
     96       9.5953      0.00000
     97       9.6595      0.00000
     98       9.6910      0.00000
     99       9.7738      0.00000
    100      10.0046      0.00000
    101      10.1205      0.00000
    102      10.1824      0.00000
    103      10.5513      0.00000
    104      10.7602      0.00000
    105      10.9732      0.00000
    106      11.1931      0.00000
    107      11.6161      0.00000
    108      11.6669      0.00000
    109      11.9146      0.00000
    110      12.2449      0.00000
    111      12.4804      0.00000
    112      12.6201      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.8891      1.00000
      2     -16.2692      1.00000
      3      -8.1592      1.00000
      4      -7.1807      1.00000
      5      -7.1437      1.00000
      6      -6.1426      1.00000
      7      -5.9221      1.00000
      8      -5.8606      1.00000
      9      -5.5637      1.00000
     10      -5.4974      1.00000
     11      -5.4445      1.00000
     12      -5.3365      1.00000
     13      -5.3349      1.00000
     14      -5.1746      1.00000
     15      -5.1265      1.00000
     16      -4.8608      1.00000
     17      -4.8407      1.00000
     18      -4.6029      1.00000
     19      -4.5475      1.00000
     20      -4.4578      1.00000
     21      -4.4306      1.00000
     22      -4.1378      1.00000
     23      -4.0585      1.00000
     24      -4.0265      1.00000
     25      -3.9724      1.00000
     26      -3.9492      1.00000
     27      -3.8522      1.00000
     28      -3.6617      1.00000
     29      -3.5388      1.00000
     30      -3.4530      1.00000
     31      -3.2970      1.00000
     32      -3.2265      1.00000
     33      -3.2093      1.00000
     34      -3.1525      1.00000
     35      -3.0392      1.00000
     36      -2.8934      1.00000
     37      -2.8594      1.00000
     38      -2.8102      1.00000
     39      -2.7847      1.00000
     40      -2.7606      1.00000
     41      -2.7364      1.00000
     42      -2.6069      1.00000
     43      -2.5132      1.00000
     44      -2.4358      1.00000
     45      -2.3503      1.00000
     46      -2.0176      1.00000
     47      -1.9968      1.00000
     48      -1.9429      1.00000
     49      -1.8346      1.00000
     50      -1.7808      1.00000
     51      -1.6647      1.00000
     52      -1.5798      1.00000
     53      -1.5585      1.00000
     54      -1.4767      1.00000
     55      -1.4532      1.00000
     56      -1.4031      1.00000
     57      -1.2963      1.00000
     58      -1.1646      1.00000
     59      -1.1192      1.00000
     60      -0.7294      1.00000
     61      -0.7163      1.00000
     62      -0.6650      1.00000
     63      -0.6085      1.00000
     64      -0.4753      1.00000
     65      -0.3003      1.00000
     66      -0.0655      1.00000
     67      -0.0050      1.00000
     68       0.1016      0.99986
     69       0.1808      0.91872
     70       0.2985      0.02659
     71       0.6318      0.00000
     72       1.6478      0.00000
     73       2.2083      0.00000
     74       2.2555      0.00000
     75       2.2859      0.00000
     76       3.0931      0.00000
     77       3.1373      0.00000
     78       4.2362      0.00000
     79       4.7447      0.00000
     80       4.9039      0.00000
     81       5.0560      0.00000
     82       5.7890      0.00000
     83       6.3892      0.00000
     84       6.8654      0.00000
     85       7.4282      0.00000
     86       7.5935      0.00000
     87       7.6380      0.00000
     88       7.6780      0.00000
     89       7.7312      0.00000
     90       8.0183      0.00000
     91       8.1290      0.00000
     92       8.1974      0.00000
     93       8.4772      0.00000
     94       8.8127      0.00000
     95       9.1834      0.00000
     96       9.5583      0.00000
     97       9.6435      0.00000
     98       9.6722      0.00000
     99       9.7620      0.00000
    100       9.9971      0.00000
    101      10.0904      0.00000
    102      10.3410      0.00000
    103      10.5517      0.00000
    104      10.7764      0.00000
    105      11.0236      0.00000
    106      11.3171      0.00000
    107      11.5097      0.00000
    108      11.7851      0.00000
    109      11.9346      0.00000
    110      12.2816      0.00000
    111      12.5807      0.00000
    112      12.6621      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.8895      1.00000
      2     -16.2657      1.00000
      3      -8.1744      1.00000
      4      -7.1764      1.00000
      5      -7.1494      1.00000
      6      -6.1527      1.00000
      7      -5.9011      1.00000
      8      -5.8754      1.00000
      9      -5.6214      1.00000
     10      -5.5165      1.00000
     11      -5.4245      1.00000
     12      -5.3357      1.00000
     13      -5.2993      1.00000
     14      -5.1500      1.00000
     15      -5.1077      1.00000
     16      -4.8612      1.00000
     17      -4.8383      1.00000
     18      -4.6248      1.00000
     19      -4.5572      1.00000
     20      -4.4616      1.00000
     21      -4.4230      1.00000
     22      -4.1085      1.00000
     23      -4.0844      1.00000
     24      -4.0211      1.00000
     25      -3.9775      1.00000
     26      -3.9292      1.00000
     27      -3.8672      1.00000
     28      -3.6314      1.00000
     29      -3.5511      1.00000
     30      -3.4354      1.00000
     31      -3.2962      1.00000
     32      -3.2212      1.00000
     33      -3.1972      1.00000
     34      -3.1427      1.00000
     35      -3.0309      1.00000
     36      -2.8908      1.00000
     37      -2.8695      1.00000
     38      -2.8488      1.00000
     39      -2.7873      1.00000
     40      -2.7688      1.00000
     41      -2.7415      1.00000
     42      -2.6119      1.00000
     43      -2.5044      1.00000
     44      -2.4445      1.00000
     45      -2.3519      1.00000
     46      -2.0686      1.00000
     47      -1.9961      1.00000
     48      -1.9814      1.00000
     49      -1.8531      1.00000
     50      -1.7049      1.00000
     51      -1.6506      1.00000
     52      -1.5961      1.00000
     53      -1.5708      1.00000
     54      -1.4681      1.00000
     55      -1.4312      1.00000
     56      -1.4021      1.00000
     57      -1.2919      1.00000
     58      -1.1672      1.00000
     59      -1.0953      1.00000
     60      -0.7593      1.00000
     61      -0.7096      1.00000
     62      -0.6519      1.00000
     63      -0.6040      1.00000
     64      -0.4441      1.00000
     65      -0.3435      1.00000
     66      -0.0527      1.00000
     67      -0.0004      1.00000
     68       0.1115      0.99960
     69       0.1987      0.81328
     70       0.2930      0.03765
     71       0.6138      0.00000
     72       1.6898      0.00000
     73       2.1641      0.00000
     74       2.2273      0.00000
     75       2.2812      0.00000
     76       3.0750      0.00000
     77       3.1465      0.00000
     78       4.3646      0.00000
     79       4.6709      0.00000
     80       4.9103      0.00000
     81       5.0864      0.00000
     82       5.6521      0.00000
     83       6.3599      0.00000
     84       6.9646      0.00000
     85       7.4924      0.00000
     86       7.5391      0.00000
     87       7.6003      0.00000
     88       7.6525      0.00000
     89       7.7521      0.00000
     90       8.0908      0.00000
     91       8.1565      0.00000
     92       8.1849      0.00000
     93       8.5209      0.00000
     94       8.9164      0.00000
     95       9.1566      0.00000
     96       9.5074      0.00000
     97       9.6453      0.00000
     98       9.7965      0.00000
     99       9.8348      0.00000
    100       9.9959      0.00000
    101      10.0676      0.00000
    102      10.3790      0.00000
    103      10.5273      0.00000
    104      10.8151      0.00000
    105      11.1171      0.00000
    106      11.3298      0.00000
    107      11.5587      0.00000
    108      11.6513      0.00000
    109      11.7436      0.00000
    110      12.2364      0.00000
    111      12.5211      0.00000
    112      12.6299      0.00000
 Fermi energy:         0.2301516933

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.8837      1.00000
      2     -16.2487      1.00000
      3      -9.0055      1.00000
      4      -8.1536      1.00000
      5      -7.3754      1.00000
      6      -6.8596      1.00000
      7      -6.3768      1.00000
      8      -6.3282      1.00000
      9      -6.3168      1.00000
     10      -6.2025      1.00000
     11      -6.1502      1.00000
     12      -6.1450      1.00000
     13      -5.9865      1.00000
     14      -5.7482      1.00000
     15      -5.7287      1.00000
     16      -5.6837      1.00000
     17      -5.6544      1.00000
     18      -5.5065      1.00000
     19      -5.4701      1.00000
     20      -5.3165      1.00000
     21      -4.2087      1.00000
     22      -3.9779      1.00000
     23      -3.9494      1.00000
     24      -3.7398      1.00000
     25      -3.7266      1.00000
     26      -3.6885      1.00000
     27      -3.5113      1.00000
     28      -3.3508      1.00000
     29      -3.3470      1.00000
     30      -3.1096      1.00000
     31      -3.0941      1.00000
     32      -3.0078      1.00000
     33      -3.0061      1.00000
     34      -2.9130      1.00000
     35      -2.6725      1.00000
     36      -2.6434      1.00000
     37      -2.6188      1.00000
     38      -2.4832      1.00000
     39      -2.1974      1.00000
     40      -2.0748      1.00000
     41      -1.9630      1.00000
     42      -1.4689      1.00000
     43      -1.2680      1.00000
     44      -1.2157      1.00000
     45      -1.1887      1.00000
     46      -1.1665      1.00000
     47      -1.1477      1.00000
     48      -1.1344      1.00000
     49      -0.9413      1.00000
     50      -0.8174      1.00000
     51      -0.5877      1.00000
     52      -0.5205      1.00000
     53      -0.3597      1.00000
     54      -0.1429      1.00000
     55      -0.1198      1.00000
     56      -0.0484      1.00000
     57       0.0128      1.00000
     58       0.0183      1.00000
     59       0.0950      0.99993
     60       0.1331      0.99697
     61       0.3570      0.00017
     62       0.3631      0.00008
     63       0.3733      0.00003
     64       0.4482      0.00000
     65       0.4497      0.00000
     66       0.5443      0.00000
     67       0.5952      0.00000
     68       0.6344      0.00000
     69       0.6400      0.00000
     70       0.6487      0.00000
     71       1.1669      0.00000
     72       1.2358      0.00000
     73       1.3625      0.00000
     74       1.6590      0.00000
     75       2.7678      0.00000
     76       2.9191      0.00000
     77       2.9814      0.00000
     78       2.9942      0.00000
     79       2.9993      0.00000
     80       3.0548      0.00000
     81       4.5105      0.00000
     82       5.4424      0.00000
     83       5.8507      0.00000
     84       5.9986      0.00000
     85       6.0743      0.00000
     86       6.1899      0.00000
     87       6.2606      0.00000
     88       6.3194      0.00000
     89       6.5324      0.00000
     90       6.6318      0.00000
     91       7.0362      0.00000
     92       7.1014      0.00000
     93       7.8633      0.00000
     94       8.0075      0.00000
     95       8.7233      0.00000
     96       9.3723      0.00000
     97       9.6731      0.00000
     98       9.9956      0.00000
     99      10.1122      0.00000
    100      10.5354      0.00000
    101      10.8075      0.00000
    102      10.9283      0.00000
    103      11.0579      0.00000
    104      11.2558      0.00000
    105      11.3089      0.00000
    106      11.3190      0.00000
    107      11.4030      0.00000
    108      11.7152      0.00000
    109      11.8218      0.00000
    110      12.0026      0.00000
    111      12.1782      0.00000
    112      12.2586      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.8828      1.00000
      2     -16.2514      1.00000
      3      -8.1756      1.00000
      4      -7.1740      1.00000
      5      -7.1230      1.00000
      6      -6.1847      1.00000
      7      -5.8996      1.00000
      8      -5.7885      1.00000
      9      -5.6192      1.00000
     10      -5.4867      1.00000
     11      -5.4002      1.00000
     12      -5.2960      1.00000
     13      -5.2638      1.00000
     14      -5.1169      1.00000
     15      -5.0596      1.00000
     16      -4.7772      1.00000
     17      -4.7407      1.00000
     18      -4.5597      1.00000
     19      -4.5047      1.00000
     20      -4.4167      1.00000
     21      -4.3834      1.00000
     22      -4.0830      1.00000
     23      -4.0087      1.00000
     24      -3.9550      1.00000
     25      -3.9282      1.00000
     26      -3.8432      1.00000
     27      -3.7865      1.00000
     28      -3.5733      1.00000
     29      -3.4868      1.00000
     30      -3.3921      1.00000
     31      -3.2428      1.00000
     32      -3.1676      1.00000
     33      -3.1511      1.00000
     34      -3.0764      1.00000
     35      -3.0027      1.00000
     36      -2.9074      1.00000
     37      -2.8473      1.00000
     38      -2.8241      1.00000
     39      -2.7511      1.00000
     40      -2.7180      1.00000
     41      -2.6989      1.00000
     42      -2.5753      1.00000
     43      -2.4411      1.00000
     44      -2.3783      1.00000
     45      -2.2928      1.00000
     46      -2.0231      1.00000
     47      -1.9046      1.00000
     48      -1.8781      1.00000
     49      -1.8514      1.00000
     50      -1.6633      1.00000
     51      -1.6461      1.00000
     52      -1.5502      1.00000
     53      -1.5100      1.00000
     54      -1.4320      1.00000
     55      -1.3670      1.00000
     56      -1.2608      1.00000
     57      -1.2441      1.00000
     58      -1.0976      1.00000
     59      -0.9242      1.00000
     60      -0.7976      1.00000
     61      -0.6844      1.00000
     62      -0.6223      1.00000
     63      -0.5262      1.00000
     64      -0.3768      1.00000
     65      -0.2600      1.00000
     66       0.0024      1.00000
     67       0.0395      1.00000
     68       0.1952      0.83822
     69       0.3294      0.00249
     70       0.3679      0.00005
     71       0.7069      0.00000
     72       1.6671      0.00000
     73       2.2212      0.00000
     74       2.3073      0.00000
     75       2.3361      0.00000
     76       3.0721      0.00000
     77       3.1742      0.00000
     78       4.4616      0.00000
     79       4.7998      0.00000
     80       5.0040      0.00000
     81       5.0289      0.00000
     82       5.7849      0.00000
     83       6.2888      0.00000
     84       7.0632      0.00000
     85       7.4216      0.00000
     86       7.5844      0.00000
     87       7.6489      0.00000
     88       7.6616      0.00000
     89       7.7326      0.00000
     90       8.1321      0.00000
     91       8.1839      0.00000
     92       8.2186      0.00000
     93       8.3739      0.00000
     94       8.9011      0.00000
     95       9.1027      0.00000
     96       9.6051      0.00000
     97       9.6724      0.00000
     98       9.7026      0.00000
     99       9.7922      0.00000
    100      10.0145      0.00000
    101      10.1294      0.00000
    102      10.1924      0.00000
    103      10.5612      0.00000
    104      10.7736      0.00000
    105      10.9775      0.00000
    106      11.1976      0.00000
    107      11.6276      0.00000
    108      11.6772      0.00000
    109      11.9247      0.00000
    110      12.2609      0.00000
    111      12.4977      0.00000
    112      12.6310      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.8821      1.00000
      2     -16.2575      1.00000
      3      -8.1536      1.00000
      4      -7.1617      1.00000
      5      -7.1221      1.00000
      6      -6.1313      1.00000
      7      -5.9010      1.00000
      8      -5.8433      1.00000
      9      -5.5294      1.00000
     10      -5.4588      1.00000
     11      -5.3868      1.00000
     12      -5.3016      1.00000
     13      -5.2898      1.00000
     14      -5.1320      1.00000
     15      -5.0813      1.00000
     16      -4.7739      1.00000
     17      -4.7364      1.00000
     18      -4.5492      1.00000
     19      -4.5015      1.00000
     20      -4.4220      1.00000
     21      -4.3924      1.00000
     22      -4.1117      1.00000
     23      -3.9942      1.00000
     24      -3.9570      1.00000
     25      -3.9277      1.00000
     26      -3.8874      1.00000
     27      -3.7851      1.00000
     28      -3.6184      1.00000
     29      -3.4918      1.00000
     30      -3.4066      1.00000
     31      -3.2721      1.00000
     32      -3.1934      1.00000
     33      -3.1592      1.00000
     34      -3.0998      1.00000
     35      -3.0103      1.00000
     36      -2.8509      1.00000
     37      -2.8240      1.00000
     38      -2.7746      1.00000
     39      -2.7500      1.00000
     40      -2.7302      1.00000
     41      -2.7019      1.00000
     42      -2.5647      1.00000
     43      -2.4704      1.00000
     44      -2.3700      1.00000
     45      -2.2750      1.00000
     46      -1.9358      1.00000
     47      -1.8904      1.00000
     48      -1.8641      1.00000
     49      -1.8021      1.00000
     50      -1.7419      1.00000
     51      -1.6113      1.00000
     52      -1.5570      1.00000
     53      -1.4983      1.00000
     54      -1.4372      1.00000
     55      -1.4189      1.00000
     56      -1.3535      1.00000
     57      -1.2474      1.00000
     58      -1.1094      1.00000
     59      -1.0609      1.00000
     60      -0.6726      1.00000
     61      -0.6326      1.00000
     62      -0.6144      1.00000
     63      -0.5603      1.00000
     64      -0.4196      1.00000
     65      -0.2401      1.00000
     66      -0.0182      1.00000
     67       0.0575      1.00000
     68       0.1687      0.95881
     69       0.3021      0.02087
     70       0.3830      0.00001
     71       0.6913      0.00000
     72       1.6979      0.00000
     73       2.2623      0.00000
     74       2.3250      0.00000
     75       2.3435      0.00000
     76       3.1229      0.00000
     77       3.1642      0.00000
     78       4.2506      0.00000
     79       4.7703      0.00000
     80       4.9397      0.00000
     81       5.0872      0.00000
     82       5.8158      0.00000
     83       6.4003      0.00000
     84       6.8723      0.00000
     85       7.4366      0.00000
     86       7.6013      0.00000
     87       7.6758      0.00000
     88       7.7105      0.00000
     89       7.7371      0.00000
     90       8.0265      0.00000
     91       8.1514      0.00000
     92       8.2162      0.00000
     93       8.4995      0.00000
     94       8.8384      0.00000
     95       9.1968      0.00000
     96       9.5674      0.00000
     97       9.6578      0.00000
     98       9.6872      0.00000
     99       9.7776      0.00000
    100      10.0049      0.00000
    101      10.1027      0.00000
    102      10.3481      0.00000
    103      10.5586      0.00000
    104      10.7897      0.00000
    105      11.0293      0.00000
    106      11.3219      0.00000
    107      11.5197      0.00000
    108      11.7971      0.00000
    109      11.9468      0.00000
    110      12.2978      0.00000
    111      12.5899      0.00000
    112      12.6733      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.8825      1.00000
      2     -16.2539      1.00000
      3      -8.1689      1.00000
      4      -7.1561      1.00000
      5      -7.1283      1.00000
      6      -6.1418      1.00000
      7      -5.8847      1.00000
      8      -5.8500      1.00000
      9      -5.5961      1.00000
     10      -5.4615      1.00000
     11      -5.3752      1.00000
     12      -5.2908      1.00000
     13      -5.2629      1.00000
     14      -5.1055      1.00000
     15      -5.0655      1.00000
     16      -4.7753      1.00000
     17      -4.7378      1.00000
     18      -4.5662      1.00000
     19      -4.5162      1.00000
     20      -4.4275      1.00000
     21      -4.3855      1.00000
     22      -4.0789      1.00000
     23      -4.0142      1.00000
     24      -3.9490      1.00000
     25      -3.9373      1.00000
     26      -3.8707      1.00000
     27      -3.8008      1.00000
     28      -3.5900      1.00000
     29      -3.4997      1.00000
     30      -3.3919      1.00000
     31      -3.2676      1.00000
     32      -3.1865      1.00000
     33      -3.1534      1.00000
     34      -3.0900      1.00000
     35      -3.0037      1.00000
     36      -2.8490      1.00000
     37      -2.8350      1.00000
     38      -2.8174      1.00000
     39      -2.7503      1.00000
     40      -2.7341      1.00000
     41      -2.7091      1.00000
     42      -2.5667      1.00000
     43      -2.4609      1.00000
     44      -2.3763      1.00000
     45      -2.2774      1.00000
     46      -2.0149      1.00000
     47      -1.9007      1.00000
     48      -1.8682      1.00000
     49      -1.8195      1.00000
     50      -1.6595      1.00000
     51      -1.6060      1.00000
     52      -1.5456      1.00000
     53      -1.5311      1.00000
     54      -1.4333      1.00000
     55      -1.3766      1.00000
     56      -1.3695      1.00000
     57      -1.2417      1.00000
     58      -1.1103      1.00000
     59      -1.0385      1.00000
     60      -0.7011      1.00000
     61      -0.6474      1.00000
     62      -0.5971      1.00000
     63      -0.5454      1.00000
     64      -0.3828      1.00000
     65      -0.2828      1.00000
     66      -0.0021      1.00000
     67       0.0591      1.00000
     68       0.1788      0.92666
     69       0.3171      0.00694
     70       0.3827      0.00001
     71       0.6668      0.00000
     72       1.7404      0.00000
     73       2.2064      0.00000
     74       2.3073      0.00000
     75       2.3418      0.00000
     76       3.1009      0.00000
     77       3.1772      0.00000
     78       4.3824      0.00000
     79       4.6972      0.00000
     80       4.9387      0.00000
     81       5.1149      0.00000
     82       5.6847      0.00000
     83       6.3727      0.00000
     84       6.9717      0.00000
     85       7.5012      0.00000
     86       7.5473      0.00000
     87       7.6357      0.00000
     88       7.6819      0.00000
     89       7.7613      0.00000
     90       8.0991      0.00000
     91       8.1765      0.00000
     92       8.2070      0.00000
     93       8.5444      0.00000
     94       8.9433      0.00000
     95       9.1634      0.00000
     96       9.5228      0.00000
     97       9.6630      0.00000
     98       9.8073      0.00000
     99       9.8473      0.00000
    100      10.0112      0.00000
    101      10.0751      0.00000
    102      10.3828      0.00000
    103      10.5365      0.00000
    104      10.8281      0.00000
    105      11.1229      0.00000
    106      11.3351      0.00000
    107      11.5667      0.00000
    108      11.6627      0.00000
    109      11.7548      0.00000
    110      12.2532      0.00000
    111      12.5370      0.00000
    112      12.6400      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
 -6.627   0.004  -0.002  -0.007  -0.001  -6.726   0.003  -0.002
  0.004  -6.449   0.003  -0.004  -0.012   0.003  -6.553   0.003
 -0.002   0.003  -6.434   0.005  -0.002  -0.002   0.003  -6.538
 -0.007  -0.004   0.005  -6.450   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.625  -0.001  -0.012  -0.002
 -6.726   0.003  -0.002  -0.007  -0.001  -6.808   0.003  -0.002
  0.003  -6.553   0.003  -0.003  -0.012   0.003  -6.640   0.003
 -0.002   0.003  -6.538   0.005  -0.002  -0.002   0.003  -6.626
 -0.007  -0.003   0.005  -6.554   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.724  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.003  -0.086
 -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   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.607   0.004   0.003  -0.006   0.001  -6.707   0.004   0.003
  0.004  -6.434   0.004  -0.001  -0.012   0.004  -6.538   0.003
  0.003   0.004  -6.411   0.005   0.001   0.003   0.003  -6.516
 -0.006  -0.001   0.005  -6.433   0.004  -0.006  -0.001   0.005
  0.001  -0.012   0.001   0.004  -6.608   0.001  -0.011   0.001
 -6.707   0.004   0.003  -0.006   0.001  -6.790   0.004   0.003
  0.004  -6.538   0.003  -0.001  -0.011   0.004  -6.626   0.003
  0.003   0.003  -6.516   0.005   0.001   0.003   0.003  -6.605
 -0.006  -0.001   0.005  -6.538   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.708   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.058
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -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   0.006   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
  2.542   0.008  -0.044  -0.188  -0.003  -1.707  -0.006   0.029   0.010   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.615   0.078  -0.072  -0.202  -0.004  -2.680  -0.050   0.049   0.032   0.030  -0.011  -0.278  -0.006  -0.001   0.020
 -0.044   0.078   4.489   0.112  -0.027   0.031  -0.051  -2.937  -0.073   0.018   1.051  -0.175  -0.002  -0.376  -0.002   0.000
 -0.188  -0.072   0.112   4.569   0.004   0.025   0.049  -0.071  -2.649  -0.001   0.040  -0.018  -0.001  -0.005  -0.279  -0.000
 -0.003  -0.202  -0.027   0.004   2.546   0.003   0.021   0.017  -0.003  -1.710  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.707  -0.004   0.031   0.025   0.003   2.464   0.003  -0.021   0.105  -0.002   0.002   0.001  -0.000  -0.002   0.055  -0.000
 -0.006  -2.680  -0.051   0.049   0.021   0.003   2.631   0.033  -0.034   0.099  -0.016   0.004   0.265   0.004   0.001  -0.019
  0.029  -0.050  -2.937  -0.071   0.017  -0.021   0.033   3.166   0.047  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.010   0.049  -0.073  -2.649  -0.003   0.105  -0.034   0.047   2.610   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.032   0.018  -0.001  -1.710  -0.002   0.099  -0.012   0.001   2.466   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.030   1.051   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.000   0.265   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.279   0.001   0.055   0.001   0.001   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.020   0.000  -0.000   0.003  -0.000  -0.019  -0.000   0.000  -0.003   0.000  -0.000  -0.014  -0.000   0.000   0.001
 -0.000   0.000   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.022   0.140   0.026   0.059  -0.116  -0.014  -0.086  -0.015  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.022   0.067   0.011   0.032   0.014  -0.015  -0.038  -0.007  -0.020  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.140   0.011   0.191   0.005   0.089  -0.094  -0.007  -0.112  -0.003  -0.060   0.021  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.032   0.005   0.087   0.008  -0.017  -0.020  -0.003  -0.050  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.059   0.014   0.089   0.008   0.119  -0.040  -0.008  -0.055  -0.005  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.015  -0.094  -0.017  -0.040   0.067   0.009   0.056   0.009   0.027  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.014  -0.038  -0.007  -0.020  -0.008   0.009   0.016   0.004   0.013   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.086  -0.007  -0.112  -0.003  -0.055   0.056   0.004   0.059   0.002   0.036  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.020  -0.003  -0.050  -0.005   0.009   0.013   0.002   0.024   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.060  -0.005  -0.072   0.027   0.005   0.036   0.003   0.038  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.021  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   0.001  -0.003   0.002   0.000   0.003  -0.001   0.002  -0.001   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)        -0.012         0.015
    CHARGE:  cpu time      0.3920: real time      0.3921
    FORLOC:  cpu time      0.0141: real time      0.0141
    FORNL :  cpu time      1.8945: real time      1.8948
    STRESS:  cpu time      3.1765: real time      3.1771
    FORCOR:  cpu time      0.0475: real time      0.0475
    FORHAR:  cpu time      0.0092: real time      0.0092
    MIXING:  cpu time      0.1108: real time      0.1108
    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   289.56963   289.56963   289.56963
  Ewald   35288.77793 35279.68016-42068.29155   126.83477   104.60032   100.15203
  Hartree 37478.52248 37495.27106-36558.45647    76.37557    54.21862    48.34992
  E(xc)    -592.04481  -592.18984  -598.13595     0.17398     0.21327     0.21290
  Local  -75085.61357-75100.97844 76182.86663  -189.85565  -146.95837  -135.95592
  n-local    -3.35319    -2.04048    -3.79614     3.96959     1.38752     1.40441
  augment   629.33325   629.15203   672.92649    -2.48751    -1.17551    -1.52826
  Kinetic  1975.32860  1981.77273  2093.11641   -15.41797   -12.30170   -12.77142
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.47967   -19.76315     9.79906    -0.40722    -0.01585    -0.13633
  in kB     -57.12762   -57.95897    28.73748    -1.19425    -0.04648    -0.39982
  external pressure =      -28.78 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
 -----------------------------------------------------------------------------------------------
   0.126E+00 0.339E-01 0.192E+04   -.141E+00 -.468E-01 -.192E+04   0.961E-02 0.702E-02 -.120E+01   -.307E-05 0.297E-05 -.546E-03
   -.679E-01 0.798E-01 0.192E+04   0.139E+00 -.882E-01 -.192E+04   -.562E-01 0.602E-02 -.110E+01   0.270E-05 -.368E-05 -.545E-03
   0.757E-01 -.110E+00 0.192E+04   -.372E-01 0.149E+00 -.192E+04   -.175E-01 -.310E-01 -.127E+01   -.569E-05 0.232E-05 -.542E-03
   -.561E-02 0.738E-02 0.192E+04   0.343E-01 -.134E-01 -.192E+04   -.389E-01 -.186E-03 -.208E+01   0.524E-05 -.124E-05 -.540E-03
   0.477E+00 0.245E+01 0.215E+03   -.485E+00 -.276E+01 -.215E+03   0.205E-01 0.266E+00 0.101E+01   0.220E-05 -.253E-04 -.107E-02
   0.483E+00 -.930E+00 0.216E+03   -.437E+00 0.904E+00 -.216E+03   -.587E-01 0.515E-01 0.105E+01   -.177E-05 -.314E-05 -.108E-02
   -.257E+01 -.726E+00 0.214E+03   0.287E+01 0.940E+00 -.214E+03   -.259E+00 -.243E+00 0.999E+00   0.174E-04 0.127E-04 -.106E-02
   0.339E+01 -.762E+00 0.215E+03   -.360E+01 0.897E+00 -.215E+03   0.153E+00 -.111E+00 0.998E+00   -.187E-04 0.154E-04 -.107E-02
   0.151E+02 0.123E+02 -.134E+04   -.150E+02 -.122E+02 0.134E+04   -.235E-01 -.576E-01 -.109E+01   -.382E-05 0.577E-05 -.604E-03
   -.129E+02 0.438E+01 -.145E+04   0.129E+02 -.445E+01 0.145E+04   0.746E-01 0.808E-01 0.359E+00   0.654E-05 -.220E-05 -.635E-03
   -.769E+01 -.171E+02 -.145E+04   0.763E+01 0.173E+02 0.145E+04   0.622E-01 -.167E+00 0.115E+01   -.284E-05 0.187E-05 -.622E-03
   0.570E+01 -.656E+00 -.146E+04   -.566E+01 0.666E+00 0.146E+04   -.425E-01 -.626E-02 0.781E+00   0.182E-05 -.660E-05 -.629E-03
   0.121E+03 0.144E+03 -.127E+04   -.145E+03 -.172E+03 0.128E+04   0.234E+02 0.280E+02 -.657E+01   -.223E-04 -.455E-04 -.871E-05
   -.696E+02 -.160E+03 -.135E+04   0.518E+02 0.201E+03 0.136E+04   0.177E+02 -.408E+02 -.163E+02   0.212E-04 0.314E-05 0.860E-04
   -.872E+02 0.266E+02 -.217E+03   0.946E+02 -.299E+02 0.217E+03   -.741E+01 0.329E+01 -.155E+00   0.129E-04 -.436E-05 0.152E-04
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.969E+01 0.234E+02   0.000E+00 -.355E-13 -.909E-12   0.336E+02 -.969E+01 -.234E+02   0.117E-04 -.478E-04 -.886E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.004814     -0.005825     -1.021092
      4.15779      0.80017      8.00000         0.015097     -0.002381     -0.938350
      2.77186      3.20067      8.00000         0.020932      0.007617     -1.057996
      5.54372      3.20067      8.00000        -0.010080     -0.006178     -1.481641
      5.54372      1.60033     10.26321         0.013236     -0.038808      1.195779
      2.77186      1.60033     10.26321        -0.012715      0.025110      1.008225
      6.92965      4.00083     10.26321         0.043938     -0.029305      1.182560
      4.15779      4.00083     10.26321        -0.057877      0.024156      1.117447
      5.49663      0.00501     12.75446         0.011646      0.026711      0.024007
      5.49948      4.80010     12.66157        -0.001569      0.004037      0.001409
      6.88143      2.40146     12.67682        -0.001265      0.004592      0.003166
      4.11424      2.40399     12.66516        -0.001646      0.004644      0.002323
      8.24364      4.71278     14.77660         0.051812      0.083907      0.070558
      0.71539      0.92010     15.40950        -0.075139     -0.112598     -0.127702
      1.61167      0.50627     15.41902         0.008445      0.014321      0.021307
 -----------------------------------------------------------------------------------
    total drift:                               -0.000684      0.000298     -0.000721


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73729580 eV

  energy  without entropy=      -84.71315578  energy(sigma->0) =      -84.72522579
 d Force = 0.1776190E-02[-0.360E-02, 0.716E-02]  d Energy = 0.1732645E-02 0.435E-04
 d Force = 0.2348387E+02[ 0.234E+02, 0.235E+02]  d Ewald  = 0.2348395E+02-0.782E-04
 


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


    POTLOK:  cpu time      2.3456: real time      2.3461


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


 Finite differences progress:
  Degree of freedom:   6/  9
  Displacement:        1/  2
  Total:              11/ 18
      MLFF:  cpu time      0.0007: real time      0.0016
    WAVPRE:  cpu time      0.2908: real time      0.2909
    FEWALD:  cpu time      0.0091: real time      0.0091
    ORTHCH:  cpu time      0.2918: real time      0.2918
     LOOP+:  cpu time     96.5664: real time     96.6088


--------------------------------------- Ionic step       13  -------------------------------------------




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


    POTLOK:  cpu time      0.1094: real time      0.1095
    SETDIJ:  cpu time      2.2021: real time      2.2032
     EDDAV:  cpu time      1.2692: real time      1.2696
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2856: real time      0.2856
    MIXING:  cpu time      0.0670: real time      0.0670
    --------------------------------------------
      LOOP:  cpu time      3.9339: real time      3.9356

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4148151E-02  (-0.4939728E+00)
 number of electron     133.0000011 magnetization       1.1242863
 augmentation part       38.4892337 magnetization       0.5811185

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004031 electrons x Angstroem
 Tr[quadrupol]      -643.295824

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction          0.092732 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45796E-01    rms(broyden)= 0.45377E-01
  rms(prec ) = 0.46640E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.66236279
  Ewald energy   TEWEN  =     28541.03729184
  -Hartree energ DENC   =    -38455.51770008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71609203
  PAW double counting   =     11451.76091590   -11147.22808663
  entropy T*S    EENTRO =        -0.02414999
  eigenvalues    EBANDS =      -485.71583279
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73314758 eV

  energy without entropy =      -84.70899759  energy(sigma->0) =      -84.72107258


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




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


    POTLOK:  cpu time      0.0890: real time      0.0891
    SETDIJ:  cpu time      2.1944: real time      2.1950
     EDDAV:  cpu time      1.3088: real time      1.3092
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2761: real time      0.2761
    MIXING:  cpu time      0.0682: real time      0.0682
    --------------------------------------------
      LOOP:  cpu time      3.9372: real time      3.9383

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.4518582E-02  (-0.5324018E-02)
 number of electron     133.0000011 magnetization       1.1233579
 augmentation part       38.4838926 magnetization       0.5838653

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011139 electrons x Angstroem
 Tr[quadrupol]      -643.330110

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000021 eV
 added-field ion interaction          0.256255 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30088E-01    rms(broyden)= 0.30059E-01
  rms(prec ) = 0.34396E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9513
  0.9513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.82586805
  Ewald energy   TEWEN  =     28541.03729184
  -Hartree energ DENC   =    -38456.39580906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71896693
  PAW double counting   =     11454.39022815   -11149.85425840
  entropy T*S    EENTRO =        -0.02415520
  eigenvalues    EBANDS =      -485.01175782
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73766616 eV

  energy without entropy =      -84.71351095  energy(sigma->0) =      -84.72558856


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




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


    POTLOK:  cpu time      0.0989: real time      0.0992
    SETDIJ:  cpu time      2.1972: real time      2.1977
     EDDAV:  cpu time      1.3452: real time      1.3455
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2755: real time      0.2755
    MIXING:  cpu time      0.0687: real time      0.0687
    --------------------------------------------
      LOOP:  cpu time      3.9861: real time      3.9873

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.3561157E-02  (-0.2094030E-02)
 number of electron     133.0000011 magnetization       1.1233640
 augmentation part       38.4864511 magnetization       0.5744341

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004672 electrons x Angstroem
 Tr[quadrupol]      -643.323093

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction         -0.107483 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45884E-01    rms(broyden)= 0.45877E-01
  rms(prec ) = 0.67679E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8121
  1.3799  0.2442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.46214728
  Ewald energy   TEWEN  =     28541.03729184
  -Hartree energ DENC   =    -38456.71481571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.73348765
  PAW double counting   =     11454.93054502   -11150.40350327
  entropy T*S    EENTRO =        -0.02362209
  eigenvalues    EBANDS =      -484.33871739
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.74122731 eV

  energy without entropy =      -84.71760523  energy(sigma->0) =      -84.72941627


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0988: real time      0.0989
    SETDIJ:  cpu time      2.1993: real time      2.1999
     EDDAV:  cpu time      1.3732: real time      1.3738
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2753: real time      0.2753
    MIXING:  cpu time      0.0699: real time      0.0699
    --------------------------------------------
      LOOP:  cpu time      4.0171: real time      4.0184

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) : 0.3560172E-02  (-0.2109146E-02)
 number of electron     133.0000011 magnetization       1.1239302
 augmentation part       38.4871481 magnetization       0.5770796

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012119 electrons x Angstroem
 Tr[quadrupol]      -643.340542

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000024 eV
 added-field ion interaction          0.278803 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23530E-01    rms(broyden)= 0.23527E-01
  rms(prec ) = 0.28560E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7560
  1.7005  0.3832  0.1843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.84841256
  Ewald energy   TEWEN  =     28541.03729184
  -Hartree energ DENC   =    -38456.81256545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.73485846
  PAW double counting   =     11455.59780076   -11151.07321586
  entropy T*S    EENTRO =        -0.02459022
  eigenvalues    EBANDS =      -484.62161858
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73766714 eV

  energy without entropy =      -84.71307692  energy(sigma->0) =      -84.72537203


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




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


    POTLOK:  cpu time      0.1017: real time      0.1019
    SETDIJ:  cpu time      2.1908: real time      2.1914
     EDDAV:  cpu time      1.3586: real time      1.3590
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2864: real time      0.2865
    MIXING:  cpu time      0.0709: real time      0.0709
    --------------------------------------------
      LOOP:  cpu time      4.0090: real time      4.0103

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.3884320E-03  (-0.1811636E-03)
 number of electron     133.0000011 magnetization       1.1231270
 augmentation part       38.4840427 magnetization       0.5858172

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010027 electrons x Angstroem
 Tr[quadrupol]      -643.361711

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.230673 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13580E-01    rms(broyden)= 0.13579E-01
  rms(prec ) = 0.14165E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8667
  2.1588  0.8160  0.3089  0.1829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80029038
  Ewald energy   TEWEN  =     28541.03729184
  -Hartree energ DENC   =    -38457.38101771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.73337290
  PAW double counting   =     11456.31279909   -11151.78713028
  entropy T*S    EENTRO =        -0.02381664
  eigenvalues    EBANDS =      -484.00502765
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73727871 eV

  energy without entropy =      -84.71346207  energy(sigma->0) =      -84.72537039


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1021: real time      0.1022
    SETDIJ:  cpu time      2.2068: real time      2.2074
     EDDAV:  cpu time      1.3517: real time      1.3522
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3144: real time      0.3145
    MIXING:  cpu time      0.0722: real time      0.0722
    --------------------------------------------
      LOOP:  cpu time      4.0479: real time      4.0492

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.1925873E-06  (-0.2117372E-04)
 number of electron     133.0000011 magnetization       1.1231670
 augmentation part       38.4838004 magnetization       0.5789857

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010737 electrons x Angstroem
 Tr[quadrupol]      -643.369391

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.247002 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52999E-02    rms(broyden)= 0.52990E-02
  rms(prec ) = 0.56453E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8226
  2.2941  0.9083  0.1855  0.3927  0.3323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81661620
  Ewald energy   TEWEN  =     28541.03729184
  -Hartree energ DENC   =    -38457.52728775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.73288617
  PAW double counting   =     11456.56210477   -11152.03680470
  entropy T*S    EENTRO =        -0.02415552
  eigenvalues    EBANDS =      -483.87388927
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73727890 eV

  energy without entropy =      -84.71312339  energy(sigma->0) =      -84.72520115


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1134: real time      0.1136
    SETDIJ:  cpu time      2.2007: real time      2.2011
     EDDAV:  cpu time      1.3423: real time      1.3428
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2850: real time      0.2850
    MIXING:  cpu time      0.0833: real time      0.0834
    --------------------------------------------
      LOOP:  cpu time      4.0253: real time      4.0265

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.1120871E-04  (-0.4993255E-05)
 number of electron     133.0000011 magnetization       1.1230120
 augmentation part       38.4846736 magnetization       0.5807646

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010977 electrons x Angstroem
 Tr[quadrupol]      -643.370769

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000020 eV
 added-field ion interaction          0.252538 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25385E-02    rms(broyden)= 0.25383E-02
  rms(prec ) = 0.27311E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8050
  2.3646  0.9465  0.6321  0.1842  0.3794  0.3233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.82215163
  Ewald energy   TEWEN  =     28541.03729184
  -Hartree energ DENC   =    -38457.55907491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.73456148
  PAW double counting   =     11456.55074626   -11152.02720778
  entropy T*S    EENTRO =        -0.02402223
  eigenvalues    EBANDS =      -483.84767334
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73726769 eV

  energy without entropy =      -84.71324546  energy(sigma->0) =      -84.72525658


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1123: real time      0.1124
    SETDIJ:  cpu time      2.1818: real time      2.1825
     EDDAV:  cpu time      1.3273: real time      1.3278
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2685: real time      0.2686
    MIXING:  cpu time      0.0836: real time      0.0838
    --------------------------------------------
      LOOP:  cpu time      3.9741: real time      3.9757

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.1011576E-06  (-0.1669470E-05)
 number of electron     133.0000011 magnetization       1.1229123
 augmentation part       38.4850092 magnetization       0.5796361

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011488 electrons x Angstroem
 Tr[quadrupol]      -643.372946

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000022 eV
 added-field ion interaction          0.264288 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13719E-02    rms(broyden)= 0.13716E-02
  rms(prec ) = 0.15045E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8866
  2.4256  1.1928  1.1928  0.5185  0.1844  0.3877  0.3046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.83389957
  Ewald energy   TEWEN  =     28541.03729184
  -Hartree energ DENC   =    -38457.60148591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.73559348
  PAW double counting   =     11456.59218760   -11152.06944198
  entropy T*S    EENTRO =        -0.02410990
  eigenvalues    EBANDS =      -483.81716185
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73726780 eV

  energy without entropy =      -84.71315789  energy(sigma->0) =      -84.72521284


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1176: real time      0.1184
    SETDIJ:  cpu time      2.1638: real time      2.1647
     EDDAV:  cpu time      1.3169: real time      1.3174
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2697: real time      0.2697
    MIXING:  cpu time      0.0879: real time      0.0879
    --------------------------------------------
      LOOP:  cpu time      3.9565: real time      3.9588

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.5881608E-05  (-0.9243852E-06)
 number of electron     133.0000011 magnetization       1.1228643
 augmentation part       38.4849793 magnetization       0.5799979

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012527 electrons x Angstroem
 Tr[quadrupol]      -643.378349

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000026 eV
 added-field ion interaction          0.288189 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12837E-02    rms(broyden)= 0.12837E-02
  rms(prec ) = 0.18369E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8818
  2.4647  1.6843  1.0553  0.1845  0.5413  0.4469  0.3765  0.3009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.85779696
  Ewald energy   TEWEN  =     28541.03729184
  -Hartree energ DENC   =    -38457.70077404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.73622044
  PAW double counting   =     11456.70859341   -11152.18591046
  entropy T*S    EENTRO =        -0.02410529
  eigenvalues    EBANDS =      -483.74234587
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73727368 eV

  energy without entropy =      -84.71316839  energy(sigma->0) =      -84.72522103


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1078: real time      0.1079
    SETDIJ:  cpu time      2.1915: real time      2.1940
     EDDAV:  cpu time      1.3692: real time      1.3709
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2777: real time      0.2778
    MIXING:  cpu time      0.0896: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time      4.0365: real time      4.0409

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.1758606E-05  (-0.2872902E-06)
 number of electron     133.0000011 magnetization       1.1228353
 augmentation part       38.4849685 magnetization       0.5798593

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012881 electrons x Angstroem
 Tr[quadrupol]      -643.380848

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000027 eV
 added-field ion interaction          0.296347 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88478E-03    rms(broyden)= 0.88477E-03
  rms(prec ) = 0.14099E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8967
  2.5120  1.9524  0.9301  0.9301  0.1845  0.5152  0.4049  0.3021  0.3390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.86595285
  Ewald energy   TEWEN  =     28541.03729184
  -Hartree energ DENC   =    -38457.74809772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.73648728
  PAW double counting   =     11456.73452510   -11152.21181637
  entropy T*S    EENTRO =        -0.02410360
  eigenvalues    EBANDS =      -483.70347417
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73727544 eV

  energy without entropy =      -84.71317184  energy(sigma->0) =      -84.72522364


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1125: real time      0.1127
    SETDIJ:  cpu time      2.1851: real time      2.1859
     EDDAV:  cpu time      1.2926: real time      1.2930
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2726: real time      0.2727
    MIXING:  cpu time      0.0922: real time      0.0922
    --------------------------------------------
      LOOP:  cpu time      3.9556: real time      3.9570

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2080393E-05  (-0.1268570E-06)
 number of electron     133.0000011 magnetization       1.1228382
 augmentation part       38.4849595 magnetization       0.5797869

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013217 electrons x Angstroem
 Tr[quadrupol]      -643.383495

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000029 eV
 added-field ion interaction          0.304061 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44746E-03    rms(broyden)= 0.44745E-03
  rms(prec ) = 0.80678E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9022
  2.5341  2.0557  0.9887  0.9887  0.6515  0.5799  0.1845  0.3970  0.3019  0.3403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.87366583
  Ewald energy   TEWEN  =     28541.03729184
  -Hartree energ DENC   =    -38457.79857995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.73680240
  PAW double counting   =     11456.74809598   -11152.22538291
  entropy T*S    EENTRO =        -0.02409841
  eigenvalues    EBANDS =      -483.66103165
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73727752 eV

  energy without entropy =      -84.71317911  energy(sigma->0) =      -84.72522831


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




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1088: real time      0.1089
    SETDIJ:  cpu time      2.1924: real time      2.1932
     EDDAV:  cpu time      1.2546: real time      1.2550
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2835: real time      0.2836
    MIXING:  cpu time      0.0784: real time      0.0784
    --------------------------------------------
      LOOP:  cpu time      3.9184: real time      3.9197

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3345020E-05  (-0.3797460E-07)
 number of electron     133.0000011 magnetization       1.1228234
 augmentation part       38.4849601 magnetization       0.5798760

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013542 electrons x Angstroem
 Tr[quadrupol]      -643.385669

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000030 eV
 added-field ion interaction          0.311535 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35083E-03    rms(broyden)= 0.35083E-03
  rms(prec ) = 0.61583E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9339
  2.5651  2.2243  1.2012  1.2012  0.8860  0.1845  0.5280  0.4308  0.4097  0.3023
  0.3395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.88113823
  Ewald energy   TEWEN  =     28541.03729184
  -Hartree energ DENC   =    -38457.83739443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.73703170
  PAW double counting   =     11456.75179756   -11152.22911212
  entropy T*S    EENTRO =        -0.02409470
  eigenvalues    EBANDS =      -483.62989831
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73728086 eV

  energy without entropy =      -84.71318617  energy(sigma->0) =      -84.72523351


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




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


    POTLOK:  cpu time      0.1014: real time      0.1015
    SETDIJ:  cpu time      2.1971: real time      2.1978
     EDDAV:  cpu time      1.2689: real time      1.2692
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2827: real time      0.2827
    MIXING:  cpu time      0.0796: real time      0.0797
    --------------------------------------------
      LOOP:  cpu time      3.9304: real time      3.9316

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.7198134E-05  (-0.4704862E-07)
 number of electron     133.0000011 magnetization       1.1228187
 augmentation part       38.4849516 magnetization       0.5798025

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014296 electrons x Angstroem
 Tr[quadrupol]      -643.390236

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000034 eV
 added-field ion interaction          0.328884 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31135E-03    rms(broyden)= 0.31135E-03
  rms(prec ) = 0.52485E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9841
  2.7543  2.5853  1.3689  1.3689  0.9042  0.6401  0.1845  0.5026  0.4691  0.3902
  0.3021  0.3387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.89848332
  Ewald energy   TEWEN  =     28541.03729184
  -Hartree energ DENC   =    -38457.91428165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.73742931
  PAW double counting   =     11456.75310330   -11152.23043520
  entropy T*S    EENTRO =        -0.02409312
  eigenvalues    EBANDS =      -483.57074522
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73728806 eV

  energy without entropy =      -84.71319494  energy(sigma->0) =      -84.72524150


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




--------------------------------------- Iteration     13(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0892: real time      0.0893
    SETDIJ:  cpu time      2.2073: real time      2.2102
     EDDAV:  cpu time      1.2734: real time      1.2740
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3308: real time      0.3308
    MIXING:  cpu time      0.0835: real time      0.0835
    --------------------------------------------
      LOOP:  cpu time      3.9848: real time      3.9885

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.5214213E-05  (-0.2276710E-07)
 number of electron     133.0000011 magnetization       1.1228187
 augmentation part       38.4849456 magnetization       0.5797865

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014819 electrons x Angstroem
 Tr[quadrupol]      -643.393413

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000036 eV
 added-field ion interaction          0.340920 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27609E-03    rms(broyden)= 0.27609E-03
  rms(prec ) = 0.45078E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0007
  3.1842  2.5548  1.3906  1.3906  0.8883  0.8883  0.1845  0.5346  0.5346  0.3021
  0.4359  0.3369  0.3840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.91051694
  Ewald energy   TEWEN  =     28541.03729184
  -Hartree energ DENC   =    -38457.96401826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.73762839
  PAW double counting   =     11456.74627140   -11152.22358148
  entropy T*S    EENTRO =        -0.02409384
  eigenvalues    EBANDS =      -483.53326762
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73729327 eV

  energy without entropy =      -84.71319943  energy(sigma->0) =      -84.72524635


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




--------------------------------------- Iteration     13(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0907: real time      0.0911
    SETDIJ:  cpu time      2.2225: real time      2.2255
     EDDAV:  cpu time      1.1875: real time      1.1878
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2822: real time      0.2824
    MIXING:  cpu time      0.0822: real time      0.0822
    --------------------------------------------
      LOOP:  cpu time      3.8658: real time      3.8696

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4244968E-05  (-0.1453437E-07)
 number of electron     133.0000011 magnetization       1.1228277
 augmentation part       38.4849535 magnetization       0.5797751

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.015166 electrons x Angstroem
 Tr[quadrupol]      -643.395638

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000038 eV
 added-field ion interaction          0.348901 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20802E-03    rms(broyden)= 0.20802E-03
  rms(prec ) = 0.32061E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0467
  3.7660  2.5628  1.5927  1.1914  1.1914  1.0848  0.6685  0.1845  0.5441  0.4573
  0.3021  0.4022  0.3378  0.3683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.91849670
  Ewald energy   TEWEN  =     28541.03729184
  -Hartree energ DENC   =    -38457.99578973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.73774224
  PAW double counting   =     11456.73642189   -11152.21373465
  entropy T*S    EENTRO =        -0.02409206
  eigenvalues    EBANDS =      -483.50959309
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73729752 eV

  energy without entropy =      -84.71320546  energy(sigma->0) =      -84.72525149


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




--------------------------------------- Iteration     13(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0885: real time      0.0886
    SETDIJ:  cpu time      2.1929: real time      2.1933
     EDDAV:  cpu time      1.1489: real time      1.1499
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2815: real time      0.2816
    MIXING:  cpu time      0.0840: real time      0.0840
    --------------------------------------------
      LOOP:  cpu time      3.7964: real time      3.7980

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4386864E-05  (-0.1089991E-07)
 number of electron     133.0000011 magnetization       1.1228393
 augmentation part       38.4849509 magnetization       0.5797930

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.015482 electrons x Angstroem
 Tr[quadrupol]      -643.397724

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000040 eV
 added-field ion interaction          0.356167 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12641E-03    rms(broyden)= 0.12640E-03
  rms(prec ) = 0.20123E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1345
  4.7414  2.5695  1.9795  1.3897  1.3897  0.9604  0.8401  0.1845  0.5861  0.5419
  0.4512  0.3021  0.3904  0.3381  0.3534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.92576108
  Ewald energy   TEWEN  =     28541.03729184
  -Hartree energ DENC   =    -38458.02342732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.73782428
  PAW double counting   =     11456.72879438   -11152.20610265
  entropy T*S    EENTRO =        -0.02409088
  eigenvalues    EBANDS =      -483.48931199
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73730191 eV

  energy without entropy =      -84.71321103  energy(sigma->0) =      -84.72525647


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




--------------------------------------- Iteration     13(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1127: real time      0.1128
    SETDIJ:  cpu time      2.2055: real time      2.2058
     EDDAV:  cpu time      1.0815: real time      1.0819
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2777: real time      0.2778
    MIXING:  cpu time      0.0861: real time      0.0861
    --------------------------------------------
      LOOP:  cpu time      3.7641: real time      3.7650

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.3456262E-05  (-0.7494275E-08)
 number of electron     133.0000011 magnetization       1.1228493
 augmentation part       38.4849533 magnetization       0.5798041

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.015703 electrons x Angstroem
 Tr[quadrupol]      -643.399265

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000041 eV
 added-field ion interaction          0.361267 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61939E-04    rms(broyden)= 0.61934E-04
  rms(prec ) = 0.10056E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1867
  5.4653  2.6432  2.3613  1.4256  1.4256  0.9346  0.9346  0.6953  0.1845  0.5765
  0.5224  0.4373  0.3021  0.3913  0.3371  0.3502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.93085998
  Ewald energy   TEWEN  =     28541.03729184
  -Hartree energ DENC   =    -38458.04134154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.73787861
  PAW double counting   =     11456.72475582   -11152.20206044
  entropy T*S    EENTRO =        -0.02408972
  eigenvalues    EBANDS =      -483.47655927
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73730536 eV

  energy without entropy =      -84.71321565  energy(sigma->0) =      -84.72526050


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




--------------------------------------- Iteration     13(  18)  ---------------------------------------


    POTLOK:  cpu time      0.1124: real time      0.1125
    SETDIJ:  cpu time      2.2050: real time      2.2082
     EDDAV:  cpu time      1.1079: real time      1.1084
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2829: real time      0.2830
    MIXING:  cpu time      0.0896: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time      3.7985: real time      3.8023

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.2198656E-05  (-0.3250508E-08)
 number of electron     133.0000011 magnetization       1.1228600
 augmentation part       38.4849527 magnetization       0.5798021

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.015805 electrons x Angstroem
 Tr[quadrupol]      -643.400132

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000041 eV
 added-field ion interaction          0.363607 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23185E-04    rms(broyden)= 0.23177E-04
  rms(prec ) = 0.38972E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2318
  6.1034  2.8053  2.4904  1.6873  1.0793  1.0793  1.0369  0.9762  0.1845  0.6545
  0.5143  0.5143  0.4338  0.3021  0.3912  0.3375  0.3501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.93319932
  Ewald energy   TEWEN  =     28541.03729184
  -Hartree energ DENC   =    -38458.04917671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.73788517
  PAW double counting   =     11456.72513889   -11152.20243697
  entropy T*S    EENTRO =        -0.02408926
  eigenvalues    EBANDS =      -483.47107920
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73730756 eV

  energy without entropy =      -84.71321830  energy(sigma->0) =      -84.72526293


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




--------------------------------------- Iteration     13(  19)  ---------------------------------------


    POTLOK:  cpu time      0.1129: real time      0.1131
    SETDIJ:  cpu time      2.2513: real time      2.2541
     EDDAV:  cpu time      1.0671: real time      1.0675
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2835: real time      0.2836
    MIXING:  cpu time      0.0894: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time      3.8049: real time      3.8083

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.1344240E-05  (-0.1248621E-08)
 number of electron     133.0000011 magnetization       1.1228658
 augmentation part       38.4849527 magnetization       0.5798097

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.015865 electrons x Angstroem
 Tr[quadrupol]      -643.400835

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000042 eV
 added-field ion interaction          0.364974 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16800E-04    rms(broyden)= 0.16794E-04
  rms(prec ) = 0.23658E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2541
  6.4259  3.0142  2.5215  1.8008  1.2547  1.2547  0.9766  0.9766  0.7343  0.1845
  0.5642  0.5642  0.4842  0.4369  0.3021  0.3902  0.3374  0.3510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.93456623
  Ewald energy   TEWEN  =     28541.03729184
  -Hartree energ DENC   =    -38458.05412378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.73787528
  PAW double counting   =     11456.72797357   -11152.20526427
  entropy T*S    EENTRO =        -0.02408875
  eigenvalues    EBANDS =      -483.46749838
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73730890 eV

  energy without entropy =      -84.71322015  energy(sigma->0) =      -84.72526453


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




--------------------------------------- Iteration     13(  20)  ---------------------------------------


    POTLOK:  cpu time      0.1093: real time      0.1093
    SETDIJ:  cpu time      2.2010: real time      2.2016
     EDDAV:  cpu time      1.0627: real time      1.0630
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2932: real time      0.2932
    MIXING:  cpu time      0.0946: real time      0.0946
    --------------------------------------------
      LOOP:  cpu time      3.7614: real time      3.7625

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.6352057E-06  (-0.3818152E-09)
 number of electron     133.0000011 magnetization       1.1228704
 augmentation part       38.4849532 magnetization       0.5798133

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.015871 electrons x Angstroem
 Tr[quadrupol]      -643.401159

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000042 eV
 added-field ion interaction          0.365121 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16044E-04    rms(broyden)= 0.16042E-04
  rms(prec ) = 0.24488E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2947
  6.6301  3.5533  2.5383  2.0164  1.4326  1.2813  1.0861  1.0861  0.8394  0.1845
  0.6108  0.5766  0.4988  0.3021  0.4548  0.4279  0.3916  0.3375  0.3511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.93471301
  Ewald energy   TEWEN  =     28541.03729184
  -Hartree energ DENC   =    -38458.05538452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.73786146
  PAW double counting   =     11456.73035384   -11152.20764136
  entropy T*S    EENTRO =        -0.02408855
  eigenvalues    EBANDS =      -483.46637460
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73730954 eV

  energy without entropy =      -84.71322099  energy(sigma->0) =      -84.72526526


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




--------------------------------------- Iteration     13(  21)  ---------------------------------------


    POTLOK:  cpu time      0.1132: real time      0.1133
    SETDIJ:  cpu time      2.2077: real time      2.2083
     EDDAV:  cpu time      1.0560: real time      1.0564
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2926: real time      0.2927
    MIXING:  cpu time      0.0959: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time      3.7660: real time      3.7673

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.4548638E-06  (-0.2395015E-09)
 number of electron     133.0000011 magnetization       1.1228719
 augmentation part       38.4849529 magnetization       0.5798163

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.015859 electrons x Angstroem
 Tr[quadrupol]      -643.401408

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000042 eV
 added-field ion interaction          0.364857 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13264E-04    rms(broyden)= 0.13263E-04
  rms(prec ) = 0.22390E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3219
  6.6289  4.2114  2.5429  2.2587  1.6629  1.1756  1.1756  1.1321  0.7757  0.7757
  0.1845  0.6553  0.5177  0.5177  0.3021  0.4369  0.3374  0.3506  0.3906  0.4065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.93444881
  Ewald energy   TEWEN  =     28541.03729184
  -Hartree energ DENC   =    -38458.05601873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.73784624
  PAW double counting   =     11456.73206359   -11152.20934758
  entropy T*S    EENTRO =        -0.02408854
  eigenvalues    EBANDS =      -483.46546497
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73730999 eV

  energy without entropy =      -84.71322146  energy(sigma->0) =      -84.72526573


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




--------------------------------------- Iteration     13(  22)  ---------------------------------------


    POTLOK:  cpu time      0.1152: real time      0.1153
    SETDIJ:  cpu time      2.2153: real time      2.2188
     EDDAV:  cpu time      1.0976: real time      1.0979
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2896: real time      0.2898
    MIXING:  cpu time      0.0986: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      3.8170: real time      3.8212

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.1933658E-06  (-0.8033270E-10)
 number of electron     133.0000011 magnetization       1.1228728
 augmentation part       38.4849526 magnetization       0.5798164

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.015847 electrons x Angstroem
 Tr[quadrupol]      -643.401544

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000042 eV
 added-field ion interaction          0.364566 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99203E-05    rms(broyden)= 0.99202E-05
  rms(prec ) = 0.17915E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3335
  6.6262  4.7441  2.5455  2.3590  1.7341  1.2564  1.2564  1.1311  0.8574  0.8574
  0.1845  0.6577  0.5380  0.5380  0.4998  0.3021  0.4393  0.3374  0.3506  0.3908
  0.3985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.93415812
  Ewald energy   TEWEN  =     28541.03729184
  -Hartree energ DENC   =    -38458.05663733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.73784058
  PAW double counting   =     11456.73228105   -11152.20956366
  entropy T*S    EENTRO =        -0.02408861
  eigenvalues    EBANDS =      -483.46455153
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73731019 eV

  energy without entropy =      -84.71322158  energy(sigma->0) =      -84.72526588


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




--------------------------------------- Iteration     13(  23)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.2260: real time      2.2288
     EDDAV:  cpu time      1.0642: real time      1.0648
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2752: real time      0.2753
    MIXING:  cpu time      0.0963: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      3.7733: real time      3.7771

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.1319204E-06  (-0.3379303E-10)
 number of electron     133.0000011 magnetization       1.1228743
 augmentation part       38.4849524 magnetization       0.5798170

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.015837 electrons x Angstroem
 Tr[quadrupol]      -643.401689

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000042 eV
 added-field ion interaction          0.364344 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84518E-05    rms(broyden)= 0.84518E-05
  rms(prec ) = 0.14979E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3518
  6.6106  5.1549  2.5624  2.2780  1.9126  1.5072  1.2528  1.2528  0.9375  0.9375
  0.7744  0.1845  0.6336  0.5392  0.5183  0.3021  0.4679  0.3374  0.3507  0.4342
  0.3908  0.4014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.93393616
  Ewald energy   TEWEN  =     28541.03729184
  -Hartree energ DENC   =    -38458.05774052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.73783963
  PAW double counting   =     11456.73186840   -11152.20915048
  entropy T*S    EENTRO =        -0.02408867
  eigenvalues    EBANDS =      -483.46322603
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73731032 eV

  energy without entropy =      -84.71322165  energy(sigma->0) =      -84.72526598


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




--------------------------------------- Iteration     13(  24)  ---------------------------------------


    POTLOK:  cpu time      0.1117: real time      0.1122
    SETDIJ:  cpu time      2.1933: real time      2.1949
     EDDAV:  cpu time      1.0434: real time      1.0441
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2720: real time      0.2720
    MIXING:  cpu time      0.0986: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      3.7196: real time      3.7224

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1388398E-06  (-0.3144324E-10)
 number of electron     133.0000011 magnetization       1.1228753
 augmentation part       38.4849522 magnetization       0.5798179

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.015825 electrons x Angstroem
 Tr[quadrupol]      -643.401925

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000041 eV
 added-field ion interaction          0.364056 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68869E-05    rms(broyden)= 0.68868E-05
  rms(prec ) = 0.11663E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3849
  6.3728  5.8500  2.6628  2.4522  2.2132  1.7539  1.2373  1.2373  1.0201  0.8995
  0.8995  0.7294  0.1845  0.6171  0.5378  0.5134  0.3021  0.4620  0.4333  0.3374
  0.3507  0.3964  0.3907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.93364843
  Ewald energy   TEWEN  =     28541.03729184
  -Hartree energ DENC   =    -38458.05991895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.73784215
  PAW double counting   =     11456.73089089   -11152.20817343
  entropy T*S    EENTRO =        -0.02408869
  eigenvalues    EBANDS =      -483.46076205
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73731046 eV

  energy without entropy =      -84.71322177  energy(sigma->0) =      -84.72526611


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




--------------------------------------- Iteration     13(  25)  ---------------------------------------


    POTLOK:  cpu time      0.1113: real time      0.1114
    SETDIJ:  cpu time      2.1574: real time      2.1583
     EDDAV:  cpu time      1.0622: real time      1.0627
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.3316: real time      3.3330

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.6359915E-07  (-0.2655976E-10)
 number of electron     133.0000011 magnetization       1.1228753
 augmentation part       38.4849522 magnetization       0.5798179

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.015812 electrons x Angstroem
 Tr[quadrupol]      -643.402065

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000041 eV
 added-field ion interaction          0.363763 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.93335543
  Ewald energy   TEWEN  =     28541.03729184
  -Hartree energ DENC   =    -38458.06121934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.73784285
  PAW double counting   =     11456.73053697   -11152.20782025
  entropy T*S    EENTRO =        -0.02408875
  eigenvalues    EBANDS =      -483.45916863
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73731052 eV

  energy without entropy =      -84.71322177  energy(sigma->0) =      -84.72526615


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.5404       2 -73.5587       3 -73.5573       4 -73.5699       5 -73.9319
       6 -73.7691       7 -73.9185       8 -73.9339       9 -74.4236      10 -73.4606
      11 -73.4934      12 -73.4345      13 -76.5588      14 -76.9874      15 -39.8355
 
 
 
 E-fermi :   0.2502     XC(G=0):  -5.8527     alpha+bet : -5.8255

 val. band max:        0.2501693295   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2601968387   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0100275092
 Fermi energy:         0.2501742203

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.0792      1.00000
      2     -16.2396      1.00000
      3      -9.0053      1.00000
      4      -8.2355      1.00000
      5      -7.3726      1.00000
      6      -6.8858      1.00000
      7      -6.4362      1.00000
      8      -6.3923      1.00000
      9      -6.3837      1.00000
     10      -6.2385      1.00000
     11      -6.1627      1.00000
     12      -6.1588      1.00000
     13      -6.0372      1.00000
     14      -5.7669      1.00000
     15      -5.7297      1.00000
     16      -5.7146      1.00000
     17      -5.6622      1.00000
     18      -5.5435      1.00000
     19      -5.5119      1.00000
     20      -5.3758      1.00000
     21      -4.2039      1.00000
     22      -3.9898      1.00000
     23      -3.9556      1.00000
     24      -3.7850      1.00000
     25      -3.7682      1.00000
     26      -3.7370      1.00000
     27      -3.5797      1.00000
     28      -3.4482      1.00000
     29      -3.4464      1.00000
     30      -3.1370      1.00000
     31      -3.1259      1.00000
     32      -3.0193      1.00000
     33      -3.0144      1.00000
     34      -2.9380      1.00000
     35      -2.7155      1.00000
     36      -2.6925      1.00000
     37      -2.6513      1.00000
     38      -2.5068      1.00000
     39      -2.2099      1.00000
     40      -2.0794      1.00000
     41      -1.9716      1.00000
     42      -1.4811      1.00000
     43      -1.3327      1.00000
     44      -1.2392      1.00000
     45      -1.2370      1.00000
     46      -1.1960      1.00000
     47      -1.1892      1.00000
     48      -1.1586      1.00000
     49      -0.9939      1.00000
     50      -0.8441      1.00000
     51      -0.6021      1.00000
     52      -0.5280      1.00000
     53      -0.3773      1.00000
     54      -0.1910      1.00000
     55      -0.1651      1.00000
     56      -0.0804      1.00000
     57      -0.0158      1.00000
     58      -0.0101      1.00000
     59       0.0535      1.00000
     60       0.0872      1.00000
     61       0.2287      0.72810
     62       0.2502      0.50006
     63       0.2602      0.38840
     64       0.4263      0.00000
     65       0.4352      0.00000
     66       0.5177      0.00000
     67       0.5752      0.00000
     68       0.5772      0.00000
     69       0.5799      0.00000
     70       0.6414      0.00000
     71       1.1711      0.00000
     72       1.2526      0.00000
     73       1.3705      0.00000
     74       1.6643      0.00000
     75       2.7592      0.00000
     76       2.8928      0.00000
     77       2.9478      0.00000
     78       2.9804      0.00000
     79       2.9881      0.00000
     80       3.0255      0.00000
     81       4.5806      0.00000
     82       5.4875      0.00000
     83       5.8603      0.00000
     84       5.9891      0.00000
     85       6.0646      0.00000
     86       6.1517      0.00000
     87       6.2417      0.00000
     88       6.3120      0.00000
     89       6.4946      0.00000
     90       6.6024      0.00000
     91       7.0062      0.00000
     92       7.0701      0.00000
     93       7.8368      0.00000
     94       7.9789      0.00000
     95       8.6931      0.00000
     96       9.3591      0.00000
     97       9.6754      0.00000
     98       9.9688      0.00000
     99      10.0982      0.00000
    100      10.5195      0.00000
    101      10.7921      0.00000
    102      10.9057      0.00000
    103      11.0185      0.00000
    104      11.2490      0.00000
    105      11.3154      0.00000
    106      11.3213      0.00000
    107      11.3820      0.00000
    108      11.6878      0.00000
    109      11.8013      0.00000
    110      11.9581      0.00000
    111      12.1651      0.00000
    112      12.2121      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.0783      1.00000
      2     -16.2424      1.00000
      3      -8.2618      1.00000
      4      -7.1799      1.00000
      5      -7.1275      1.00000
      6      -6.2520      1.00000
      7      -5.9064      1.00000
      8      -5.8032      1.00000
      9      -5.6823      1.00000
     10      -5.5221      1.00000
     11      -5.4388      1.00000
     12      -5.3207      1.00000
     13      -5.2888      1.00000
     14      -5.1457      1.00000
     15      -5.0953      1.00000
     16      -4.8430      1.00000
     17      -4.8202      1.00000
     18      -4.6020      1.00000
     19      -4.5276      1.00000
     20      -4.4302      1.00000
     21      -4.4023      1.00000
     22      -4.0956      1.00000
     23      -4.0614      1.00000
     24      -3.9988      1.00000
     25      -3.9618      1.00000
     26      -3.8824      1.00000
     27      -3.8334      1.00000
     28      -3.6003      1.00000
     29      -3.5200      1.00000
     30      -3.4031      1.00000
     31      -3.2561      1.00000
     32      -3.1959      1.00000
     33      -3.1583      1.00000
     34      -3.1011      1.00000
     35      -3.0099      1.00000
     36      -2.9309      1.00000
     37      -2.8687      1.00000
     38      -2.8359      1.00000
     39      -2.7689      1.00000
     40      -2.7358      1.00000
     41      -2.7099      1.00000
     42      -2.6031      1.00000
     43      -2.4672      1.00000
     44      -2.4261      1.00000
     45      -2.3516      1.00000
     46      -2.0601      1.00000
     47      -1.9772      1.00000
     48      -1.9645      1.00000
     49      -1.8799      1.00000
     50      -1.6912      1.00000
     51      -1.6603      1.00000
     52      -1.5580      1.00000
     53      -1.5516      1.00000
     54      -1.4477      1.00000
     55      -1.4013      1.00000
     56      -1.2841      1.00000
     57      -1.2644      1.00000
     58      -1.1379      1.00000
     59      -0.9694      1.00000
     60      -0.8280      1.00000
     61      -0.7231      1.00000
     62      -0.6501      1.00000
     63      -0.5897      1.00000
     64      -0.4193      1.00000
     65      -0.2958      1.00000
     66      -0.0314      1.00000
     67       0.0009      1.00000
     68       0.1440      0.99867
     69       0.2276      0.73833
     70       0.2971      0.09242
     71       0.6849      0.00000
     72       1.6346      0.00000
     73       2.1916      0.00000
     74       2.2581      0.00000
     75       2.2941      0.00000
     76       3.0763      0.00000
     77       3.1584      0.00000
     78       4.4873      0.00000
     79       4.8482      0.00000
     80       4.9914      0.00000
     81       5.0662      0.00000
     82       5.7666      0.00000
     83       6.2710      0.00000
     84       7.0285      0.00000
     85       7.4152      0.00000
     86       7.5657      0.00000
     87       7.6316      0.00000
     88       7.6389      0.00000
     89       7.7076      0.00000
     90       8.1120      0.00000
     91       8.1711      0.00000
     92       8.1873      0.00000
     93       8.3613      0.00000
     94       8.8809      0.00000
     95       9.0855      0.00000
     96       9.5724      0.00000
     97       9.6440      0.00000
     98       9.6866      0.00000
     99       9.7793      0.00000
    100       9.9970      0.00000
    101      10.1018      0.00000
    102      10.1748      0.00000
    103      10.5556      0.00000
    104      10.7673      0.00000
    105      10.9241      0.00000
    106      11.1549      0.00000
    107      11.6268      0.00000
    108      11.6618      0.00000
    109      11.9037      0.00000
    110      12.2441      0.00000
    111      12.4761      0.00000
    112      12.6170      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.0777      1.00000
      2     -16.2487      1.00000
      3      -8.2399      1.00000
      4      -7.1663      1.00000
      5      -7.1245      1.00000
      6      -6.2077      1.00000
      7      -5.9115      1.00000
      8      -5.8510      1.00000
      9      -5.5984      1.00000
     10      -5.4890      1.00000
     11      -5.4313      1.00000
     12      -5.3175      1.00000
     13      -5.3152      1.00000
     14      -5.1547      1.00000
     15      -5.1118      1.00000
     16      -4.8418      1.00000
     17      -4.8205      1.00000
     18      -4.5852      1.00000
     19      -4.5301      1.00000
     20      -4.4378      1.00000
     21      -4.4121      1.00000
     22      -4.1191      1.00000
     23      -4.0399      1.00000
     24      -4.0074      1.00000
     25      -3.9524      1.00000
     26      -3.9297      1.00000
     27      -3.8355      1.00000
     28      -3.6484      1.00000
     29      -3.5196      1.00000
     30      -3.4333      1.00000
     31      -3.2740      1.00000
     32      -3.2071      1.00000
     33      -3.1895      1.00000
     34      -3.1325      1.00000
     35      -3.0196      1.00000
     36      -2.8737      1.00000
     37      -2.8400      1.00000
     38      -2.7900      1.00000
     39      -2.7662      1.00000
     40      -2.7435      1.00000
     41      -2.7178      1.00000
     42      -2.5932      1.00000
     43      -2.4937      1.00000
     44      -2.4162      1.00000
     45      -2.3300      1.00000
     46      -1.9974      1.00000
     47      -1.9767      1.00000
     48      -1.9225      1.00000
     49      -1.8144      1.00000
     50      -1.7642      1.00000
     51      -1.6450      1.00000
     52      -1.5605      1.00000
     53      -1.5406      1.00000
     54      -1.4575      1.00000
     55      -1.4351      1.00000
     56      -1.3840      1.00000
     57      -1.2764      1.00000
     58      -1.1410      1.00000
     59      -1.1044      1.00000
     60      -0.7100      1.00000
     61      -0.6971      1.00000
     62      -0.6462      1.00000
     63      -0.5927      1.00000
     64      -0.4604      1.00000
     65      -0.2813      1.00000
     66      -0.0453      1.00000
     67       0.0141      1.00000
     68       0.1215      0.99986
     69       0.2021      0.91295
     70       0.3178      0.02781
     71       0.6538      0.00000
     72       1.6674      0.00000
     73       2.2297      0.00000
     74       2.2781      0.00000
     75       2.3060      0.00000
     76       3.1187      0.00000
     77       3.1557      0.00000
     78       4.2983      0.00000
     79       4.7813      0.00000
     80       4.9267      0.00000
     81       5.1129      0.00000
     82       5.8024      0.00000
     83       6.4017      0.00000
     84       6.8496      0.00000
     85       7.4317      0.00000
     86       7.5893      0.00000
     87       7.6545      0.00000
     88       7.6842      0.00000
     89       7.6996      0.00000
     90       7.9852      0.00000
     91       8.1477      0.00000
     92       8.2129      0.00000
     93       8.4928      0.00000
     94       8.8201      0.00000
     95       9.1637      0.00000
     96       9.5315      0.00000
     97       9.6342      0.00000
     98       9.6784      0.00000
     99       9.7693      0.00000
    100       9.9796      0.00000
    101      10.0842      0.00000
    102      10.3264      0.00000
    103      10.5372      0.00000
    104      10.7796      0.00000
    105      10.9965      0.00000
    106      11.2853      0.00000
    107      11.5036      0.00000
    108      11.7886      0.00000
    109      11.9325      0.00000
    110      12.2812      0.00000
    111      12.5647      0.00000
    112      12.6505      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.0781      1.00000
      2     -16.2450      1.00000
      3      -8.2552      1.00000
      4      -7.1608      1.00000
      5      -7.1321      1.00000
      6      -6.2203      1.00000
      7      -5.8929      1.00000
      8      -5.8560      1.00000
      9      -5.6540      1.00000
     10      -5.4991      1.00000
     11      -5.4149      1.00000
     12      -5.3160      1.00000
     13      -5.2868      1.00000
     14      -5.1322      1.00000
     15      -5.0980      1.00000
     16      -4.8424      1.00000
     17      -4.8190      1.00000
     18      -4.6080      1.00000
     19      -4.5372      1.00000
     20      -4.4421      1.00000
     21      -4.4045      1.00000
     22      -4.0883      1.00000
     23      -4.0652      1.00000
     24      -4.0015      1.00000
     25      -3.9581      1.00000
     26      -3.9096      1.00000
     27      -3.8498      1.00000
     28      -3.6190      1.00000
     29      -3.5324      1.00000
     30      -3.4162      1.00000
     31      -3.2713      1.00000
     32      -3.2020      1.00000
     33      -3.1769      1.00000
     34      -3.1226      1.00000
     35      -3.0116      1.00000
     36      -2.8731      1.00000
     37      -2.8505      1.00000
     38      -2.8334      1.00000
     39      -2.7677      1.00000
     40      -2.7499      1.00000
     41      -2.7233      1.00000
     42      -2.5949      1.00000
     43      -2.4852      1.00000
     44      -2.4236      1.00000
     45      -2.3321      1.00000
     46      -2.0483      1.00000
     47      -1.9760      1.00000
     48      -1.9624      1.00000
     49      -1.8447      1.00000
     50      -1.6848      1.00000
     51      -1.6267      1.00000
     52      -1.5749      1.00000
     53      -1.5503      1.00000
     54      -1.4484      1.00000
     55      -1.4120      1.00000
     56      -1.3838      1.00000
     57      -1.2720      1.00000
     58      -1.1432      1.00000
     59      -1.0849      1.00000
     60      -0.7429      1.00000
     61      -0.6898      1.00000
     62      -0.6321      1.00000
     63      -0.5879      1.00000
     64      -0.4250      1.00000
     65      -0.3232      1.00000
     66      -0.0330      1.00000
     67       0.0189      1.00000
     68       0.1312      0.99962
     69       0.2174      0.82301
     70       0.3136      0.03652
     71       0.6390      0.00000
     72       1.7089      0.00000
     73       2.1864      0.00000
     74       2.2489      0.00000
     75       2.3012      0.00000
     76       3.1014      0.00000
     77       3.1649      0.00000
     78       4.4495      0.00000
     79       4.6874      0.00000
     80       4.9390      0.00000
     81       5.1516      0.00000
     82       5.6619      0.00000
     83       6.3481      0.00000
     84       6.9606      0.00000
     85       7.4888      0.00000
     86       7.5392      0.00000
     87       7.6122      0.00000
     88       7.6621      0.00000
     89       7.7196      0.00000
     90       8.0589      0.00000
     91       8.1734      0.00000
     92       8.2016      0.00000
     93       8.5430      0.00000
     94       8.9226      0.00000
     95       9.1258      0.00000
     96       9.5073      0.00000
     97       9.6437      0.00000
     98       9.7788      0.00000
     99       9.8249      0.00000
    100      10.0008      0.00000
    101      10.0523      0.00000
    102      10.3444      0.00000
    103      10.5274      0.00000
    104      10.8170      0.00000
    105      11.0829      0.00000
    106      11.2999      0.00000
    107      11.5447      0.00000
    108      11.6512      0.00000
    109      11.7416      0.00000
    110      12.2383      0.00000
    111      12.5185      0.00000
    112      12.6131      0.00000
 Fermi energy:         0.2501742203

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.0724      1.00000
      2     -16.2284      1.00000
      3      -8.9902      1.00000
      4      -8.2295      1.00000
      5      -7.3654      1.00000
      6      -6.8403      1.00000
      7      -6.3713      1.00000
      8      -6.3103      1.00000
      9      -6.2970      1.00000
     10      -6.2073      1.00000
     11      -6.1308      1.00000
     12      -6.1258      1.00000
     13      -6.0138      1.00000
     14      -5.7431      1.00000
     15      -5.7107      1.00000
     16      -5.6865      1.00000
     17      -5.6444      1.00000
     18      -5.4865      1.00000
     19      -5.4562      1.00000
     20      -5.3380      1.00000
     21      -4.1863      1.00000
     22      -3.9674      1.00000
     23      -3.9329      1.00000
     24      -3.7220      1.00000
     25      -3.7069      1.00000
     26      -3.6716      1.00000
     27      -3.4935      1.00000
     28      -3.3308      1.00000
     29      -3.3270      1.00000
     30      -3.0902      1.00000
     31      -3.0744      1.00000
     32      -2.9885      1.00000
     33      -2.9865      1.00000
     34      -2.8962      1.00000
     35      -2.6521      1.00000
     36      -2.6231      1.00000
     37      -2.5988      1.00000
     38      -2.4764      1.00000
     39      -2.1809      1.00000
     40      -2.0545      1.00000
     41      -1.9430      1.00000
     42      -1.4463      1.00000
     43      -1.2561      1.00000
     44      -1.1955      1.00000
     45      -1.1688      1.00000
     46      -1.1468      1.00000
     47      -1.1277      1.00000
     48      -1.1136      1.00000
     49      -0.9203      1.00000
     50      -0.8046      1.00000
     51      -0.5684      1.00000
     52      -0.5028      1.00000
     53      -0.3389      1.00000
     54      -0.1226      1.00000
     55      -0.1004      1.00000
     56      -0.0285      1.00000
     57       0.0330      1.00000
     58       0.0383      1.00000
     59       0.1146      0.99994
     60       0.1529      0.99704
     61       0.3770      0.00017
     62       0.3830      0.00009
     63       0.3931      0.00003
     64       0.4678      0.00000
     65       0.4695      0.00000
     66       0.5692      0.00000
     67       0.6149      0.00000
     68       0.6546      0.00000
     69       0.6600      0.00000
     70       0.6681      0.00000
     71       1.1873      0.00000
     72       1.2592      0.00000
     73       1.3791      0.00000
     74       1.6799      0.00000
     75       2.7952      0.00000
     76       2.9375      0.00000
     77       2.9994      0.00000
     78       3.0141      0.00000
     79       3.0204      0.00000
     80       3.0752      0.00000
     81       4.5862      0.00000
     82       5.4949      0.00000
     83       5.8663      0.00000
     84       6.0074      0.00000
     85       6.0935      0.00000
     86       6.2108      0.00000
     87       6.2733      0.00000
     88       6.3379      0.00000
     89       6.5118      0.00000
     90       6.6502      0.00000
     91       7.0486      0.00000
     92       7.1185      0.00000
     93       7.8576      0.00000
     94       7.9968      0.00000
     95       8.7153      0.00000
     96       9.3690      0.00000
     97       9.6878      0.00000
     98       9.9803      0.00000
     99      10.1155      0.00000
    100      10.5302      0.00000
    101      10.8081      0.00000
    102      10.9205      0.00000
    103      11.0305      0.00000
    104      11.2627      0.00000
    105      11.3238      0.00000
    106      11.3277      0.00000
    107      11.3898      0.00000
    108      11.6953      0.00000
    109      11.8073      0.00000
    110      11.9617      0.00000
    111      12.1734      0.00000
    112      12.2147      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.0716      1.00000
      2     -16.2312      1.00000
      3      -8.2564      1.00000
      4      -7.1602      1.00000
      5      -7.1056      1.00000
      6      -6.2414      1.00000
      7      -5.8880      1.00000
      8      -5.7815      1.00000
      9      -5.6591      1.00000
     10      -5.4698      1.00000
     11      -5.3835      1.00000
     12      -5.2762      1.00000
     13      -5.2510      1.00000
     14      -5.0993      1.00000
     15      -5.0512      1.00000
     16      -4.7582      1.00000
     17      -4.7216      1.00000
     18      -4.5435      1.00000
     19      -4.4854      1.00000
     20      -4.3975      1.00000
     21      -4.3649      1.00000
     22      -4.0649      1.00000
     23      -3.9909      1.00000
     24      -3.9352      1.00000
     25      -3.9084      1.00000
     26      -3.8259      1.00000
     27      -3.7700      1.00000
     28      -3.5546      1.00000
     29      -3.4663      1.00000
     30      -3.3729      1.00000
     31      -3.2189      1.00000
     32      -3.1476      1.00000
     33      -3.1317      1.00000
     34      -3.0568      1.00000
     35      -2.9837      1.00000
     36      -2.8912      1.00000
     37      -2.8283      1.00000
     38      -2.8052      1.00000
     39      -2.7316      1.00000
     40      -2.6991      1.00000
     41      -2.6813      1.00000
     42      -2.5552      1.00000
     43      -2.4218      1.00000
     44      -2.3582      1.00000
     45      -2.2729      1.00000
     46      -2.0108      1.00000
     47      -1.8841      1.00000
     48      -1.8578      1.00000
     49      -1.8344      1.00000
     50      -1.6449      1.00000
     51      -1.6266      1.00000
     52      -1.5307      1.00000
     53      -1.4896      1.00000
     54      -1.4123      1.00000
     55      -1.3474      1.00000
     56      -1.2412      1.00000
     57      -1.2242      1.00000
     58      -1.0796      1.00000
     59      -0.9071      1.00000
     60      -0.7802      1.00000
     61      -0.6632      1.00000
     62      -0.6026      1.00000
     63      -0.5067      1.00000
     64      -0.3660      1.00000
     65      -0.2394      1.00000
     66       0.0219      1.00000
     67       0.0594      1.00000
     68       0.2150      0.84004
     69       0.3499      0.00240
     70       0.3879      0.00005
     71       0.7320      0.00000
     72       1.6843      0.00000
     73       2.2449      0.00000
     74       2.3304      0.00000
     75       2.3556      0.00000
     76       3.0980      0.00000
     77       3.1948      0.00000
     78       4.5080      0.00000
     79       4.8726      0.00000
     80       5.0263      0.00000
     81       5.0924      0.00000
     82       5.7960      0.00000
     83       6.2793      0.00000
     84       7.0349      0.00000
     85       7.4229      0.00000
     86       7.5999      0.00000
     87       7.6438      0.00000
     88       7.6618      0.00000
     89       7.7231      0.00000
     90       8.1248      0.00000
     91       8.1837      0.00000
     92       8.2067      0.00000
     93       8.3840      0.00000
     94       8.9080      0.00000
     95       9.0999      0.00000
     96       9.5824      0.00000
     97       9.6567      0.00000
     98       9.6984      0.00000
     99       9.7976      0.00000
    100      10.0073      0.00000
    101      10.1101      0.00000
    102      10.1860      0.00000
    103      10.5656      0.00000
    104      10.7803      0.00000
    105      10.9288      0.00000
    106      11.1597      0.00000
    107      11.6381      0.00000
    108      11.6719      0.00000
    109      11.9139      0.00000
    110      12.2598      0.00000
    111      12.4931      0.00000
    112      12.6269      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.0709      1.00000
      2     -16.2375      1.00000
      3      -8.2344      1.00000
      4      -7.1474      1.00000
      5      -7.1029      1.00000
      6      -6.1967      1.00000
      7      -5.8920      1.00000
      8      -5.8335      1.00000
      9      -5.5727      1.00000
     10      -5.4450      1.00000
     11      -5.3706      1.00000
     12      -5.2823      1.00000
     13      -5.2703      1.00000
     14      -5.1122      1.00000
     15      -5.0664      1.00000
     16      -4.7550      1.00000
     17      -4.7162      1.00000
     18      -4.5309      1.00000
     19      -4.4845      1.00000
     20      -4.4020      1.00000
     21      -4.3741      1.00000
     22      -4.0930      1.00000
     23      -3.9756      1.00000
     24      -3.9377      1.00000
     25      -3.9074      1.00000
     26      -3.8685      1.00000
     27      -3.7688      1.00000
     28      -3.6051      1.00000
     29      -3.4726      1.00000
     30      -3.3864      1.00000
     31      -3.2493      1.00000
     32      -3.1740      1.00000
     33      -3.1394      1.00000
     34      -3.0800      1.00000
     35      -2.9908      1.00000
     36      -2.8313      1.00000
     37      -2.8046      1.00000
     38      -2.7556      1.00000
     39      -2.7320      1.00000
     40      -2.7127      1.00000
     41      -2.6830      1.00000
     42      -2.5502      1.00000
     43      -2.4510      1.00000
     44      -2.3505      1.00000
     45      -2.2547      1.00000
     46      -1.9149      1.00000
     47      -1.8695      1.00000
     48      -1.8446      1.00000
     49      -1.7836      1.00000
     50      -1.7247      1.00000
     51      -1.5915      1.00000
     52      -1.5378      1.00000
     53      -1.4808      1.00000
     54      -1.4177      1.00000
     55      -1.4014      1.00000
     56      -1.3341      1.00000
     57      -1.2275      1.00000
     58      -1.0855      1.00000
     59      -1.0467      1.00000
     60      -0.6531      1.00000
     61      -0.6136      1.00000
     62      -0.5960      1.00000
     63      -0.5454      1.00000
     64      -0.4034      1.00000
     65      -0.2211      1.00000
     66       0.0019      1.00000
     67       0.0767      1.00000
     68       0.1886      0.95917
     69       0.3234      0.01918
     70       0.4026      0.00001
     71       0.7129      0.00000
     72       1.7173      0.00000
     73       2.2848      0.00000
     74       2.3461      0.00000
     75       2.3637      0.00000
     76       3.1476      0.00000
     77       3.1837      0.00000
     78       4.3129      0.00000
     79       4.8074      0.00000
     80       4.9628      0.00000
     81       5.1431      0.00000
     82       5.8280      0.00000
     83       6.4130      0.00000
     84       6.8562      0.00000
     85       7.4398      0.00000
     86       7.5969      0.00000
     87       7.6836      0.00000
     88       7.7004      0.00000
     89       7.7310      0.00000
     90       7.9937      0.00000
     91       8.1699      0.00000
     92       8.2319      0.00000
     93       8.5150      0.00000
     94       8.8454      0.00000
     95       9.1770      0.00000
     96       9.5407      0.00000
     97       9.6490      0.00000
     98       9.6933      0.00000
     99       9.7850      0.00000
    100       9.9868      0.00000
    101      10.0974      0.00000
    102      10.3330      0.00000
    103      10.5448      0.00000
    104      10.7928      0.00000
    105      11.0021      0.00000
    106      11.2903      0.00000
    107      11.5137      0.00000
    108      11.8006      0.00000
    109      11.9446      0.00000
    110      12.2972      0.00000
    111      12.5738      0.00000
    112      12.6615      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.0713      1.00000
      2     -16.2338      1.00000
      3      -8.2498      1.00000
      4      -7.1407      1.00000
      5      -7.1109      1.00000
      6      -6.2095      1.00000
      7      -5.8770      1.00000
      8      -5.8306      1.00000
      9      -5.6323      1.00000
     10      -5.4453      1.00000
     11      -5.3624      1.00000
     12      -5.2708      1.00000
     13      -5.2504      1.00000
     14      -5.0877      1.00000
     15      -5.0550      1.00000
     16      -4.7565      1.00000
     17      -4.7185      1.00000
     18      -4.5490      1.00000
     19      -4.4964      1.00000
     20      -4.4081      1.00000
     21      -4.3671      1.00000
     22      -4.0588      1.00000
     23      -3.9952      1.00000
     24      -3.9297      1.00000
     25      -3.9172      1.00000
     26      -3.8518      1.00000
     27      -3.7833      1.00000
     28      -3.5783      1.00000
     29      -3.4801      1.00000
     30      -3.3722      1.00000
     31      -3.2429      1.00000
     32      -3.1672      1.00000
     33      -3.1334      1.00000
     34      -3.0700      1.00000
     35      -2.9844      1.00000
     36      -2.8323      1.00000
     37      -2.8159      1.00000
     38      -2.8024      1.00000
     39      -2.7307      1.00000
     40      -2.7151      1.00000
     41      -2.6905      1.00000
     42      -2.5493      1.00000
     43      -2.4417      1.00000
     44      -2.3556      1.00000
     45      -2.2578      1.00000
     46      -1.9946      1.00000
     47      -1.8815      1.00000
     48      -1.8495      1.00000
     49      -1.8109      1.00000
     50      -1.6384      1.00000
     51      -1.5834      1.00000
     52      -1.5233      1.00000
     53      -1.5113      1.00000
     54      -1.4137      1.00000
     55      -1.3576      1.00000
     56      -1.3516      1.00000
     57      -1.2220      1.00000
     58      -1.0859      1.00000
     59      -1.0287      1.00000
     60      -0.6849      1.00000
     61      -0.6288      1.00000
     62      -0.5782      1.00000
     63      -0.5275      1.00000
     64      -0.3629      1.00000
     65      -0.2627      1.00000
     66       0.0172      1.00000
     67       0.0786      1.00000
     68       0.1983      0.92881
     69       0.3365      0.00733
     70       0.4028      0.00001
     71       0.6917      0.00000
     72       1.7596      0.00000
     73       2.2289      0.00000
     74       2.3291      0.00000
     75       2.3614      0.00000
     76       3.1270      0.00000
     77       3.1962      0.00000
     78       4.4681      0.00000
     79       4.7133      0.00000
     80       4.9693      0.00000
     81       5.1771      0.00000
     82       5.6938      0.00000
     83       6.3612      0.00000
     84       6.9673      0.00000
     85       7.4975      0.00000
     86       7.5464      0.00000
     87       7.6455      0.00000
     88       7.6848      0.00000
     89       7.7388      0.00000
     90       8.0671      0.00000
     91       8.1932      0.00000
     92       8.2242      0.00000
     93       8.5663      0.00000
     94       8.9485      0.00000
     95       9.1334      0.00000
     96       9.5222      0.00000
     97       9.6613      0.00000
     98       9.7902      0.00000
     99       9.8376      0.00000
    100      10.0163      0.00000
    101      10.0599      0.00000
    102      10.3482      0.00000
    103      10.5368      0.00000
    104      10.8296      0.00000
    105      11.0888      0.00000
    106      11.3054      0.00000
    107      11.5525      0.00000
    108      11.6626      0.00000
    109      11.7530      0.00000
    110      12.2549      0.00000
    111      12.5336      0.00000
    112      12.6235      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
 -6.619   0.004  -0.002  -0.007  -0.001  -6.718   0.003  -0.002
  0.004  -6.441   0.003  -0.003  -0.012   0.003  -6.545   0.003
 -0.002   0.003  -6.426   0.005  -0.002  -0.002   0.003  -6.531
 -0.007  -0.003   0.005  -6.443   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.618  -0.001  -0.012  -0.002
 -6.718   0.003  -0.002  -0.007  -0.001  -6.801   0.003  -0.002
  0.003  -6.545   0.003  -0.003  -0.012   0.003  -6.633   0.003
 -0.002   0.003  -6.531   0.005  -0.002  -0.002   0.003  -6.619
 -0.007  -0.003   0.005  -6.547   0.004  -0.006  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.717  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.003  -0.086
 -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   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.600   0.004   0.003  -0.006   0.001  -6.700   0.004   0.003
  0.004  -6.426   0.004  -0.001  -0.011   0.004  -6.531   0.003
  0.003   0.004  -6.404   0.005   0.001   0.003   0.003  -6.509
 -0.006  -0.001   0.005  -6.426   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.601   0.001  -0.011   0.001
 -6.700   0.004   0.003  -0.006   0.001  -6.783   0.004   0.003
  0.004  -6.531   0.003  -0.001  -0.011   0.004  -6.619   0.003
  0.003   0.003  -6.509   0.005   0.001   0.003   0.003  -6.598
 -0.006  -0.001   0.005  -6.530   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.701   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.058
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -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   0.006   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
  2.540   0.008  -0.044  -0.187  -0.004  -1.706  -0.005   0.029   0.009   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.615   0.078  -0.072  -0.202  -0.003  -2.681  -0.050   0.049   0.032   0.030  -0.011  -0.278  -0.006  -0.001   0.021
 -0.044   0.078   4.489   0.113  -0.027   0.031  -0.051  -2.937  -0.073   0.019   1.051  -0.175  -0.002  -0.375  -0.002   0.000
 -0.187  -0.072   0.113   4.570   0.004   0.024   0.049  -0.071  -2.650  -0.001   0.040  -0.018  -0.001  -0.005  -0.279  -0.000
 -0.004  -0.202  -0.027   0.004   2.546   0.003   0.021   0.017  -0.003  -1.710  -0.003   0.000  -0.059  -0.003   0.001   0.003
 -1.706  -0.003   0.031   0.024   0.003   2.463   0.002  -0.021   0.106  -0.003   0.002   0.001  -0.000  -0.002   0.055   0.000
 -0.005  -2.681  -0.051   0.049   0.021   0.002   2.631   0.033  -0.034   0.099  -0.016   0.004   0.266   0.004   0.001  -0.019
  0.029  -0.050  -2.937  -0.071   0.017  -0.021   0.033   3.165   0.047  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.009   0.049  -0.073  -2.650  -0.003   0.106  -0.034   0.047   2.610   0.000  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.032   0.019  -0.001  -1.710  -0.003   0.099  -0.012   0.000   2.465   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.030   1.051   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.018   0.000   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.000   0.266   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.375  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.279   0.001   0.055   0.001   0.001   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   0.000  -0.000   0.003   0.000  -0.019  -0.000   0.000  -0.003   0.000  -0.000  -0.014  -0.000   0.000   0.001
 -0.000   0.000   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.183   0.023   0.139   0.026   0.058  -0.116  -0.014  -0.085  -0.015  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.023   0.067   0.012   0.032   0.014  -0.015  -0.037  -0.007  -0.020  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.139   0.012   0.190   0.005   0.090  -0.093  -0.008  -0.111  -0.003  -0.060   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.032   0.005   0.086   0.008  -0.017  -0.020  -0.003  -0.050  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.058   0.014   0.090   0.008   0.118  -0.040  -0.008  -0.055  -0.005  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.015  -0.093  -0.017  -0.040   0.067   0.009   0.056   0.009   0.026  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.014  -0.037  -0.008  -0.020  -0.008   0.009   0.016   0.005   0.013   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.085  -0.007  -0.111  -0.003  -0.055   0.056   0.005   0.059   0.002   0.036  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.020  -0.003  -0.050  -0.005   0.009   0.013   0.002   0.024   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.060  -0.005  -0.072   0.026   0.005   0.036   0.003   0.038  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.020  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   0.001  -0.003   0.002   0.000   0.003  -0.001   0.002  -0.001   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)        -0.137        -0.028
    CHARGE:  cpu time      0.3773: real time      0.3776
    FORLOC:  cpu time      0.0139: real time      0.0139
    FORNL :  cpu time      1.8877: real time      1.8881
    STRESS:  cpu time      3.1455: real time      3.1462
    FORCOR:  cpu time      0.0470: real time      0.0470
    FORHAR:  cpu time      0.0091: real time      0.0091
    MIXING:  cpu time      0.1128: real time      0.1128
    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   289.56963   289.56963   289.56963
  Ewald   35329.51349 35322.78287-42111.27453   131.17669   101.85118   101.24470
  Hartree 37520.74340 37538.33198-36601.01249    77.93550    52.64275    47.76343
  E(xc)    -592.10016  -592.23744  -598.20493     0.18625     0.20095     0.22148
  Local  -75168.42610-75186.67547 76267.91407  -195.19606  -143.09693  -136.01554
  n-local    -3.43755    -2.15317    -3.88093     3.92075     1.34532     1.31214
  augment   629.34946   629.14052   673.00306    -2.51822    -1.10582    -1.52501
  Kinetic  1975.40158  1981.68646  2093.97911   -15.76510   -11.61787   -12.99332
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.38625   -19.55461    10.09300    -0.26018     0.21957     0.00787
  in kB     -56.85365   -57.34738    29.59952    -0.76303     0.64394     0.02309
  external pressure =      -28.20 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
 -----------------------------------------------------------------------------------------------
   0.124E+00 0.370E-01 0.192E+04   -.140E+00 -.470E-01 -.192E+04   0.953E-02 0.509E-02 -.120E+01   0.817E-06 0.469E-05 0.242E-03
   -.650E-01 0.842E-01 0.192E+04   0.138E+00 -.883E-01 -.192E+04   -.574E-01 0.300E-02 -.110E+01   -.653E-06 -.342E-05 0.247E-03
   0.774E-01 -.111E+00 0.192E+04   -.371E-01 0.148E+00 -.192E+04   -.186E-01 -.310E-01 -.127E+01   -.690E-05 -.941E-06 0.243E-03
   -.849E-02 -.114E-02 0.192E+04   0.342E-01 -.125E-01 -.192E+04   -.383E-01 0.328E-02 -.207E+01   0.700E-05 -.300E-06 0.244E-03
   0.498E+00 0.243E+01 0.216E+03   -.507E+00 -.274E+01 -.216E+03   0.227E-01 0.270E+00 0.100E+01   0.119E-05 0.116E-04 0.432E-03
   0.463E+00 -.940E+00 0.216E+03   -.415E+00 0.913E+00 -.216E+03   -.601E-01 0.520E-01 0.105E+01   -.129E-05 -.184E-05 0.446E-03
   -.256E+01 -.725E+00 0.214E+03   0.286E+01 0.938E+00 -.214E+03   -.255E+00 -.242E+00 0.101E+01   -.131E-04 -.622E-05 0.440E-03
   0.338E+01 -.735E+00 0.216E+03   -.359E+01 0.869E+00 -.216E+03   0.151E+00 -.107E+00 0.100E+01   0.130E-04 -.451E-05 0.437E-03
   0.157E+02 0.130E+02 -.133E+04   -.156E+02 -.130E+02 0.133E+04   -.284E-01 -.584E-01 -.109E+01   -.215E-05 0.104E-04 0.230E-03
   -.133E+02 0.458E+01 -.145E+04   0.133E+02 -.466E+01 0.145E+04   0.746E-01 0.824E-01 0.351E+00   0.354E-05 0.136E-05 0.247E-03
   -.798E+01 -.178E+02 -.145E+04   0.792E+01 0.180E+02 0.145E+04   0.574E-01 -.179E+00 0.116E+01   -.307E-05 -.259E-05 0.242E-03
   0.591E+01 -.767E+00 -.146E+04   -.587E+01 0.778E+00 0.146E+04   -.432E-01 -.685E-02 0.761E+00   0.242E-05 -.860E-05 0.248E-03
   0.124E+03 0.149E+03 -.127E+04   -.148E+03 -.177E+03 0.128E+04   0.241E+02 0.287E+02 -.662E+01   0.261E-05 -.137E-04 0.268E-04
   -.729E+02 -.164E+03 -.135E+04   0.560E+02 0.206E+03 0.136E+04   0.170E+02 -.419E+02 -.149E+02   0.471E-05 -.430E-05 -.147E-04
   -.870E+02 0.265E+02 -.219E+03   0.944E+02 -.298E+02 0.220E+03   -.738E+01 0.326E+01 -.407E+00   -.394E-05 0.142E-05 -.320E-05
 -----------------------------------------------------------------------------------------------
   -.335E+02 0.102E+02 0.223E+02   -.142E-13 -.355E-13 -.739E-12   0.335E+02 -.102E+02 -.223E+02   0.417E-05 -.170E-04 0.371E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.005773     -0.004908     -1.024043
      4.15779      0.80017      8.00000         0.015509     -0.001111     -0.937008
      2.77186      3.20067      8.00000         0.021697      0.006466     -1.059869
      5.54372      3.20067      8.00000        -0.012547     -0.010388     -1.480166
      5.54372      1.60033     10.26321         0.014073     -0.041004      1.199978
      2.77186      1.60033     10.26321        -0.012335      0.025468      1.007528
      6.92965      4.00083     10.26321         0.042622     -0.028886      1.175296
      4.15779      4.00083     10.26321        -0.058088      0.027653      1.116276
      5.49663      0.00501     12.75446        -0.012079     -0.018350     -0.027004
      5.49948      4.80010     12.66157        -0.000363      0.002638     -0.001299
      6.88143      2.40146     12.67682        -0.001559      0.004708     -0.002506
      4.11424      2.40399     12.66516        -0.001393      0.004483     -0.001359
      8.24364      4.71278     14.77660        -0.057169     -0.078570     -0.073514
      0.71539      0.92010     15.37950         0.086186      0.117517      0.127245
      1.61167      0.50627     15.41902        -0.018780     -0.005714     -0.019555
 -----------------------------------------------------------------------------------
    total drift:                               -0.000623      0.000355     -0.000261


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73731052 eV

  energy  without entropy=      -84.71322177  energy(sigma->0) =      -84.72526615
 d Force = 0.6858391E-05[-0.382E-02, 0.383E-02]  d Energy = 0.1472412E-04-0.787E-05
 d Force =-0.4085455E+02[-0.409E+02,-0.408E+02]  d Ewald  =-0.4085529E+02 0.743E-03
 


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


    POTLOK:  cpu time      2.3042: real time      2.3046


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


 Finite differences progress:
  Degree of freedom:   6/  9
  Displacement:        2/  2
  Total:              12/ 18
      MLFF:  cpu time      0.0006: real time      0.0016
    WAVPRE:  cpu time      0.2878: real time      0.2880
    FEWALD:  cpu time      0.0087: real time      0.0087
    ORTHCH:  cpu time      0.3396: real time      0.3397
     LOOP+:  cpu time    107.8114: real time    107.8684


--------------------------------------- Ionic step       14  -------------------------------------------




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


    POTLOK:  cpu time      0.1088: real time      0.1089
    SETDIJ:  cpu time      2.1711: real time      2.1716
     EDDAV:  cpu time      1.2664: real time      1.2671
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3449: real time      0.3449
    MIXING:  cpu time      0.0751: real time      0.0753
    --------------------------------------------
      LOOP:  cpu time      3.9670: real time      3.9685

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3898414E-02  (-0.1284510E+00)
 number of electron     133.0000013 magnetization       1.1228466
 augmentation part       38.4787729 magnetization       0.5798722

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.015804 electrons x Angstroem
 Tr[quadrupol]      -643.441972

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000041 eV
 added-field ion interaction          0.364064 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30362E-01    rms(broyden)= 0.30201E-01
  rms(prec ) = 0.31290E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.93365582
  Ewald energy   TEWEN  =     28519.20429564
  -Hartree energ DENC   =    -38437.16177630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.68371901
  PAW double counting   =     11456.73044005   -11152.20772375
  entropy T*S    EENTRO =        -0.02410487
  eigenvalues    EBANDS =      -482.46787700
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73341205 eV

  energy without entropy =      -84.70930717  energy(sigma->0) =      -84.72135961


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




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


    POTLOK:  cpu time      0.0950: real time      0.0951
    SETDIJ:  cpu time      2.1634: real time      2.1643
     EDDAV:  cpu time      1.3131: real time      1.3138
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2948: real time      0.2949
    MIXING:  cpu time      0.0668: real time      0.0668
    --------------------------------------------
      LOOP:  cpu time      3.9338: real time      3.9355

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.1005286E-02  (-0.1817118E-02)
 number of electron     133.0000013 magnetization       1.1228060
 augmentation part       38.4776311 magnetization       0.5797222

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.015694 electrons x Angstroem
 Tr[quadrupol]      -643.441241

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000041 eV
 added-field ion interaction          0.361522 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15530E-01    rms(broyden)= 0.15506E-01
  rms(prec ) = 0.16387E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0474
  1.0474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.93111426
  Ewald energy   TEWEN  =     28519.20429564
  -Hartree energ DENC   =    -38436.73824311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.65961215
  PAW double counting   =     11454.73746178   -11150.20846098
  entropy T*S    EENTRO =        -0.02408541
  eigenvalues    EBANDS =      -482.87207102
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73441733 eV

  energy without entropy =      -84.71033193  energy(sigma->0) =      -84.72237463


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




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


    POTLOK:  cpu time      0.1103: real time      0.1104
    SETDIJ:  cpu time      2.1495: real time      2.1504
     EDDAV:  cpu time      1.3008: real time      1.3013
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2681: real time      0.2681
    MIXING:  cpu time      0.0677: real time      0.0677
    --------------------------------------------
      LOOP:  cpu time      3.8970: real time      3.8985

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.4736947E-05  (-0.9379202E-04)
 number of electron     133.0000013 magnetization       1.1232304
 augmentation part       38.4807383 magnetization       0.5776272

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011746 electrons x Angstroem
 Tr[quadrupol]      -643.418454

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000023 eV
 added-field ion interaction          0.270566 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11802E-01    rms(broyden)= 0.11799E-01
  rms(prec ) = 0.14588E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9903
  1.3994  0.5813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.84017661
  Ewald energy   TEWEN  =     28519.20429564
  -Hartree energ DENC   =    -38436.27349956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.66284256
  PAW double counting   =     11452.68824454   -11148.16062479
  entropy T*S    EENTRO =        -0.02407918
  eigenvalues    EBANDS =      -483.24773724
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73442207 eV

  energy without entropy =      -84.71034288  energy(sigma->0) =      -84.72238248


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0983: real time      0.0984
    SETDIJ:  cpu time      2.1509: real time      2.1517
     EDDAV:  cpu time      1.3198: real time      1.3208
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2789: real time      0.2790
    MIXING:  cpu time      0.0701: real time      0.0701
    --------------------------------------------
      LOOP:  cpu time      3.9187: real time      3.9206

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.4542376E-03  (-0.3571254E-03)
 number of electron     133.0000013 magnetization       1.1234647
 augmentation part       38.4801246 magnetization       0.5811731

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.018154 electrons x Angstroem
 Tr[quadrupol]      -643.420216

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000055 eV
 added-field ion interaction          0.418186 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17670E-01    rms(broyden)= 0.17668E-01
  rms(prec ) = 0.25707E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8920
  1.7515  0.7189  0.2056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.98776470
  Ewald energy   TEWEN  =     28519.20429564
  -Hartree energ DENC   =    -38436.14270673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.65821413
  PAW double counting   =     11451.93728989   -11147.40527094
  entropy T*S    EENTRO =        -0.02436759
  eigenvalues    EBANDS =      -483.52605477
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73487631 eV

  energy without entropy =      -84.71050872  energy(sigma->0) =      -84.72269251


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




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


    POTLOK:  cpu time      0.1013: real time      0.1014
    SETDIJ:  cpu time      2.2041: real time      2.2048
     EDDAV:  cpu time      1.3437: real time      1.3440
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2757: real time      0.2758
    MIXING:  cpu time      0.0709: real time      0.0709
    --------------------------------------------
      LOOP:  cpu time      3.9964: real time      3.9976

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.5011796E-03  (-0.2441669E-03)
 number of electron     133.0000013 magnetization       1.1231535
 augmentation part       38.4793270 magnetization       0.5830582

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012585 electrons x Angstroem
 Tr[quadrupol]      -643.415205

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000026 eV
 added-field ion interaction          0.289905 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85972E-02    rms(broyden)= 0.85968E-02
  rms(prec ) = 0.94910E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8522
  2.1093  0.7991  0.3012  0.1992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.85951192
  Ewald energy   TEWEN  =     28519.20429564
  -Hartree energ DENC   =    -38436.13504337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.65672296
  PAW double counting   =     11451.16452240   -11146.62909010
  entropy T*S    EENTRO =        -0.02391588
  eigenvalues    EBANDS =      -483.40733806
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73437513 eV

  energy without entropy =      -84.71045925  energy(sigma->0) =      -84.72241719


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1022: real time      0.1023
    SETDIJ:  cpu time      2.2023: real time      2.2029
     EDDAV:  cpu time      1.3381: real time      1.3384
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2756: real time      0.2758
    MIXING:  cpu time      0.0714: real time      0.0714
    --------------------------------------------
      LOOP:  cpu time      3.9903: real time      3.9914

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.2860164E-04  (-0.1554387E-04)
 number of electron     133.0000013 magnetization       1.1232781
 augmentation part       38.4799881 magnetization       0.5788549

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013076 electrons x Angstroem
 Tr[quadrupol]      -643.408687

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000028 eV
 added-field ion interaction          0.301203 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35812E-02    rms(broyden)= 0.35810E-02
  rms(prec ) = 0.38352E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8492
  2.2760  0.8484  0.6128  0.3283  0.1804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.87080814
  Ewald energy   TEWEN  =     28519.20429564
  -Hartree energ DENC   =    -38435.97290372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.65715139
  PAW double counting   =     11450.68710293   -11146.15092665
  entropy T*S    EENTRO =        -0.02419528
  eigenvalues    EBANDS =      -483.58163835
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73434652 eV

  energy without entropy =      -84.71015125  energy(sigma->0) =      -84.72224889


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1005: real time      0.1007
    SETDIJ:  cpu time      2.1980: real time      2.1986
     EDDAV:  cpu time      1.3335: real time      1.3338
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2763: real time      0.2764
    MIXING:  cpu time      0.0875: real time      0.0876
    --------------------------------------------
      LOOP:  cpu time      3.9964: real time      3.9976

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.1678542E-05  (-0.2081215E-05)
 number of electron     133.0000013 magnetization       1.1232309
 augmentation part       38.4800178 magnetization       0.5802590

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012724 electrons x Angstroem
 Tr[quadrupol]      -643.406685

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000027 eV
 added-field ion interaction          0.293110 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14543E-02    rms(broyden)= 0.14537E-02
  rms(prec ) = 0.15831E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8406
  2.3121  0.8924  0.8924  0.1836  0.4396  0.3235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.86271716
  Ewald energy   TEWEN  =     28519.20429564
  -Hartree energ DENC   =    -38435.94762261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.65769903
  PAW double counting   =     11450.53194225   -11145.99560507
  entropy T*S    EENTRO =        -0.02409738
  eigenvalues    EBANDS =      -483.59963657
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73434820 eV

  energy without entropy =      -84.71025082  energy(sigma->0) =      -84.72229951


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1121: real time      0.1122
    SETDIJ:  cpu time      2.2042: real time      2.2048
     EDDAV:  cpu time      1.3585: real time      1.3589
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2704: real time      0.2705
    MIXING:  cpu time      0.0888: real time      0.0888
    --------------------------------------------
      LOOP:  cpu time      4.0346: real time      4.0357

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.4597583E-05  (-0.7626844E-06)
 number of electron     133.0000013 magnetization       1.1232280
 augmentation part       38.4798340 magnetization       0.5798542

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012323 electrons x Angstroem
 Tr[quadrupol]      -643.405216

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000025 eV
 added-field ion interaction          0.283858 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92468E-03    rms(broyden)= 0.92463E-03
  rms(prec ) = 0.10285E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8392
  2.3463  1.1487  0.9443  0.5511  0.1834  0.3883  0.3122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.85346673
  Ewald energy   TEWEN  =     28519.20429564
  -Hartree energ DENC   =    -38435.92755346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.65746388
  PAW double counting   =     11450.49122840   -11145.95463344
  entropy T*S    EENTRO =        -0.02412351
  eigenvalues    EBANDS =      -483.61045640
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73435280 eV

  energy without entropy =      -84.71022930  energy(sigma->0) =      -84.72229105


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1100: real time      0.1101
    SETDIJ:  cpu time      2.2027: real time      2.2032
     EDDAV:  cpu time      1.3381: real time      1.3385
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2779: real time      0.2780
    MIXING:  cpu time      0.0898: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time      4.0190: real time      4.0202

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.4089525E-05  (-0.1994470E-06)
 number of electron     133.0000013 magnetization       1.1231712
 augmentation part       38.4797520 magnetization       0.5801183

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012067 electrons x Angstroem
 Tr[quadrupol]      -643.403856

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000024 eV
 added-field ion interaction          0.277970 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59970E-03    rms(broyden)= 0.59969E-03
  rms(prec ) = 0.80444E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9159
  2.4450  1.7053  1.0119  0.7865  0.5203  0.1834  0.3055  0.3696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.84757893
  Ewald energy   TEWEN  =     28519.20429564
  -Hartree energ DENC   =    -38435.90303221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.65711211
  PAW double counting   =     11450.45819637   -11145.92145125
  entropy T*S    EENTRO =        -0.02409448
  eigenvalues    EBANDS =      -483.62892136
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73435689 eV

  energy without entropy =      -84.71026241  energy(sigma->0) =      -84.72230965


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1213: real time      0.1213
    SETDIJ:  cpu time      2.2062: real time      2.2070
     EDDAV:  cpu time      1.3350: real time      1.3356
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2819: real time      0.2820
    MIXING:  cpu time      0.0917: real time      0.0917
    --------------------------------------------
      LOOP:  cpu time      4.0368: real time      4.0383

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.5720678E-05  (-0.7562717E-07)
 number of electron     133.0000013 magnetization       1.1231470
 augmentation part       38.4797899 magnetization       0.5799762

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011715 electrons x Angstroem
 Tr[quadrupol]      -643.401281

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000023 eV
 added-field ion interaction          0.269855 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35344E-03    rms(broyden)= 0.35344E-03
  rms(prec ) = 0.54155E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9006
  2.4956  1.9168  1.0156  0.8194  0.5576  0.1834  0.4444  0.3683  0.3041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.83946555
  Ewald energy   TEWEN  =     28519.20429564
  -Hartree energ DENC   =    -38435.85469722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.65670617
  PAW double counting   =     11450.39868855   -11145.86192048
  entropy T*S    EENTRO =        -0.02410365
  eigenvalues    EBANDS =      -483.66875651
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73436261 eV

  energy without entropy =      -84.71025896  energy(sigma->0) =      -84.72231078


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1128: real time      0.1129
    SETDIJ:  cpu time      2.2086: real time      2.2094
     EDDAV:  cpu time      1.2129: real time      1.2132
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2916: real time      0.2918
    MIXING:  cpu time      0.0892: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time      3.9158: real time      3.9171

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.2567613E-05  (-0.1924492E-07)
 number of electron     133.0000013 magnetization       1.1231075
 augmentation part       38.4798074 magnetization       0.5799474

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011561 electrons x Angstroem
 Tr[quadrupol]      -643.400137

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000022 eV
 added-field ion interaction          0.266309 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22890E-03    rms(broyden)= 0.22889E-03
  rms(prec ) = 0.40054E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9273
  2.5203  2.1835  0.9849  0.9849  0.8189  0.1834  0.5037  0.4343  0.3046  0.3551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.83591995
  Ewald energy   TEWEN  =     28519.20429564
  -Hartree energ DENC   =    -38435.83537911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.65662245
  PAW double counting   =     11450.38962491   -11145.85287702
  entropy T*S    EENTRO =        -0.02410614
  eigenvalues    EBANDS =      -483.68442522
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73436518 eV

  energy without entropy =      -84.71025904  energy(sigma->0) =      -84.72231211


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




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.1995: real time      2.2008
     EDDAV:  cpu time      1.2234: real time      1.2238
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2791: real time      0.2791
    MIXING:  cpu time      0.0780: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time      3.8916: real time      3.8934

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.3951056E-05  (-0.1408075E-07)
 number of electron     133.0000013 magnetization       1.1230621
 augmentation part       38.4798045 magnetization       0.5799367

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011317 electrons x Angstroem
 Tr[quadrupol]      -643.398450

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000021 eV
 added-field ion interaction          0.260694 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18013E-03    rms(broyden)= 0.18013E-03
  rms(prec ) = 0.31723E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9490
  2.5809  2.3670  1.1712  1.1712  0.8046  0.1834  0.5496  0.5496  0.4061  0.3041
  0.3510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.83030584
  Ewald energy   TEWEN  =     28519.20429564
  -Hartree energ DENC   =    -38435.80890795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.65652402
  PAW double counting   =     11450.38756196   -11145.85081330
  entropy T*S    EENTRO =        -0.02410666
  eigenvalues    EBANDS =      -483.70518803
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73436913 eV

  energy without entropy =      -84.71026247  energy(sigma->0) =      -84.72231580


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




--------------------------------------- Iteration     14(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0890: real time      0.0891
    SETDIJ:  cpu time      2.1922: real time      2.1927
     EDDAV:  cpu time      1.2211: real time      1.2214
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.2795: real time      0.2795
    MIXING:  cpu time      0.0798: real time      0.0798
    --------------------------------------------
      LOOP:  cpu time      3.8622: real time      3.8632

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.3476613E-05  (-0.1033483E-07)
 number of electron     133.0000013 magnetization       1.1230038
 augmentation part       38.4797894 magnetization       0.5798560

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011082 electrons x Angstroem
 Tr[quadrupol]      -643.396858

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000020 eV
 added-field ion interaction          0.255288 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15937E-03    rms(broyden)= 0.15937E-03
  rms(prec ) = 0.26505E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9854
  2.7743  2.5204  1.3571  1.3571  0.7924  0.7924  0.1834  0.5488  0.3043  0.4421
  0.4019  0.3513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.82490110
  Ewald energy   TEWEN  =     28519.20429564
  -Hartree energ DENC   =    -38435.78461914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.65640643
  PAW double counting   =     11450.38777019   -11145.85099281
  entropy T*S    EENTRO =        -0.02410723
  eigenvalues    EBANDS =      -483.72398615
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73437261 eV

  energy without entropy =      -84.71026538  energy(sigma->0) =      -84.72231899


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




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


    POTLOK:  cpu time      0.0906: real time      0.0906
    SETDIJ:  cpu time      2.1967: real time      2.1973
     EDDAV:  cpu time      1.2367: real time      1.2370
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2943: real time      0.2945
    MIXING:  cpu time      0.0816: real time      0.0816
    --------------------------------------------
      LOOP:  cpu time      3.9005: real time      3.9017

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.4187692E-05  (-0.1720423E-07)
 number of electron     133.0000013 magnetization       1.1229700
 augmentation part       38.4797932 magnetization       0.5798642

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010748 electrons x Angstroem
 Tr[quadrupol]      -643.394619

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.247582 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15078E-03    rms(broyden)= 0.15077E-03
  rms(prec ) = 0.23864E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9954
  2.9878  2.5867  1.6365  1.2297  0.8582  0.7388  0.7388  0.1834  0.4769  0.4769
  0.3041  0.3721  0.3507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81719594
  Ewald energy   TEWEN  =     28519.20429564
  -Hartree energ DENC   =    -38435.75118921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.65626030
  PAW double counting   =     11450.38781454   -11145.85103439
  entropy T*S    EENTRO =        -0.02410689
  eigenvalues    EBANDS =      -483.74957208
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73437679 eV

  energy without entropy =      -84.71026990  energy(sigma->0) =      -84.72232335


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




--------------------------------------- Iteration     14(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0899: real time      0.0900
    SETDIJ:  cpu time      2.1775: real time      2.1782
     EDDAV:  cpu time      1.1531: real time      1.1538
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2791: real time      0.2791
    MIXING:  cpu time      0.0817: real time      0.0818
    --------------------------------------------
      LOOP:  cpu time      3.7820: real time      3.7836

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1887835E-05  (-0.5353611E-08)
 number of electron     133.0000013 magnetization       1.1229227
 augmentation part       38.4798000 magnetization       0.5798212

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010581 electrons x Angstroem
 Tr[quadrupol]      -643.393442

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.243742 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11839E-03    rms(broyden)= 0.11839E-03
  rms(prec ) = 0.19233E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0422
  3.4644  2.5921  1.8066  1.1936  1.1936  0.8573  0.8573  0.1834  0.5335  0.4640
  0.4316  0.3042  0.3491  0.3595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81335700
  Ewald energy   TEWEN  =     28519.20429564
  -Hartree energ DENC   =    -38435.73459814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.65619410
  PAW double counting   =     11450.38872038   -11145.85195425
  entropy T*S    EENTRO =        -0.02410730
  eigenvalues    EBANDS =      -483.76224547
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73437868 eV

  energy without entropy =      -84.71027138  energy(sigma->0) =      -84.72232503


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




--------------------------------------- Iteration     14(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0867: real time      0.0867
    SETDIJ:  cpu time      2.1654: real time      2.1661
     EDDAV:  cpu time      1.1760: real time      1.1765
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3179: real time      0.3182
    MIXING:  cpu time      0.0888: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time      3.8354: real time      3.8373

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2116976E-05  (-0.1061106E-07)
 number of electron     133.0000013 magnetization       1.1228977
 augmentation part       38.4798013 magnetization       0.5798061

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010378 electrons x Angstroem
 Tr[quadrupol]      -643.391888

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.239062 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57189E-04    rms(broyden)= 0.57185E-04
  rms(prec ) = 0.86694E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0977
  4.2840  2.5954  1.9932  1.5986  1.1450  0.8433  0.8433  0.1834  0.5435  0.5435
  0.5015  0.3042  0.3888  0.3575  0.3401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80867789
  Ewald energy   TEWEN  =     28519.20429564
  -Hartree energ DENC   =    -38435.71375083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.65609963
  PAW double counting   =     11450.39005377   -11145.85328693
  entropy T*S    EENTRO =        -0.02410873
  eigenvalues    EBANDS =      -483.77832060
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73438080 eV

  energy without entropy =      -84.71027207  energy(sigma->0) =      -84.72232643


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




--------------------------------------- Iteration     14(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1199: real time      0.1208
    SETDIJ:  cpu time      2.1895: real time      2.1913
     EDDAV:  cpu time      1.1405: real time      1.1409
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2831: real time      0.2832
    MIXING:  cpu time      0.0862: real time      0.0862
    --------------------------------------------
      LOOP:  cpu time      3.8199: real time      3.8230

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.8171701E-06  (-0.2430393E-08)
 number of electron     133.0000013 magnetization       1.1228734
 augmentation part       38.4798029 magnetization       0.5797870

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010286 electrons x Angstroem
 Tr[quadrupol]      -643.391127

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.236952 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27839E-04    rms(broyden)= 0.27837E-04
  rms(prec ) = 0.42153E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1738
  5.3735  2.6270  2.2278  1.8354  1.0668  0.9078  0.8331  0.8331  0.1834  0.5289
  0.5289  0.4472  0.3042  0.3876  0.3556  0.3408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80656774
  Ewald energy   TEWEN  =     28519.20429564
  -Hartree energ DENC   =    -38435.70447476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.65606909
  PAW double counting   =     11450.39061706   -11145.85384790
  entropy T*S    EENTRO =        -0.02410908
  eigenvalues    EBANDS =      -483.78545876
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73438162 eV

  energy without entropy =      -84.71027253  energy(sigma->0) =      -84.72232707


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




--------------------------------------- Iteration     14(  18)  ---------------------------------------


    POTLOK:  cpu time      0.1102: real time      0.1103
    SETDIJ:  cpu time      2.1934: real time      2.1940
     EDDAV:  cpu time      1.0678: real time      1.0682
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2791: real time      0.2791
    MIXING:  cpu time      0.0884: real time      0.0884
    --------------------------------------------
      LOOP:  cpu time      3.7396: real time      3.7406

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.5725233E-06  (-0.1534903E-08)
 number of electron     133.0000013 magnetization       1.1228614
 augmentation part       38.4798011 magnetization       0.5797724

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010223 electrons x Angstroem
 Tr[quadrupol]      -643.390501

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.235482 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14388E-04    rms(broyden)= 0.14387E-04
  rms(prec ) = 0.20355E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2216
  6.0678  2.7601  2.4393  1.9034  1.0563  1.0563  0.8822  0.8822  0.1834  0.6056
  0.6056  0.5043  0.4418  0.3042  0.3861  0.3521  0.3356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80509858
  Ewald energy   TEWEN  =     28519.20429564
  -Hartree energ DENC   =    -38435.69855714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.65606789
  PAW double counting   =     11450.39114363   -11145.85437311
  entropy T*S    EENTRO =        -0.02410936
  eigenvalues    EBANDS =      -483.78990768
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73438219 eV

  energy without entropy =      -84.71027283  energy(sigma->0) =      -84.72232751


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




--------------------------------------- Iteration     14(  19)  ---------------------------------------


    POTLOK:  cpu time      0.1123: real time      0.1124
    SETDIJ:  cpu time      2.2043: real time      2.2048
     EDDAV:  cpu time      1.0673: real time      1.0676
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2756: real time      0.2763
    MIXING:  cpu time      0.0904: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time      3.7506: real time      3.7521

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.2336310E-06  (-0.4240895E-09)
 number of electron     133.0000013 magnetization       1.1228506
 augmentation part       38.4797992 magnetization       0.5797657

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010209 electrons x Angstroem
 Tr[quadrupol]      -643.390230

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.235174 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93056E-05    rms(broyden)= 0.93049E-05
  rms(prec ) = 0.12890E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2748
  6.6795  3.0271  2.5266  1.8763  1.2533  1.2533  0.8857  0.8857  0.8491  0.1834
  0.6603  0.5254  0.5254  0.4324  0.3042  0.3885  0.3522  0.3375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80479040
  Ewald energy   TEWEN  =     28519.20429564
  -Hartree energ DENC   =    -38435.69711056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.65608069
  PAW double counting   =     11450.39107954   -11145.85430983
  entropy T*S    EENTRO =        -0.02410939
  eigenvalues    EBANDS =      -483.79105827
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73438242 eV

  energy without entropy =      -84.71027304  energy(sigma->0) =      -84.72232773


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




--------------------------------------- Iteration     14(  20)  ---------------------------------------


    POTLOK:  cpu time      0.1108: real time      0.1109
    SETDIJ:  cpu time      2.1996: real time      2.2000
     EDDAV:  cpu time      1.0373: real time      1.0376
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2782: real time      0.2783
    MIXING:  cpu time      0.0921: real time      0.0921
    --------------------------------------------
      LOOP:  cpu time      3.7186: real time      3.7195

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.1693406E-06  (-0.2983693E-09)
 number of electron     133.0000013 magnetization       1.1228434
 augmentation part       38.4797984 magnetization       0.5797594

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010206 electrons x Angstroem
 Tr[quadrupol]      -643.389986

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.235101 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70668E-05    rms(broyden)= 0.70653E-05
  rms(prec ) = 0.10379E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2883
  6.9488  3.2385  2.5444  1.8033  1.8033  1.0699  0.9910  0.9910  0.7582  0.7582
  0.1834  0.5466  0.5466  0.4672  0.4455  0.3042  0.3874  0.3525  0.3374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80471760
  Ewald energy   TEWEN  =     28519.20429564
  -Hartree energ DENC   =    -38435.69572473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.65608924
  PAW double counting   =     11450.39042567   -11145.85365914
  entropy T*S    EENTRO =        -0.02410958
  eigenvalues    EBANDS =      -483.79237664
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73438259 eV

  energy without entropy =      -84.71027302  energy(sigma->0) =      -84.72232780


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




--------------------------------------- Iteration     14(  21)  ---------------------------------------


    POTLOK:  cpu time      0.1120: real time      0.1121
    SETDIJ:  cpu time      2.1986: real time      2.2015
     EDDAV:  cpu time      1.0848: real time      1.0853
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.3961: real time      3.3995

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.9224459E-07  (-0.1565587E-09)
 number of electron     133.0000013 magnetization       1.1228434
 augmentation part       38.4797984 magnetization       0.5797594

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010208 electrons x Angstroem
 Tr[quadrupol]      -643.389813

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.235140 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80475593
  Ewald energy   TEWEN  =     28519.20429564
  -Hartree energ DENC   =    -38435.69450067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.65609163
  PAW double counting   =     11450.38974024   -11145.85297732
  entropy T*S    EENTRO =        -0.02410964
  eigenvalues    EBANDS =      -483.79363785
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73438268 eV

  energy without entropy =      -84.71027304  energy(sigma->0) =      -84.72232786


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.5492       2 -73.5675       3 -73.5666       4 -73.5790       5 -73.9403
       6 -73.7782       7 -73.9282       8 -73.9429       9 -74.4330      10 -73.4697
      11 -73.5015      12 -73.4434      13 -76.5445      14 -76.9564      15 -39.6575
 
 
 
 E-fermi :   0.2413     XC(G=0):  -5.8417     alpha+bet : -5.8264

 val. band max:        0.2197306210   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2413505663   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216199453
 Fermi energy:         0.2412622297

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9418      1.00000
      2     -16.2002      1.00000
      3      -9.0113      1.00000
      4      -8.1731      1.00000
      5      -7.3740      1.00000
      6      -6.8942      1.00000
      7      -6.4382      1.00000
      8      -6.4005      1.00000
      9      -6.3926      1.00000
     10      -6.2300      1.00000
     11      -6.1713      1.00000
     12      -6.1674      1.00000
     13      -6.0130      1.00000
     14      -5.7630      1.00000
     15      -5.7372      1.00000
     16      -5.7144      1.00000
     17      -5.6693      1.00000
     18      -5.5523      1.00000
     19      -5.5160      1.00000
     20      -5.3615      1.00000
     21      -4.2119      1.00000
     22      -3.9939      1.00000
     23      -3.9626      1.00000
     24      -3.7929      1.00000
     25      -3.7769      1.00000
     26      -3.7440      1.00000
     27      -3.5875      1.00000
     28      -3.4572      1.00000
     29      -3.4554      1.00000
     30      -3.1458      1.00000
     31      -3.1348      1.00000
     32      -3.0278      1.00000
     33      -3.0231      1.00000
     34      -2.9446      1.00000
     35      -2.7245      1.00000
     36      -2.7016      1.00000
     37      -2.6603      1.00000
     38      -2.5079      1.00000
     39      -2.2171      1.00000
     40      -2.0884      1.00000
     41      -1.9789      1.00000
     42      -1.4910      1.00000
     43      -1.3369      1.00000
     44      -1.2482      1.00000
     45      -1.2458      1.00000
     46      -1.2049      1.00000
     47      -1.1985      1.00000
     48      -1.1671      1.00000
     49      -1.0020      1.00000
     50      -0.8493      1.00000
     51      -0.6107      1.00000
     52      -0.5356      1.00000
     53      -0.3873      1.00000
     54      -0.2001      1.00000
     55      -0.1738      1.00000
     56      -0.0893      1.00000
     57      -0.0245      1.00000
     58      -0.0191      1.00000
     59       0.0447      1.00000
     60       0.0783      1.00000
     61       0.2197      0.72874
     62       0.2414      0.49900
     63       0.2512      0.38977
     64       0.4176      0.00000
     65       0.4264      0.00000
     66       0.5071      0.00000
     67       0.5662      0.00000
     68       0.5683      0.00000
     69       0.5709      0.00000
     70       0.6328      0.00000
     71       1.1611      0.00000
     72       1.2420      0.00000
     73       1.3629      0.00000
     74       1.6532      0.00000
     75       2.7462      0.00000
     76       2.8844      0.00000
     77       2.9399      0.00000
     78       2.9712      0.00000
     79       2.9790      0.00000
     80       3.0162      0.00000
     81       4.5226      0.00000
     82       5.4605      0.00000
     83       5.8514      0.00000
     84       5.9833      0.00000
     85       6.0558      0.00000
     86       6.1423      0.00000
     87       6.2348      0.00000
     88       6.3040      0.00000
     89       6.5079      0.00000
     90       6.5943      0.00000
     91       7.0030      0.00000
     92       7.0630      0.00000
     93       7.8382      0.00000
     94       7.9710      0.00000
     95       8.7033      0.00000
     96       9.3339      0.00000
     97       9.6678      0.00000
     98       9.9493      0.00000
     99      10.0915      0.00000
    100      10.5135      0.00000
    101      10.7949      0.00000
    102      10.9112      0.00000
    103      11.0285      0.00000
    104      11.2493      0.00000
    105      11.3095      0.00000
    106      11.3178      0.00000
    107      11.3922      0.00000
    108      11.6983      0.00000
    109      11.8070      0.00000
    110      11.9816      0.00000
    111      12.1689      0.00000
    112      12.2417      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9409      1.00000
      2     -16.2030      1.00000
      3      -8.1956      1.00000
      4      -7.1845      1.00000
      5      -7.1346      1.00000
      6      -6.2104      1.00000
      7      -5.9110      1.00000
      8      -5.8025      1.00000
      9      -5.6602      1.00000
     10      -5.5298      1.00000
     11      -5.4449      1.00000
     12      -5.3296      1.00000
     13      -5.2940      1.00000
     14      -5.1535      1.00000
     15      -5.0980      1.00000
     16      -4.8514      1.00000
     17      -4.8285      1.00000
     18      -4.6086      1.00000
     19      -4.5362      1.00000
     20      -4.4387      1.00000
     21      -4.4105      1.00000
     22      -4.1035      1.00000
     23      -4.0688      1.00000
     24      -4.0073      1.00000
     25      -3.9707      1.00000
     26      -3.8900      1.00000
     27      -3.8403      1.00000
     28      -3.6081      1.00000
     29      -3.5290      1.00000
     30      -3.4111      1.00000
     31      -3.2647      1.00000
     32      -3.2048      1.00000
     33      -3.1661      1.00000
     34      -3.1096      1.00000
     35      -3.0182      1.00000
     36      -2.9377      1.00000
     37      -2.8774      1.00000
     38      -2.8441      1.00000
     39      -2.7777      1.00000
     40      -2.7443      1.00000
     41      -2.7172      1.00000
     42      -2.6117      1.00000
     43      -2.4758      1.00000
     44      -2.4350      1.00000
     45      -2.3606      1.00000
     46      -2.0645      1.00000
     47      -1.9861      1.00000
     48      -1.9735      1.00000
     49      -1.8853      1.00000
     50      -1.6995      1.00000
     51      -1.6691      1.00000
     52      -1.5668      1.00000
     53      -1.5603      1.00000
     54      -1.4566      1.00000
     55      -1.4101      1.00000
     56      -1.2929      1.00000
     57      -1.2731      1.00000
     58      -1.1447      1.00000
     59      -0.9774      1.00000
     60      -0.8346      1.00000
     61      -0.7324      1.00000
     62      -0.6590      1.00000
     63      -0.5971      1.00000
     64      -0.4249      1.00000
     65      -0.3052      1.00000
     66      -0.0404      1.00000
     67      -0.0079      1.00000
     68       0.1351      0.99867
     69       0.2185      0.74054
     70       0.2882      0.09233
     71       0.6741      0.00000
     72       1.6255      0.00000
     73       2.1817      0.00000
     74       2.2470      0.00000
     75       2.2853      0.00000
     76       3.0635      0.00000
     77       3.1492      0.00000
     78       4.4513      0.00000
     79       4.8168      0.00000
     80       4.9806      0.00000
     81       5.0291      0.00000
     82       5.7531      0.00000
     83       6.2461      0.00000
     84       7.0484      0.00000
     85       7.4148      0.00000
     86       7.5572      0.00000
     87       7.6255      0.00000
     88       7.6459      0.00000
     89       7.7039      0.00000
     90       8.1232      0.00000
     91       8.1705      0.00000
     92       8.2100      0.00000
     93       8.3553      0.00000
     94       8.8798      0.00000
     95       9.0661      0.00000
     96       9.5826      0.00000
     97       9.6578      0.00000
     98       9.6942      0.00000
     99       9.7774      0.00000
    100      10.0025      0.00000
    101      10.1145      0.00000
    102      10.1815      0.00000
    103      10.5523      0.00000
    104      10.7675      0.00000
    105      10.9605      0.00000
    106      11.1881      0.00000
    107      11.6237      0.00000
    108      11.6710      0.00000
    109      11.8976      0.00000
    110      12.2474      0.00000
    111      12.4800      0.00000
    112      12.6220      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9403      1.00000
      2     -16.2093      1.00000
      3      -8.1729      1.00000
      4      -7.1711      1.00000
      5      -7.1330      1.00000
      6      -6.1605      1.00000
      7      -5.9148      1.00000
      8      -5.8533      1.00000
      9      -5.5762      1.00000
     10      -5.4930      1.00000
     11      -5.4371      1.00000
     12      -5.3260      1.00000
     13      -5.3238      1.00000
     14      -5.1635      1.00000
     15      -5.1180      1.00000
     16      -4.8502      1.00000
     17      -4.8294      1.00000
     18      -4.5929      1.00000
     19      -4.5377      1.00000
     20      -4.4466      1.00000
     21      -4.4203      1.00000
     22      -4.1271      1.00000
     23      -4.0480      1.00000
     24      -4.0158      1.00000
     25      -3.9612      1.00000
     26      -3.9381      1.00000
     27      -3.8424      1.00000
     28      -3.6536      1.00000
     29      -3.5281      1.00000
     30      -3.4420      1.00000
     31      -3.2814      1.00000
     32      -3.2158      1.00000
     33      -3.1983      1.00000
     34      -3.1414      1.00000
     35      -3.0283      1.00000
     36      -2.8826      1.00000
     37      -2.8486      1.00000
     38      -2.7985      1.00000
     39      -2.7743      1.00000
     40      -2.7510      1.00000
     41      -2.7260      1.00000
     42      -2.5987      1.00000
     43      -2.5024      1.00000
     44      -2.4249      1.00000
     45      -2.3391      1.00000
     46      -2.0062      1.00000
     47      -1.9856      1.00000
     48      -1.9309      1.00000
     49      -1.8218      1.00000
     50      -1.7715      1.00000
     51      -1.6535      1.00000
     52      -1.5689      1.00000
     53      -1.5483      1.00000
     54      -1.4662      1.00000
     55      -1.4433      1.00000
     56      -1.3919      1.00000
     57      -1.2853      1.00000
     58      -1.1516      1.00000
     59      -1.1087      1.00000
     60      -0.7186      1.00000
     61      -0.7056      1.00000
     62      -0.6548      1.00000
     63      -0.5978      1.00000
     64      -0.4682      1.00000
     65      -0.2898      1.00000
     66      -0.0544      1.00000
     67       0.0056      1.00000
     68       0.1126      0.99986
     69       0.1927      0.91537
     70       0.3092      0.02737
     71       0.6445      0.00000
     72       1.6568      0.00000
     73       2.2202      0.00000
     74       2.2681      0.00000
     75       2.2970      0.00000
     76       3.1070      0.00000
     77       3.1470      0.00000
     78       4.2535      0.00000
     79       4.7609      0.00000
     80       4.9155      0.00000
     81       5.0844      0.00000
     82       5.7869      0.00000
     83       6.3657      0.00000
     84       6.8575      0.00000
     85       7.4297      0.00000
     86       7.5932      0.00000
     87       7.6477      0.00000
     88       7.6881      0.00000
     89       7.7107      0.00000
     90       8.0178      0.00000
     91       8.1391      0.00000
     92       8.2072      0.00000
     93       8.4868      0.00000
     94       8.8158      0.00000
     95       9.1612      0.00000
     96       9.5498      0.00000
     97       9.6459      0.00000
     98       9.6766      0.00000
     99       9.7653      0.00000
    100       9.9940      0.00000
    101      10.0908      0.00000
    102      10.3331      0.00000
    103      10.5422      0.00000
    104      10.7800      0.00000
    105      11.0120      0.00000
    106      11.3174      0.00000
    107      11.5144      0.00000
    108      11.7851      0.00000
    109      11.9260      0.00000
    110      12.2842      0.00000
    111      12.5789      0.00000
    112      12.6579      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9407      1.00000
      2     -16.2056      1.00000
      3      -8.1883      1.00000
      4      -7.1663      1.00000
      5      -7.1393      1.00000
      6      -6.1717      1.00000
      7      -5.8945      1.00000
      8      -5.8643      1.00000
      9      -5.6332      1.00000
     10      -5.5066      1.00000
     11      -5.4187      1.00000
     12      -5.3247      1.00000
     13      -5.2920      1.00000
     14      -5.1395      1.00000
     15      -5.1018      1.00000
     16      -4.8506      1.00000
     17      -4.8275      1.00000
     18      -4.6153      1.00000
     19      -4.5461      1.00000
     20      -4.4507      1.00000
     21      -4.4126      1.00000
     22      -4.0971      1.00000
     23      -4.0738      1.00000
     24      -4.0102      1.00000
     25      -3.9665      1.00000
     26      -3.9178      1.00000
     27      -3.8575      1.00000
     28      -3.6234      1.00000
     29      -3.5405      1.00000
     30      -3.4247      1.00000
     31      -3.2807      1.00000
     32      -3.2105      1.00000
     33      -3.1859      1.00000
     34      -3.1315      1.00000
     35      -3.0202      1.00000
     36      -2.8809      1.00000
     37      -2.8588      1.00000
     38      -2.8401      1.00000
     39      -2.7765      1.00000
     40      -2.7581      1.00000
     41      -2.7313      1.00000
     42      -2.6026      1.00000
     43      -2.4938      1.00000
     44      -2.4330      1.00000
     45      -2.3409      1.00000
     46      -2.0576      1.00000
     47      -1.9849      1.00000
     48      -1.9708      1.00000
     49      -1.8453      1.00000
     50      -1.6938      1.00000
     51      -1.6373      1.00000
     52      -1.5843      1.00000
     53      -1.5595      1.00000
     54      -1.4572      1.00000
     55      -1.4205      1.00000
     56      -1.3915      1.00000
     57      -1.2809      1.00000
     58      -1.1540      1.00000
     59      -1.0874      1.00000
     60      -0.7502      1.00000
     61      -0.6986      1.00000
     62      -0.6409      1.00000
     63      -0.5944      1.00000
     64      -0.4334      1.00000
     65      -0.3323      1.00000
     66      -0.0418      1.00000
     67       0.0102      1.00000
     68       0.1224      0.99961
     69       0.2093      0.81728
     70       0.3044      0.03711
     71       0.6281      0.00000
     72       1.7002      0.00000
     73       2.1756      0.00000
     74       2.2390      0.00000
     75       2.2921      0.00000
     76       3.0885      0.00000
     77       3.1567      0.00000
     78       4.4010      0.00000
     79       4.6690      0.00000
     80       4.9260      0.00000
     81       5.1191      0.00000
     82       5.6430      0.00000
     83       6.3308      0.00000
     84       6.9647      0.00000
     85       7.4915      0.00000
     86       7.5399      0.00000
     87       7.6078      0.00000
     88       7.6602      0.00000
     89       7.7353      0.00000
     90       8.0921      0.00000
     91       8.1665      0.00000
     92       8.1946      0.00000
     93       8.5321      0.00000
     94       8.9236      0.00000
     95       9.1252      0.00000
     96       9.5093      0.00000
     97       9.6465      0.00000
     98       9.7976      0.00000
     99       9.8320      0.00000
    100      10.0015      0.00000
    101      10.0627      0.00000
    102      10.3632      0.00000
    103      10.5269      0.00000
    104      10.8201      0.00000
    105      11.1087      0.00000
    106      11.3276      0.00000
    107      11.5534      0.00000
    108      11.6548      0.00000
    109      11.7306      0.00000
    110      12.2415      0.00000
    111      12.5245      0.00000
    112      12.6284      0.00000
 Fermi energy:         0.2412622297

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9349      1.00000
      2     -16.1888      1.00000
      3      -8.9960      1.00000
      4      -8.1672      1.00000
      5      -7.3667      1.00000
      6      -6.8488      1.00000
      7      -6.3700      1.00000
      8      -6.3179      1.00000
      9      -6.3058      1.00000
     10      -6.1993      1.00000
     11      -6.1394      1.00000
     12      -6.1344      1.00000
     13      -5.9920      1.00000
     14      -5.7421      1.00000
     15      -5.7185      1.00000
     16      -5.6824      1.00000
     17      -5.6496      1.00000
     18      -5.4954      1.00000
     19      -5.4608      1.00000
     20      -5.3260      1.00000
     21      -4.1943      1.00000
     22      -3.9711      1.00000
     23      -3.9402      1.00000
     24      -3.7297      1.00000
     25      -3.7157      1.00000
     26      -3.6787      1.00000
     27      -3.5012      1.00000
     28      -3.3397      1.00000
     29      -3.3359      1.00000
     30      -3.0989      1.00000
     31      -3.0832      1.00000
     32      -2.9971      1.00000
     33      -2.9953      1.00000
     34      -2.9031      1.00000
     35      -2.6613      1.00000
     36      -2.6321      1.00000
     37      -2.6078      1.00000
     38      -2.4771      1.00000
     39      -2.1882      1.00000
     40      -2.0635      1.00000
     41      -1.9501      1.00000
     42      -1.4563      1.00000
     43      -1.2601      1.00000
     44      -1.2044      1.00000
     45      -1.1777      1.00000
     46      -1.1557      1.00000
     47      -1.1367      1.00000
     48      -1.1229      1.00000
     49      -0.9282      1.00000
     50      -0.8102      1.00000
     51      -0.5770      1.00000
     52      -0.5104      1.00000
     53      -0.3489      1.00000
     54      -0.1317      1.00000
     55      -0.1091      1.00000
     56      -0.0374      1.00000
     57       0.0242      1.00000
     58       0.0293      1.00000
     59       0.1058      0.99994
     60       0.1440      0.99703
     61       0.3681      0.00017
     62       0.3741      0.00009
     63       0.3842      0.00003
     64       0.4591      0.00000
     65       0.4606      0.00000
     66       0.5586      0.00000
     67       0.6060      0.00000
     68       0.6455      0.00000
     69       0.6510      0.00000
     70       0.6594      0.00000
     71       1.1773      0.00000
     72       1.2485      0.00000
     73       1.3716      0.00000
     74       1.6688      0.00000
     75       2.7823      0.00000
     76       2.9293      0.00000
     77       2.9912      0.00000
     78       3.0051      0.00000
     79       3.0109      0.00000
     80       3.0660      0.00000
     81       4.5282      0.00000
     82       5.4674      0.00000
     83       5.8587      0.00000
     84       6.0011      0.00000
     85       6.0849      0.00000
     86       6.2013      0.00000
     87       6.2659      0.00000
     88       6.3299      0.00000
     89       6.5232      0.00000
     90       6.6418      0.00000
     91       7.0448      0.00000
     92       7.1111      0.00000
     93       7.8591      0.00000
     94       7.9891      0.00000
     95       8.7240      0.00000
     96       9.3435      0.00000
     97       9.6803      0.00000
     98       9.9607      0.00000
     99      10.1090      0.00000
    100      10.5241      0.00000
    101      10.8112      0.00000
    102      10.9255      0.00000
    103      11.0401      0.00000
    104      11.2626      0.00000
    105      11.3182      0.00000
    106      11.3244      0.00000
    107      11.3999      0.00000
    108      11.7048      0.00000
    109      11.8116      0.00000
    110      11.9830      0.00000
    111      12.1767      0.00000
    112      12.2419      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9340      1.00000
      2     -16.1916      1.00000
      3      -8.1901      1.00000
      4      -7.1647      1.00000
      5      -7.1127      1.00000
      6      -6.1996      1.00000
      7      -5.8918      1.00000
      8      -5.7813      1.00000
      9      -5.6356      1.00000
     10      -5.4772      1.00000
     11      -5.3907      1.00000
     12      -5.2850      1.00000
     13      -5.2563      1.00000
     14      -5.1071      1.00000
     15      -5.0543      1.00000
     16      -4.7666      1.00000
     17      -4.7301      1.00000
     18      -4.5503      1.00000
     19      -4.4938      1.00000
     20      -4.4060      1.00000
     21      -4.3731      1.00000
     22      -4.0728      1.00000
     23      -3.9981      1.00000
     24      -3.9441      1.00000
     25      -3.9171      1.00000
     26      -3.8336      1.00000
     27      -3.7769      1.00000
     28      -3.5627      1.00000
     29      -3.4751      1.00000
     30      -3.3810      1.00000
     31      -3.2276      1.00000
     32      -3.1565      1.00000
     33      -3.1396      1.00000
     34      -3.0655      1.00000
     35      -2.9921      1.00000
     36      -2.8977      1.00000
     37      -2.8368      1.00000
     38      -2.8134      1.00000
     39      -2.7404      1.00000
     40      -2.7076      1.00000
     41      -2.6890      1.00000
     42      -2.5639      1.00000
     43      -2.4305      1.00000
     44      -2.3671      1.00000
     45      -2.2819      1.00000
     46      -2.0143      1.00000
     47      -1.8932      1.00000
     48      -1.8663      1.00000
     49      -1.8409      1.00000
     50      -1.6533      1.00000
     51      -1.6352      1.00000
     52      -1.5394      1.00000
     53      -1.4986      1.00000
     54      -1.4212      1.00000
     55      -1.3563      1.00000
     56      -1.2500      1.00000
     57      -1.2331      1.00000
     58      -1.0864      1.00000
     59      -0.9149      1.00000
     60      -0.7861      1.00000
     61      -0.6724      1.00000
     62      -0.6115      1.00000
     63      -0.5147      1.00000
     64      -0.3721      1.00000
     65      -0.2486      1.00000
     66       0.0130      1.00000
     67       0.0505      1.00000
     68       0.2061      0.84013
     69       0.3407      0.00245
     70       0.3790      0.00005
     71       0.7214      0.00000
     72       1.6751      0.00000
     73       2.2343      0.00000
     74       2.3200      0.00000
     75       2.3469      0.00000
     76       3.0852      0.00000
     77       3.1855      0.00000
     78       4.4715      0.00000
     79       4.8388      0.00000
     80       5.0153      0.00000
     81       5.0581      0.00000
     82       5.7829      0.00000
     83       6.2545      0.00000
     84       7.0540      0.00000
     85       7.4237      0.00000
     86       7.5915      0.00000
     87       7.6477      0.00000
     88       7.6570      0.00000
     89       7.7176      0.00000
     90       8.1350      0.00000
     91       8.1932      0.00000
     92       8.2186      0.00000
     93       8.3773      0.00000
     94       8.9068      0.00000
     95       9.0809      0.00000
     96       9.5922      0.00000
     97       9.6689      0.00000
     98       9.7055      0.00000
     99       9.7956      0.00000
    100      10.0120      0.00000
    101      10.1223      0.00000
    102      10.1916      0.00000
    103      10.5626      0.00000
    104      10.7815      0.00000
    105      10.9612      0.00000
    106      11.1899      0.00000
    107      11.6354      0.00000
    108      11.6818      0.00000
    109      11.9071      0.00000
    110      12.2630      0.00000
    111      12.4964      0.00000
    112      12.6322      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9333      1.00000
      2     -16.1979      1.00000
      3      -8.1674      1.00000
      4      -7.1521      1.00000
      5      -7.1114      1.00000
      6      -6.1492      1.00000
      7      -5.8944      1.00000
      8      -5.8360      1.00000
      9      -5.5471      1.00000
     10      -5.4512      1.00000
     11      -5.3776      1.00000
     12      -5.2908      1.00000
     13      -5.2789      1.00000
     14      -5.1209      1.00000
     15      -5.0727      1.00000
     16      -4.7634      1.00000
     17      -4.7252      1.00000
     18      -4.5389      1.00000
     19      -4.4918      1.00000
     20      -4.4108      1.00000
     21      -4.3821      1.00000
     22      -4.1010      1.00000
     23      -3.9837      1.00000
     24      -3.9463      1.00000
     25      -3.9162      1.00000
     26      -3.8766      1.00000
     27      -3.7756      1.00000
     28      -3.6104      1.00000
     29      -3.4812      1.00000
     30      -3.3953      1.00000
     31      -3.2567      1.00000
     32      -3.1827      1.00000
     33      -3.1482      1.00000
     34      -3.0889      1.00000
     35      -2.9995      1.00000
     36      -2.8401      1.00000
     37      -2.8133      1.00000
     38      -2.7633      1.00000
     39      -2.7400      1.00000
     40      -2.7205      1.00000
     41      -2.6913      1.00000
     42      -2.5562      1.00000
     43      -2.4597      1.00000
     44      -2.3592      1.00000
     45      -2.2638      1.00000
     46      -1.9237      1.00000
     47      -1.8786      1.00000
     48      -1.8531      1.00000
     49      -1.7899      1.00000
     50      -1.7324      1.00000
     51      -1.6001      1.00000
     52      -1.5462      1.00000
     53      -1.4884      1.00000
     54      -1.4264      1.00000
     55      -1.4093      1.00000
     56      -1.3423      1.00000
     57      -1.2365      1.00000
     58      -1.0963      1.00000
     59      -1.0508      1.00000
     60      -0.6617      1.00000
     61      -0.6221      1.00000
     62      -0.6046      1.00000
     63      -0.5502      1.00000
     64      -0.4118      1.00000
     65      -0.2297      1.00000
     66      -0.0072      1.00000
     67       0.0681      1.00000
     68       0.1796      0.95932
     69       0.3140      0.01988
     70       0.3938      0.00001
     71       0.7037      0.00000
     72       1.7068      0.00000
     73       2.2748      0.00000
     74       2.3367      0.00000
     75       2.3546      0.00000
     76       3.1363      0.00000
     77       3.1745      0.00000
     78       4.2678      0.00000
     79       4.7866      0.00000
     80       4.9515      0.00000
     81       5.1150      0.00000
     82       5.8128      0.00000
     83       6.3772      0.00000
     84       6.8634      0.00000
     85       7.4392      0.00000
     86       7.6010      0.00000
     87       7.6841      0.00000
     88       7.7118      0.00000
     89       7.7235      0.00000
     90       8.0242      0.00000
     91       8.1613      0.00000
     92       8.2260      0.00000
     93       8.5089      0.00000
     94       8.8405      0.00000
     95       9.1756      0.00000
     96       9.5582      0.00000
     97       9.6594      0.00000
     98       9.6913      0.00000
     99       9.7803      0.00000
    100      10.0004      0.00000
    101      10.1028      0.00000
    102      10.3393      0.00000
    103      10.5484      0.00000
    104      10.7938      0.00000
    105      11.0152      0.00000
    106      11.3210      0.00000
    107      11.5239      0.00000
    108      11.7971      0.00000
    109      11.9378      0.00000
    110      12.3001      0.00000
    111      12.5860      0.00000
    112      12.6679      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9337      1.00000
      2     -16.1942      1.00000
      3      -8.1829      1.00000
      4      -7.1462      1.00000
      5      -7.1182      1.00000
      6      -6.1607      1.00000
      7      -5.8783      1.00000
      8      -5.8389      1.00000
      9      -5.6100      1.00000
     10      -5.4522      1.00000
     11      -5.3678      1.00000
     12      -5.2796      1.00000
     13      -5.2557      1.00000
     14      -5.0951      1.00000
     15      -5.0592      1.00000
     16      -4.7647      1.00000
     17      -4.7270      1.00000
     18      -4.5565      1.00000
     19      -4.5052      1.00000
     20      -4.4166      1.00000
     21      -4.3752      1.00000
     22      -4.0675      1.00000
     23      -4.0037      1.00000
     24      -3.9382      1.00000
     25      -3.9261      1.00000
     26      -3.8596      1.00000
     27      -3.7911      1.00000
     28      -3.5823      1.00000
     29      -3.4887      1.00000
     30      -3.3810      1.00000
     31      -3.2521      1.00000
     32      -3.1758      1.00000
     33      -3.1422      1.00000
     34      -3.0789      1.00000
     35      -2.9931      1.00000
     36      -2.8396      1.00000
     37      -2.8243      1.00000
     38      -2.8090      1.00000
     39      -2.7396      1.00000
     40      -2.7234      1.00000
     41      -2.6987      1.00000
     42      -2.5572      1.00000
     43      -2.4504      1.00000
     44      -2.3649      1.00000
     45      -2.2666      1.00000
     46      -2.0040      1.00000
     47      -1.8900      1.00000
     48      -1.8577      1.00000
     49      -1.8118      1.00000
     50      -1.6478      1.00000
     51      -1.5934      1.00000
     52      -1.5331      1.00000
     53      -1.5205      1.00000
     54      -1.4225      1.00000
     55      -1.3660      1.00000
     56      -1.3591      1.00000
     57      -1.2308      1.00000
     58      -1.0970      1.00000
     59      -1.0309      1.00000
     60      -0.6921      1.00000
     61      -0.6372      1.00000
     62      -0.5866      1.00000
     63      -0.5349      1.00000
     64      -0.3716      1.00000
     65      -0.2719      1.00000
     66       0.0085      1.00000
     67       0.0698      1.00000
     68       0.1896      0.92814
     69       0.3279      0.00711
     70       0.3938      0.00001
     71       0.6809      0.00000
     72       1.7508      0.00000
     73       2.2179      0.00000
     74       2.3192      0.00000
     75       2.3525      0.00000
     76       3.1141      0.00000
     77       3.1878      0.00000
     78       4.4192      0.00000
     79       4.6945      0.00000
     80       4.9554      0.00000
     81       5.1460      0.00000
     82       5.6753      0.00000
     83       6.3441      0.00000
     84       6.9707      0.00000
     85       7.5002      0.00000
     86       7.5485      0.00000
     87       7.6423      0.00000
     88       7.6863      0.00000
     89       7.7461      0.00000
     90       8.0984      0.00000
     91       8.1863      0.00000
     92       8.2168      0.00000
     93       8.5555      0.00000
     94       8.9498      0.00000
     95       9.1327      0.00000
     96       9.5242      0.00000
     97       9.6632      0.00000
     98       9.8075      0.00000
     99       9.8441      0.00000
    100      10.0165      0.00000
    101      10.0694      0.00000
    102      10.3650      0.00000
    103      10.5364      0.00000
    104      10.8333      0.00000
    105      11.1121      0.00000
    106      11.3309      0.00000
    107      11.5610      0.00000
    108      11.6665      0.00000
    109      11.7420      0.00000
    110      12.2580      0.00000
    111      12.5393      0.00000
    112      12.6368      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
 -6.623   0.004  -0.002  -0.007  -0.001  -6.721   0.003  -0.002
  0.004  -6.444   0.003  -0.003  -0.012   0.003  -6.548   0.003
 -0.002   0.003  -6.429   0.005  -0.002  -0.002   0.003  -6.534
 -0.007  -0.003   0.005  -6.446   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.621  -0.001  -0.012  -0.002
 -6.721   0.003  -0.002  -0.007  -0.001  -6.804   0.003  -0.002
  0.003  -6.548   0.003  -0.003  -0.012   0.003  -6.636   0.003
 -0.002   0.003  -6.534   0.005  -0.002  -0.002   0.003  -6.622
 -0.007  -0.003   0.005  -6.550   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.720  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.003  -0.086
 -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   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.603   0.004   0.003  -0.006   0.001  -6.703   0.004   0.003
  0.004  -6.430   0.004  -0.001  -0.011   0.004  -6.534   0.003
  0.003   0.004  -6.407   0.005   0.001   0.003   0.003  -6.512
 -0.006  -0.001   0.005  -6.429   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.604   0.001  -0.011   0.001
 -6.703   0.004   0.003  -0.006   0.001  -6.786   0.004   0.003
  0.004  -6.534   0.003  -0.001  -0.011   0.004  -6.622   0.003
  0.003   0.003  -6.512   0.005   0.001   0.003   0.003  -6.601
 -0.006  -0.001   0.005  -6.534   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.704   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.058
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -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   0.006   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
  2.541   0.008  -0.044  -0.187  -0.004  -1.707  -0.005   0.029   0.010   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.615   0.078  -0.072  -0.202  -0.003  -2.681  -0.050   0.049   0.032   0.030  -0.011  -0.278  -0.006  -0.001   0.021
 -0.044   0.078   4.489   0.112  -0.027   0.031  -0.051  -2.937  -0.073   0.019   1.051  -0.175  -0.002  -0.375  -0.002   0.000
 -0.187  -0.072   0.112   4.569   0.004   0.024   0.049  -0.071  -2.650  -0.001   0.040  -0.018  -0.001  -0.005  -0.279  -0.000
 -0.004  -0.202  -0.027   0.004   2.546   0.003   0.021   0.017  -0.003  -1.710  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.707  -0.003   0.031   0.024   0.003   2.464   0.002  -0.021   0.105  -0.002   0.002   0.001  -0.000  -0.002   0.055   0.000
 -0.005  -2.681  -0.051   0.049   0.021   0.002   2.631   0.033  -0.034   0.099  -0.016   0.004   0.265   0.004   0.001  -0.019
  0.029  -0.050  -2.937  -0.071   0.017  -0.021   0.033   3.165   0.047  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.010   0.049  -0.073  -2.650  -0.003   0.105  -0.034   0.047   2.610   0.000  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.032   0.019  -0.001  -1.710  -0.002   0.099  -0.012   0.000   2.466   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.030   1.051   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.000   0.265   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.375  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.279   0.001   0.055   0.001   0.001   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   0.000  -0.000   0.003   0.000  -0.019  -0.000   0.000  -0.003   0.000  -0.000  -0.014  -0.000   0.000   0.001
 -0.000   0.000   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.023   0.140   0.026   0.059  -0.116  -0.014  -0.085  -0.015  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.023   0.067   0.012   0.032   0.014  -0.015  -0.037  -0.007  -0.020  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.140   0.012   0.190   0.005   0.090  -0.094  -0.007  -0.111  -0.003  -0.060   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.032   0.005   0.086   0.008  -0.017  -0.020  -0.003  -0.050  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.059   0.014   0.090   0.008   0.119  -0.040  -0.008  -0.055  -0.005  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.015  -0.094  -0.017  -0.040   0.067   0.009   0.056   0.009   0.027  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.014  -0.037  -0.007  -0.020  -0.008   0.009   0.016   0.004   0.013   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.085  -0.007  -0.111  -0.003  -0.055   0.056   0.004   0.059   0.002   0.036  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.020  -0.003  -0.050  -0.005   0.009   0.013   0.002   0.024   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.060  -0.005  -0.072   0.027   0.005   0.036   0.003   0.038  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.020  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   0.001  -0.003   0.002   0.000   0.003  -0.001   0.002  -0.001   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)        -0.032         0.035
    CHARGE:  cpu time      0.4203: real time      0.4204
    FORLOC:  cpu time      0.0141: real time      0.0141
    FORNL :  cpu time      1.9612: real time      1.9632
    STRESS:  cpu time      3.1956: real time      3.1962
    FORCOR:  cpu time      0.0468: real time      0.0468
    FORHAR:  cpu time      0.0091: real time      0.0091
    MIXING:  cpu time      0.1095: real time      0.1096
    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   289.56963   289.56963   289.56963
  Ewald   35308.50121 35300.56333-42089.87569   129.61073   103.20499   100.45548
  Hartree 37499.59434 37516.36260-36580.26534    77.09041    53.36991    47.97828
  E(xc)    -592.01698  -592.16346  -598.11658     0.18179     0.20756     0.21674
  Local  -75126.69565-75142.79627 76226.12782  -192.76814  -144.92517  -135.72165
  n-local    -3.19900    -1.97211    -3.74932     3.87354     1.36528     1.35197
  augment   629.32368   629.13281   672.94322    -2.50638    -1.14109    -1.52060
  Kinetic  1975.00162  1981.54461  2093.29557   -15.64076   -11.98369   -12.85120
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.92114   -19.75887     9.92932    -0.15880     0.09780    -0.09097
  in kB     -58.42229   -57.94640    29.11951    -0.46571     0.28681    -0.26679
  external pressure =      -29.08 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
 -----------------------------------------------------------------------------------------------
   0.125E+00 0.356E-01 0.192E+04   -.140E+00 -.469E-01 -.192E+04   0.952E-02 0.597E-02 -.120E+01   -.519E-05 0.279E-05 -.570E-03
   -.666E-01 0.820E-01 0.192E+04   0.139E+00 -.882E-01 -.192E+04   -.570E-01 0.443E-02 -.110E+01   0.525E-05 0.386E-06 -.562E-03
   0.764E-01 -.111E+00 0.192E+04   -.372E-01 0.149E+00 -.192E+04   -.181E-01 -.310E-01 -.127E+01   -.162E-05 0.165E-05 -.567E-03
   -.690E-02 0.299E-02 0.192E+04   0.343E-01 -.130E-01 -.192E+04   -.389E-01 0.168E-02 -.207E+01   0.155E-05 -.446E-05 -.567E-03
   0.487E+00 0.244E+01 0.216E+03   -.495E+00 -.275E+01 -.215E+03   0.218E-01 0.268E+00 0.100E+01   0.904E-05 -.148E-04 -.100E-02
   0.473E+00 -.936E+00 0.216E+03   -.426E+00 0.910E+00 -.216E+03   -.593E-01 0.524E-01 0.105E+01   -.885E-05 -.544E-05 -.101E-02
   -.257E+01 -.725E+00 0.214E+03   0.287E+01 0.939E+00 -.214E+03   -.256E+00 -.243E+00 0.100E+01   0.662E-05 0.468E-05 -.995E-03
   0.339E+01 -.749E+00 0.216E+03   -.360E+01 0.884E+00 -.215E+03   0.152E+00 -.109E+00 0.999E+00   -.730E-05 0.155E-04 -.100E-02
   0.153E+02 0.127E+02 -.133E+04   -.153E+02 -.126E+02 0.134E+04   -.269E-01 -.576E-01 -.108E+01   -.162E-05 0.693E-05 -.494E-03
   -.131E+02 0.449E+01 -.145E+04   0.130E+02 -.457E+01 0.145E+04   0.733E-01 0.817E-01 0.350E+00   -.120E-05 -.354E-06 -.506E-03
   -.782E+01 -.174E+02 -.145E+04   0.776E+01 0.176E+02 0.145E+04   0.595E-01 -.174E+00 0.116E+01   -.879E-05 -.567E-05 -.510E-03
   0.579E+01 -.719E+00 -.146E+04   -.575E+01 0.730E+00 0.146E+04   -.428E-01 -.675E-02 0.770E+00   0.794E-05 -.632E-05 -.506E-03
   0.122E+03 0.146E+03 -.127E+04   -.146E+03 -.175E+03 0.128E+04   0.237E+02 0.283E+02 -.659E+01   -.368E-04 -.486E-04 0.941E-04
   -.724E+02 -.161E+03 -.135E+04   0.559E+02 0.202E+03 0.136E+04   0.170E+02 -.410E+02 -.156E+02   -.162E-04 0.721E-05 0.187E-03
   -.857E+02 0.256E+02 -.218E+03   0.922E+02 -.285E+02 0.218E+03   -.706E+01 0.307E+01 -.270E+00   0.104E-04 -.521E-05 0.278E-04
 -----------------------------------------------------------------------------------------------
   -.335E+02 0.982E+01 0.229E+02   -.142E-13 -.426E-13 0.512E-12   0.335E+02 -.982E+01 -.229E+02   -.467E-04 -.518E-04 -.799E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.005376     -0.005304     -1.022732
      4.15779      0.80017      8.00000         0.015195     -0.001803     -0.937573
      2.77186      3.20067      8.00000         0.021211      0.006973     -1.059877
      5.54372      3.20067      8.00000        -0.011414     -0.008359     -1.480185
      5.54372      1.60033     10.26321         0.013738     -0.040117      1.197853
      2.77186      1.60033     10.26321        -0.012244      0.025546      1.007821
      6.92965      4.00083     10.26321         0.043579     -0.029061      1.178525
      4.15779      4.00083     10.26321        -0.058175      0.026085      1.116918
      5.49663      0.00501     12.75446        -0.000662      0.004095     -0.000565
      5.49948      4.80010     12.66157        -0.001815      0.003811      0.003582
      6.88143      2.40146     12.67682        -0.001813      0.004426      0.000990
      4.11424      2.40399     12.66516        -0.001446      0.004518      0.000677
      8.24364      4.71278     14.77660         0.031838      0.018516      0.011756
      0.71539      0.92010     15.39450         0.474598     -0.217507      0.011533
      1.62667      0.50627     15.41902        -0.507215      0.208182     -0.028722
 -----------------------------------------------------------------------------------
    total drift:                               -0.000846      0.000418     -0.000459


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73438268 eV

  energy  without entropy=      -84.71027304  energy(sigma->0) =      -84.72232786
 d Force =-0.2904127E-02[-0.744E-02, 0.163E-02]  d Energy =-0.2927839E-02 0.237E-04
 d Force = 0.2183276E+02[ 0.218E+02, 0.219E+02]  d Ewald  = 0.2183300E+02-0.235E-03
 


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


    POTLOK:  cpu time      2.3426: real time      2.3429


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


 Finite differences progress:
  Degree of freedom:   7/  9
  Displacement:        1/  2
  Total:              13/ 18
      MLFF:  cpu time      0.0007: real time      0.0016
    WAVPRE:  cpu time      0.2921: real time      0.2922
    FEWALD:  cpu time      0.0089: real time      0.0089
    ORTHCH:  cpu time      0.2922: real time      0.2924
     LOOP+:  cpu time     92.4600: real time     92.4980


--------------------------------------- Ionic step       15  -------------------------------------------




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


    POTLOK:  cpu time      0.1086: real time      0.1086
    SETDIJ:  cpu time      2.2027: real time      2.2053
     EDDAV:  cpu time      1.3216: real time      1.3221
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3028: real time      0.3029
    MIXING:  cpu time      0.0670: real time      0.0670
    --------------------------------------------
      LOOP:  cpu time      4.0033: real time      4.0066

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.1083008E-02  (-0.2470099E-01)
 number of electron     133.0000013 magnetization       1.1229792
 augmentation part       38.4850566 magnetization       0.5789508

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010213 electrons x Angstroem
 Tr[quadrupol]      -643.310511

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.235254 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34851E-01    rms(broyden)= 0.34836E-01
  rms(prec ) = 0.37542E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80487055
  Ewald energy   TEWEN  =     28522.04035415
  -Hartree energ DENC   =    -38437.28658643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72293031
  PAW double counting   =     11450.38934800   -11145.85258741
  entropy T*S    EENTRO =        -0.02406844
  eigenvalues    EBANDS =      -485.10568568
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73546560 eV

  energy without entropy =      -84.71139716  energy(sigma->0) =      -84.72343138


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




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


    POTLOK:  cpu time      0.0900: real time      0.0901
    SETDIJ:  cpu time      2.2324: real time      2.2349
     EDDAV:  cpu time      1.3676: real time      1.3680
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2787: real time      0.2788
    MIXING:  cpu time      0.0682: real time      0.0682
    --------------------------------------------
      LOOP:  cpu time      4.0375: real time      4.0405

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.3924957E-03  (-0.8909579E-03)
 number of electron     133.0000013 magnetization       1.1237852
 augmentation part       38.4910220 magnetization       0.5754544

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.003199 electrons x Angstroem
 Tr[quadrupol]      -643.276560

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000002 eV
 added-field ion interaction          0.073683 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25864E-01    rms(broyden)= 0.25836E-01
  rms(prec ) = 0.32929E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6247
  0.6247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.64331528
  Ewald energy   TEWEN  =     28522.04035415
  -Hartree energ DENC   =    -38437.16665050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.76436444
  PAW double counting   =     11452.99870911   -11148.48152865
  entropy T*S    EENTRO =        -0.02411144
  eigenvalues    EBANDS =      -485.08548484
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73507310 eV

  energy without entropy =      -84.71096166  energy(sigma->0) =      -84.72301738


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




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


    POTLOK:  cpu time      0.1017: real time      0.1018
    SETDIJ:  cpu time      2.2085: real time      2.2090
     EDDAV:  cpu time      1.3167: real time      1.3173
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2861: real time      0.2866
    MIXING:  cpu time      0.0691: real time      0.0691
    --------------------------------------------
      LOOP:  cpu time      3.9829: real time      3.9846

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.1245758E-02  (-0.1526962E-02)
 number of electron     133.0000013 magnetization       1.1238507
 augmentation part       38.4870370 magnetization       0.5828991

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.018166 electrons x Angstroem
 Tr[quadrupol]      -643.304749

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000055 eV
 added-field ion interaction          0.418452 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35164E-01    rms(broyden)= 0.35158E-01
  rms(prec ) = 0.51068E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5058
  0.7898  0.2218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.98803124
  Ewald energy   TEWEN  =     28522.04035415
  -Hartree energ DENC   =    -38437.46495904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75420769
  PAW double counting   =     11454.51433892   -11149.98929164
  entropy T*S    EENTRO =        -0.02459675
  eigenvalues    EBANDS =      -485.13036279
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73631886 eV

  energy without entropy =      -84.71172211  energy(sigma->0) =      -84.72402049


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1020: real time      0.1020
    SETDIJ:  cpu time      2.2075: real time      2.2081
     EDDAV:  cpu time      1.3097: real time      1.3101
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2818: real time      0.2819
    MIXING:  cpu time      0.0699: real time      0.0700
    --------------------------------------------
      LOOP:  cpu time      3.9716: real time      3.9727

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.2037891E-02  (-0.9744628E-03)
 number of electron     133.0000013 magnetization       1.1232470
 augmentation part       38.4853596 magnetization       0.5836183

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008020 electrons x Angstroem
 Tr[quadrupol]      -643.305398

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.184753 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15697E-01    rms(broyden)= 0.15696E-01
  rms(prec ) = 0.17378E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5354
  1.0428  0.3757  0.1877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75437553
  Ewald energy   TEWEN  =     28522.04035415
  -Hartree energ DENC   =    -38437.72203548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75513789
  PAW double counting   =     11455.31917236   -11150.79390814
  entropy T*S    EENTRO =        -0.02380976
  eigenvalues    EBANDS =      -484.63952686
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73428097 eV

  energy without entropy =      -84.71047121  energy(sigma->0) =      -84.72237609


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




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


    POTLOK:  cpu time      0.1006: real time      0.1007
    SETDIJ:  cpu time      2.1929: real time      2.1963
     EDDAV:  cpu time      1.3186: real time      1.3191
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2737: real time      0.2738
    MIXING:  cpu time      0.0704: real time      0.0704
    --------------------------------------------
      LOOP:  cpu time      3.9570: real time      3.9609

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.9292761E-04  (-0.6062927E-04)
 number of electron     133.0000013 magnetization       1.1238907
 augmentation part       38.4864459 magnetization       0.5751938

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009590 electrons x Angstroem
 Tr[quadrupol]      -643.300026

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.220911 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12719E-01    rms(broyden)= 0.12719E-01
  rms(prec ) = 0.13271E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  1.9888  0.6870  0.2974  0.1857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79052971
  Ewald energy   TEWEN  =     28522.04035415
  -Hartree energ DENC   =    -38437.57909675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75807311
  PAW double counting   =     11456.21575248   -11151.69359940
  entropy T*S    EENTRO =        -0.02437687
  eigenvalues    EBANDS =      -484.81778382
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73418804 eV

  energy without entropy =      -84.70981117  energy(sigma->0) =      -84.72199961


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0978: real time      0.0979
    SETDIJ:  cpu time      2.1995: real time      2.2017
     EDDAV:  cpu time      1.3489: real time      1.3503
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3176: real time      0.3177
    MIXING:  cpu time      0.0709: real time      0.0709
    --------------------------------------------
      LOOP:  cpu time      4.0354: real time      4.0392

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.1519107E-04  (-0.1843290E-04)
 number of electron     133.0000013 magnetization       1.1238660
 augmentation part       38.4863522 magnetization       0.5808172

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009040 electrons x Angstroem
 Tr[quadrupol]      -643.302793

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.208247 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47915E-02    rms(broyden)= 0.47908E-02
  rms(prec ) = 0.52966E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8076
  2.3234  0.7492  0.4514  0.1815  0.3323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77786650
  Ewald energy   TEWEN  =     28522.04035415
  -Hartree energ DENC   =    -38437.68445983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.76058285
  PAW double counting   =     11457.71709470   -11153.19891153
  entropy T*S    EENTRO =        -0.02402443
  eigenvalues    EBANDS =      -484.69863461
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73417285 eV

  energy without entropy =      -84.71014842  energy(sigma->0) =      -84.72216064


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.1622: real time      2.1627
     EDDAV:  cpu time      1.3175: real time      1.3180
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2923: real time      0.2924
    MIXING:  cpu time      0.0847: real time      0.0848
    --------------------------------------------
      LOOP:  cpu time      3.9678: real time      3.9691

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.1224616E-04  (-0.4636163E-05)
 number of electron     133.0000013 magnetization       1.1239547
 augmentation part       38.4858072 magnetization       0.5795759

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009166 electrons x Angstroem
 Tr[quadrupol]      -643.304766

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.211145 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22541E-02    rms(broyden)= 0.22536E-02
  rms(prec ) = 0.25986E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7700
  2.3554  0.7707  0.5879  0.1826  0.4163  0.3070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78076478
  Ewald energy   TEWEN  =     28522.04035415
  -Hartree energ DENC   =    -38437.70773579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75928246
  PAW double counting   =     11458.19542554   -11153.67751441
  entropy T*S    EENTRO =        -0.02414013
  eigenvalues    EBANDS =      -484.67655655
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73416061 eV

  energy without entropy =      -84.71002048  energy(sigma->0) =      -84.72209054


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1323: real time      0.1325
    SETDIJ:  cpu time      2.1809: real time      2.1818
     EDDAV:  cpu time      1.3380: real time      1.3385
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2693: real time      0.2693
    MIXING:  cpu time      0.0866: real time      0.0866
    --------------------------------------------
      LOOP:  cpu time      4.0077: real time      4.0094

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.6891787E-06  (-0.1740590E-05)
 number of electron     133.0000013 magnetization       1.1239916
 augmentation part       38.4858927 magnetization       0.5803939

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009287 electrons x Angstroem
 Tr[quadrupol]      -643.304813

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.213926 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11596E-02    rms(broyden)= 0.11593E-02
  rms(prec ) = 0.13434E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8132
  2.3358  1.2213  0.7663  0.1824  0.4992  0.3043  0.3833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78354516
  Ewald energy   TEWEN  =     28522.04035415
  -Hartree energ DENC   =    -38437.68997283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75860342
  PAW double counting   =     11458.23484637   -11153.71695284
  entropy T*S    EENTRO =        -0.02408780
  eigenvalues    EBANDS =      -484.69645490
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73415992 eV

  energy without entropy =      -84.71007212  energy(sigma->0) =      -84.72211602


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1087: real time      0.1088
    SETDIJ:  cpu time      2.1589: real time      2.1596
     EDDAV:  cpu time      1.3260: real time      1.3265
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2661: real time      0.2662
    MIXING:  cpu time      0.0849: real time      0.0849
    --------------------------------------------
      LOOP:  cpu time      3.9452: real time      3.9465

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.1340341E-05  (-0.5268124E-06)
 number of electron     133.0000013 magnetization       1.1240325
 augmentation part       38.4861112 magnetization       0.5801496

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009455 electrons x Angstroem
 Tr[quadrupol]      -643.304882

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.217799 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46616E-03    rms(broyden)= 0.46611E-03
  rms(prec ) = 0.52081E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8007
  2.3518  1.3830  0.7513  0.1824  0.5299  0.5299  0.3054  0.3720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78741723
  Ewald energy   TEWEN  =     28522.04035415
  -Hartree energ DENC   =    -38437.67259360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75823955
  PAW double counting   =     11458.24841787   -11153.73058709
  entropy T*S    EENTRO =        -0.02412044
  eigenvalues    EBANDS =      -484.71724828
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73416126 eV

  energy without entropy =      -84.71004081  energy(sigma->0) =      -84.72210104


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




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1084: real time      0.1085
    SETDIJ:  cpu time      2.1569: real time      2.1575
     EDDAV:  cpu time      1.3576: real time      1.3580
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2841: real time      0.2843
    MIXING:  cpu time      0.0908: real time      0.0908
    --------------------------------------------
      LOOP:  cpu time      3.9985: real time      3.9998

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.7809431E-06  (-0.8891061E-07)
 number of electron     133.0000013 magnetization       1.1240888
 augmentation part       38.4861560 magnetization       0.5801947

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009460 electrons x Angstroem
 Tr[quadrupol]      -643.305060

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.217926 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35630E-03    rms(broyden)= 0.35628E-03
  rms(prec ) = 0.40134E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8349
  2.4200  1.4803  1.0706  0.7689  0.1824  0.5355  0.3983  0.3041  0.3545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78754487
  Ewald energy   TEWEN  =     28522.04035415
  -Hartree energ DENC   =    -38437.67213122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75825389
  PAW double counting   =     11458.27310406   -11153.75517264
  entropy T*S    EENTRO =        -0.02412106
  eigenvalues    EBANDS =      -484.71795345
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73416204 eV

  energy without entropy =      -84.71004098  energy(sigma->0) =      -84.72210151


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




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1104
    SETDIJ:  cpu time      2.1977: real time      2.1988
     EDDAV:  cpu time      1.2331: real time      1.2335
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2745: real time      0.2747
    MIXING:  cpu time      0.0896: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time      3.9059: real time      3.9075

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.5818874E-06  (-0.3233404E-07)
 number of electron     133.0000013 magnetization       1.1241311
 augmentation part       38.4861324 magnetization       0.5802537

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009458 electrons x Angstroem
 Tr[quadrupol]      -643.305439

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.217865 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15271E-03    rms(broyden)= 0.15270E-03
  rms(prec ) = 0.16611E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8566
  2.4704  1.7499  1.2044  0.7040  0.7040  0.1824  0.5067  0.4020  0.3038  0.3385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78748343
  Ewald energy   TEWEN  =     28522.04035415
  -Hartree energ DENC   =    -38437.67632597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75827504
  PAW double counting   =     11458.30396816   -11153.78585533
  entropy T*S    EENTRO =        -0.02411905
  eigenvalues    EBANDS =      -484.71390239
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73416262 eV

  energy without entropy =      -84.71004357  energy(sigma->0) =      -84.72210310


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




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1119: real time      0.1119
    SETDIJ:  cpu time      2.1967: real time      2.1972
     EDDAV:  cpu time      1.0792: real time      1.0794
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2725: real time      0.2725
    MIXING:  cpu time      0.0933: real time      0.0934
    --------------------------------------------
      LOOP:  cpu time      3.7543: real time      3.7551

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.3775858E-06  (-0.6564713E-08)
 number of electron     133.0000013 magnetization       1.1241865
 augmentation part       38.4861159 magnetization       0.5802517

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009473 electrons x Angstroem
 Tr[quadrupol]      -643.305761

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.218210 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90088E-04    rms(broyden)= 0.90086E-04
  rms(prec ) = 0.10011E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8921
  2.5328  2.1023  1.1793  0.8800  0.8800  0.1824  0.5411  0.4742  0.4027  0.3037
  0.3344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78782897
  Ewald energy   TEWEN  =     28522.04035415
  -Hartree energ DENC   =    -38437.67869462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75825196
  PAW double counting   =     11458.31398853   -11153.79574937
  entropy T*S    EENTRO =        -0.02411866
  eigenvalues    EBANDS =      -484.71198331
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73416300 eV

  energy without entropy =      -84.71004434  energy(sigma->0) =      -84.72210367


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




--------------------------------------- Iteration     15(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1113: real time      0.1114
    SETDIJ:  cpu time      2.2055: real time      2.2060
     EDDAV:  cpu time      1.0581: real time      1.0585
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2742: real time      0.2742
    MIXING:  cpu time      0.0919: real time      0.0919
    --------------------------------------------
      LOOP:  cpu time      3.7416: real time      3.7427

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.3046371E-06  (-0.2829102E-08)
 number of electron     133.0000013 magnetization       1.1242235
 augmentation part       38.4861251 magnetization       0.5803121

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009486 electrons x Angstroem
 Tr[quadrupol]      -643.306060

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.218526 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50853E-04    rms(broyden)= 0.50849E-04
  rms(prec ) = 0.58934E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8994
  2.5683  2.1840  1.1689  1.1689  0.7604  0.7604  0.1824  0.5247  0.4447  0.3038
  0.3888  0.3375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78814480
  Ewald energy   TEWEN  =     28522.04035415
  -Hartree energ DENC   =    -38437.67984370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75823489
  PAW double counting   =     11458.31698930   -11153.79868811
  entropy T*S    EENTRO =        -0.02411829
  eigenvalues    EBANDS =      -484.71119569
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73416330 eV

  energy without entropy =      -84.71004502  energy(sigma->0) =      -84.72210416


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




--------------------------------------- Iteration     15(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1203: real time      0.1204
    SETDIJ:  cpu time      2.2001: real time      2.2007
     EDDAV:  cpu time      1.0643: real time      1.0646
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2916: real time      0.2916
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      3.7737: real time      3.7748

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.2224260E-06  (-0.1272184E-08)
 number of electron     133.0000013 magnetization       1.1242624
 augmentation part       38.4861275 magnetization       0.5803386

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009504 electrons x Angstroem
 Tr[quadrupol]      -643.306310

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.218931 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33619E-04    rms(broyden)= 0.33618E-04
  rms(prec ) = 0.41250E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9036
  2.6325  2.2574  1.3087  1.3087  0.7807  0.7807  0.1824  0.5397  0.4673  0.4673
  0.3038  0.3809  0.3363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78854935
  Ewald energy   TEWEN  =     28522.04035415
  -Hartree energ DENC   =    -38437.68156086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75822678
  PAW double counting   =     11458.31814380   -11153.79983136
  entropy T*S    EENTRO =        -0.02411913
  eigenvalues    EBANDS =      -484.70988561
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73416353 eV

  energy without entropy =      -84.71004439  energy(sigma->0) =      -84.72210396


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




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


    POTLOK:  cpu time      0.1127: real time      0.1128
    SETDIJ:  cpu time      2.2025: real time      2.2029
     EDDAV:  cpu time      1.0471: real time      1.0474
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2711: real time      0.2712
    MIXING:  cpu time      0.0954: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      3.7294: real time      3.7304

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.2331581E-06  (-0.4065458E-09)
 number of electron     133.0000013 magnetization       1.1242978
 augmentation part       38.4861269 magnetization       0.5803640

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009521 electrons x Angstroem
 Tr[quadrupol]      -643.306585

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.219323 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29769E-04    rms(broyden)= 0.29768E-04
  rms(prec ) = 0.41511E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9212
  2.7295  2.3043  1.6692  1.2518  0.8127  0.8127  0.7113  0.1824  0.5191  0.4854
  0.3038  0.3360  0.4024  0.3765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78894145
  Ewald energy   TEWEN  =     28522.04035415
  -Hartree energ DENC   =    -38437.68362973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75821814
  PAW double counting   =     11458.31899777   -11153.80067006
  entropy T*S    EENTRO =        -0.02411939
  eigenvalues    EBANDS =      -484.70821545
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73416376 eV

  energy without entropy =      -84.71004437  energy(sigma->0) =      -84.72210407


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




--------------------------------------- Iteration     15(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1092: real time      0.1093
    SETDIJ:  cpu time      2.2036: real time      2.2041
     EDDAV:  cpu time      1.0550: real time      1.0552
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2710: real time      0.2711
    MIXING:  cpu time      0.1002: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time      3.7396: real time      3.7405

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.2084489E-06  (-0.2209693E-09)
 number of electron     133.0000013 magnetization       1.1243407
 augmentation part       38.4861269 magnetization       0.5804043

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009532 electrons x Angstroem
 Tr[quadrupol]      -643.306839

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.219579 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23880E-04    rms(broyden)= 0.23880E-04
  rms(prec ) = 0.34010E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9519
  2.9289  2.3544  2.0668  1.0739  0.9099  0.9099  0.9194  0.1824  0.5579  0.5046
  0.4812  0.3038  0.3352  0.3827  0.3672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78919790
  Ewald energy   TEWEN  =     28522.04035415
  -Hartree energ DENC   =    -38437.68579168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75821666
  PAW double counting   =     11458.31934020   -11153.80100674
  entropy T*S    EENTRO =        -0.02411931
  eigenvalues    EBANDS =      -484.70631451
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73416397 eV

  energy without entropy =      -84.71004466  energy(sigma->0) =      -84.72210431


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




--------------------------------------- Iteration     15(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1109
    SETDIJ:  cpu time      2.2067: real time      2.2070
     EDDAV:  cpu time      1.0429: real time      1.0431
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2805: real time      0.2806
    MIXING:  cpu time      0.0866: real time      0.0866
    --------------------------------------------
      LOOP:  cpu time      3.7280: real time      3.7289

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.2437446E-06  (-0.1944081E-09)
 number of electron     133.0000013 magnetization       1.1243829
 augmentation part       38.4861270 magnetization       0.5804380

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009542 electrons x Angstroem
 Tr[quadrupol]      -643.307159

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.219814 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13569E-04    rms(broyden)= 0.13568E-04
  rms(prec ) = 0.17883E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9949
  3.3222  2.4585  2.1601  1.2337  1.2337  0.8390  0.8390  0.7506  0.1824  0.5583
  0.5151  0.4433  0.3038  0.3884  0.3357  0.3541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78943226
  Ewald energy   TEWEN  =     28522.04035415
  -Hartree energ DENC   =    -38437.68870284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75822061
  PAW double counting   =     11458.31960910   -11153.80127574
  entropy T*S    EENTRO =        -0.02411908
  eigenvalues    EBANDS =      -484.70364203
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73416421 eV

  energy without entropy =      -84.71004513  energy(sigma->0) =      -84.72210467


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




--------------------------------------- Iteration     15(  18)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1108
    SETDIJ:  cpu time      2.2032: real time      2.2036
     EDDAV:  cpu time      1.0552: real time      1.0555
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2797: real time      0.2797
    MIXING:  cpu time      0.0885: real time      0.0885
    --------------------------------------------
      LOOP:  cpu time      3.7380: real time      3.7387

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.2279994E-06  (-0.1293977E-09)
 number of electron     133.0000013 magnetization       1.1244264
 augmentation part       38.4861260 magnetization       0.5804775

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009552 electrons x Angstroem
 Tr[quadrupol]      -643.307490

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.220033 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87995E-05    rms(broyden)= 0.87987E-05
  rms(prec ) = 0.10925E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0767
  4.1892  2.5911  2.1589  1.8352  1.1922  0.9043  0.9043  0.8401  0.1824  0.5877
  0.5877  0.5065  0.4436  0.3038  0.3893  0.3357  0.3525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78965141
  Ewald energy   TEWEN  =     28522.04035415
  -Hartree energ DENC   =    -38437.69189522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75822414
  PAW double counting   =     11458.31986576   -11153.80153480
  entropy T*S    EENTRO =        -0.02411905
  eigenvalues    EBANDS =      -484.70067019
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73416444 eV

  energy without entropy =      -84.71004539  energy(sigma->0) =      -84.72210491


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




--------------------------------------- Iteration     15(  19)  ---------------------------------------


    POTLOK:  cpu time      0.1098: real time      0.1099
    SETDIJ:  cpu time      2.1984: real time      2.1996
     EDDAV:  cpu time      1.0480: real time      1.0483
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.2743: real time      0.2744
    MIXING:  cpu time      0.0901: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time      3.7213: real time      3.7229

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.2030429E-06  (-0.6769638E-10)
 number of electron     133.0000013 magnetization       1.1244470
 augmentation part       38.4861262 magnetization       0.5804908

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009561 electrons x Angstroem
 Tr[quadrupol]      -643.307842

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.220236 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59270E-05    rms(broyden)= 0.59268E-05
  rms(prec ) = 0.76240E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1191
  4.9228  2.6830  2.2357  1.9743  1.1319  0.9800  0.9800  0.7757  0.7757  0.1824
  0.6094  0.5541  0.5181  0.4394  0.3038  0.3892  0.3357  0.3524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78985427
  Ewald energy   TEWEN  =     28522.04035415
  -Hartree energ DENC   =    -38437.69525920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75822672
  PAW double counting   =     11458.31988089   -11153.80155371
  entropy T*S    EENTRO =        -0.02411908
  eigenvalues    EBANDS =      -484.69750803
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73416464 eV

  energy without entropy =      -84.71004556  energy(sigma->0) =      -84.72210510


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




--------------------------------------- Iteration     15(  20)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1106
    SETDIJ:  cpu time      2.1992: real time      2.1997
     EDDAV:  cpu time      1.0488: real time      1.0491
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.3592: real time      3.3601

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.8034840E-07  (-0.2125802E-10)
 number of electron     133.0000013 magnetization       1.1244470
 augmentation part       38.4861262 magnetization       0.5804908

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009563 electrons x Angstroem
 Tr[quadrupol]      -643.308015

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.220297 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78991578
  Ewald energy   TEWEN  =     28522.04035415
  -Hartree energ DENC   =    -38437.69693085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.75822794
  PAW double counting   =     11458.31970316   -11153.80137731
  entropy T*S    EENTRO =        -0.02411904
  eigenvalues    EBANDS =      -484.69589790
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73416472 eV

  energy without entropy =      -84.71004568  energy(sigma->0) =      -84.72210520


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.5515       2 -73.5697       3 -73.5687       4 -73.5813       5 -73.9426
       6 -73.7804       7 -73.9308       8 -73.9452       9 -74.4357      10 -73.4712
      11 -73.5036      12 -73.4456      13 -76.5443      14 -76.9634      15 -40.0031
 
 
 
 E-fermi :   0.2389     XC(G=0):  -5.8555     alpha+bet : -5.8266

 val. band max:        0.2173633703   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2390042764   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216409062
 Fermi energy:         0.2389120010

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.0310      1.00000
      2     -16.3017      1.00000
      3      -9.0149      1.00000
      4      -8.2234      1.00000
      5      -7.3814      1.00000
      6      -6.8967      1.00000
      7      -6.4432      1.00000
      8      -6.4031      1.00000
      9      -6.3950      1.00000
     10      -6.2394      1.00000
     11      -6.1736      1.00000
     12      -6.1697      1.00000
     13      -6.0327      1.00000
     14      -5.7667      1.00000
     15      -5.7398      1.00000
     16      -5.7183      1.00000
     17      -5.6717      1.00000
     18      -5.5547      1.00000
     19      -5.5215      1.00000
     20      -5.3675      1.00000
     21      -4.2185      1.00000
     22      -3.9970      1.00000
     23      -3.9651      1.00000
     24      -3.7954      1.00000
     25      -3.7793      1.00000
     26      -3.7471      1.00000
     27      -3.5901      1.00000
     28      -3.4595      1.00000
     29      -3.4577      1.00000
     30      -3.1481      1.00000
     31      -3.1371      1.00000
     32      -3.0301      1.00000
     33      -3.0253      1.00000
     34      -2.9479      1.00000
     35      -2.7269      1.00000
     36      -2.7042      1.00000
     37      -2.6626      1.00000
     38      -2.5132      1.00000
     39      -2.2197      1.00000
     40      -2.0910      1.00000
     41      -1.9849      1.00000
     42      -1.4941      1.00000
     43      -1.3407      1.00000
     44      -1.2508      1.00000
     45      -1.2482      1.00000
     46      -1.2072      1.00000
     47      -1.2009      1.00000
     48      -1.1693      1.00000
     49      -1.0073      1.00000
     50      -0.8518      1.00000
     51      -0.6130      1.00000
     52      -0.5385      1.00000
     53      -0.3885      1.00000
     54      -0.2025      1.00000
     55      -0.1760      1.00000
     56      -0.0917      1.00000
     57      -0.0273      1.00000
     58      -0.0214      1.00000
     59       0.0425      1.00000
     60       0.0760      1.00000
     61       0.2174      0.72890
     62       0.2390      0.49896
     63       0.2488      0.39013
     64       0.4154      0.00000
     65       0.4242      0.00000
     66       0.5033      0.00000
     67       0.5639      0.00000
     68       0.5660      0.00000
     69       0.5686      0.00000
     70       0.6307      0.00000
     71       1.1604      0.00000
     72       1.2398      0.00000
     73       1.3612      0.00000
     74       1.6544      0.00000
     75       2.7446      0.00000
     76       2.8824      0.00000
     77       2.9379      0.00000
     78       2.9690      0.00000
     79       2.9768      0.00000
     80       3.0140      0.00000
     81       4.5663      0.00000
     82       5.4560      0.00000
     83       5.8506      0.00000
     84       5.9849      0.00000
     85       6.0536      0.00000
     86       6.1400      0.00000
     87       6.2356      0.00000
     88       6.3012      0.00000
     89       6.4944      0.00000
     90       6.5918      0.00000
     91       6.9958      0.00000
     92       7.0601      0.00000
     93       7.8362      0.00000
     94       7.9976      0.00000
     95       8.6876      0.00000
     96       9.3861      0.00000
     97       9.6680      0.00000
     98      10.0052      0.00000
     99      10.1009      0.00000
    100      10.5316      0.00000
    101      10.7870      0.00000
    102      10.9076      0.00000
    103      11.0364      0.00000
    104      11.2429      0.00000
    105      11.3059      0.00000
    106      11.3151      0.00000
    107      11.3812      0.00000
    108      11.6962      0.00000
    109      11.8087      0.00000
    110      11.9739      0.00000
    111      12.1634      0.00000
    112      12.2233      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.0301      1.00000
      2     -16.3044      1.00000
      3      -8.2488      1.00000
      4      -7.1892      1.00000
      5      -7.1381      1.00000
      6      -6.2350      1.00000
      7      -5.9140      1.00000
      8      -5.8111      1.00000
      9      -5.6663      1.00000
     10      -5.5325      1.00000
     11      -5.4478      1.00000
     12      -5.3319      1.00000
     13      -5.2969      1.00000
     14      -5.1558      1.00000
     15      -5.1013      1.00000
     16      -4.8539      1.00000
     17      -4.8309      1.00000
     18      -4.6116      1.00000
     19      -4.5388      1.00000
     20      -4.4411      1.00000
     21      -4.4128      1.00000
     22      -4.1060      1.00000
     23      -4.0724      1.00000
     24      -4.0099      1.00000
     25      -3.9730      1.00000
     26      -3.8922      1.00000
     27      -3.8433      1.00000
     28      -3.6107      1.00000
     29      -3.5323      1.00000
     30      -3.4138      1.00000
     31      -3.2716      1.00000
     32      -3.2073      1.00000
     33      -3.1700      1.00000
     34      -3.1127      1.00000
     35      -3.0207      1.00000
     36      -2.9409      1.00000
     37      -2.8795      1.00000
     38      -2.8467      1.00000
     39      -2.7799      1.00000
     40      -2.7464      1.00000
     41      -2.7196      1.00000
     42      -2.6146      1.00000
     43      -2.4780      1.00000
     44      -2.4375      1.00000
     45      -2.3629      1.00000
     46      -2.0694      1.00000
     47      -1.9885      1.00000
     48      -1.9760      1.00000
     49      -1.8914      1.00000
     50      -1.7012      1.00000
     51      -1.6715      1.00000
     52      -1.5692      1.00000
     53      -1.5629      1.00000
     54      -1.4588      1.00000
     55      -1.4122      1.00000
     56      -1.2952      1.00000
     57      -1.2754      1.00000
     58      -1.1493      1.00000
     59      -0.9791      1.00000
     60      -0.8408      1.00000
     61      -0.7355      1.00000
     62      -0.6611      1.00000
     63      -0.6012      1.00000
     64      -0.4237      1.00000
     65      -0.3076      1.00000
     66      -0.0425      1.00000
     67      -0.0101      1.00000
     68       0.1328      0.99866
     69       0.2161      0.74106
     70       0.2858      0.09236
     71       0.6701      0.00000
     72       1.6263      0.00000
     73       2.1794      0.00000
     74       2.2446      0.00000
     75       2.2830      0.00000
     76       3.0631      0.00000
     77       3.1470      0.00000
     78       4.4811      0.00000
     79       4.8144      0.00000
     80       4.9804      0.00000
     81       5.0265      0.00000
     82       5.7673      0.00000
     83       6.3024      0.00000
     84       7.0346      0.00000
     85       7.4124      0.00000
     86       7.5569      0.00000
     87       7.6286      0.00000
     88       7.6411      0.00000
     89       7.7199      0.00000
     90       8.1052      0.00000
     91       8.1610      0.00000
     92       8.1800      0.00000
     93       8.3566      0.00000
     94       8.8736      0.00000
     95       9.1078      0.00000
     96       9.5835      0.00000
     97       9.6419      0.00000
     98       9.6804      0.00000
     99       9.7744      0.00000
    100       9.9979      0.00000
    101      10.1066      0.00000
    102      10.1732      0.00000
    103      10.5541      0.00000
    104      10.7584      0.00000
    105      10.9291      0.00000
    106      11.1523      0.00000
    107      11.6184      0.00000
    108      11.6558      0.00000
    109      11.9187      0.00000
    110      12.2391      0.00000
    111      12.4751      0.00000
    112      12.6127      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.0295      1.00000
      2     -16.3104      1.00000
      3      -8.2276      1.00000
      4      -7.1759      1.00000
      5      -7.1355      1.00000
      6      -6.1876      1.00000
      7      -5.9180      1.00000
      8      -5.8592      1.00000
      9      -5.5827      1.00000
     10      -5.4963      1.00000
     11      -5.4404      1.00000
     12      -5.3283      1.00000
     13      -5.3264      1.00000
     14      -5.1660      1.00000
     15      -5.1208      1.00000
     16      -4.8526      1.00000
     17      -4.8319      1.00000
     18      -4.5955      1.00000
     19      -4.5402      1.00000
     20      -4.4492      1.00000
     21      -4.4227      1.00000
     22      -4.1300      1.00000
     23      -4.0506      1.00000
     24      -4.0183      1.00000
     25      -3.9638      1.00000
     26      -3.9410      1.00000
     27      -3.8454      1.00000
     28      -3.6565      1.00000
     29      -3.5305      1.00000
     30      -3.4444      1.00000
     31      -3.2899      1.00000
     32      -3.2179      1.00000
     33      -3.2007      1.00000
     34      -3.1437      1.00000
     35      -3.0307      1.00000
     36      -2.8848      1.00000
     37      -2.8509      1.00000
     38      -2.8019      1.00000
     39      -2.7766      1.00000
     40      -2.7533      1.00000
     41      -2.7284      1.00000
     42      -2.6015      1.00000
     43      -2.5046      1.00000
     44      -2.4272      1.00000
     45      -2.3414      1.00000
     46      -2.0088      1.00000
     47      -1.9880      1.00000
     48      -1.9342      1.00000
     49      -1.8281      1.00000
     50      -1.7737      1.00000
     51      -1.6564      1.00000
     52      -1.5715      1.00000
     53      -1.5509      1.00000
     54      -1.4682      1.00000
     55      -1.4452      1.00000
     56      -1.3955      1.00000
     57      -1.2875      1.00000
     58      -1.1543      1.00000
     59      -1.1151      1.00000
     60      -0.7210      1.00000
     61      -0.7079      1.00000
     62      -0.6566      1.00000
     63      -0.6037      1.00000
     64      -0.4679      1.00000
     65      -0.2920      1.00000
     66      -0.0566      1.00000
     67       0.0033      1.00000
     68       0.1103      0.99986
     69       0.1901      0.91634
     70       0.3070      0.02703
     71       0.6411      0.00000
     72       1.6582      0.00000
     73       2.2178      0.00000
     74       2.2656      0.00000
     75       2.2947      0.00000
     76       3.1049      0.00000
     77       3.1458      0.00000
     78       4.2832      0.00000
     79       4.7658      0.00000
     80       4.9148      0.00000
     81       5.0819      0.00000
     82       5.8039      0.00000
     83       6.4228      0.00000
     84       6.8556      0.00000
     85       7.4288      0.00000
     86       7.5885      0.00000
     87       7.6448      0.00000
     88       7.6855      0.00000
     89       7.7020      0.00000
     90       7.9770      0.00000
     91       8.1372      0.00000
     92       8.2022      0.00000
     93       8.4823      0.00000
     94       8.8153      0.00000
     95       9.1842      0.00000
     96       9.5368      0.00000
     97       9.6272      0.00000
     98       9.6730      0.00000
     99       9.7645      0.00000
    100       9.9810      0.00000
    101      10.0817      0.00000
    102      10.3333      0.00000
    103      10.5448      0.00000
    104      10.7746      0.00000
    105      11.0019      0.00000
    106      11.2772      0.00000
    107      11.4956      0.00000
    108      11.7875      0.00000
    109      11.9403      0.00000
    110      12.2759      0.00000
    111      12.5621      0.00000
    112      12.6506      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.0299      1.00000
      2     -16.3069      1.00000
      3      -8.2426      1.00000
      4      -7.1709      1.00000
      5      -7.1424      1.00000
      6      -6.1996      1.00000
      7      -5.8995      1.00000
      8      -5.8673      1.00000
      9      -5.6404      1.00000
     10      -5.5093      1.00000
     11      -5.4217      1.00000
     12      -5.3273      1.00000
     13      -5.2951      1.00000
     14      -5.1429      1.00000
     15      -5.1050      1.00000
     16      -4.8532      1.00000
     17      -4.8300      1.00000
     18      -4.6177      1.00000
     19      -4.5485      1.00000
     20      -4.4532      1.00000
     21      -4.4150      1.00000
     22      -4.0999      1.00000
     23      -4.0759      1.00000
     24      -4.0126      1.00000
     25      -3.9692      1.00000
     26      -3.9211      1.00000
     27      -3.8597      1.00000
     28      -3.6271      1.00000
     29      -3.5432      1.00000
     30      -3.4271      1.00000
     31      -3.2872      1.00000
     32      -3.2129      1.00000
     33      -3.1884      1.00000
     34      -3.1340      1.00000
     35      -3.0224      1.00000
     36      -2.8829      1.00000
     37      -2.8614      1.00000
     38      -2.8423      1.00000
     39      -2.7786      1.00000
     40      -2.7607      1.00000
     41      -2.7337      1.00000
     42      -2.6045      1.00000
     43      -2.4959      1.00000
     44      -2.4353      1.00000
     45      -2.3433      1.00000
     46      -2.0594      1.00000
     47      -1.9873      1.00000
     48      -1.9731      1.00000
     49      -1.8525      1.00000
     50      -1.6960      1.00000
     51      -1.6402      1.00000
     52      -1.5869      1.00000
     53      -1.5618      1.00000
     54      -1.4594      1.00000
     55      -1.4229      1.00000
     56      -1.3945      1.00000
     57      -1.2831      1.00000
     58      -1.1567      1.00000
     59      -1.0930      1.00000
     60      -0.7522      1.00000
     61      -0.7009      1.00000
     62      -0.6433      1.00000
     63      -0.5980      1.00000
     64      -0.4361      1.00000
     65      -0.3346      1.00000
     66      -0.0441      1.00000
     67       0.0081      1.00000
     68       0.1201      0.99961
     69       0.2067      0.81898
     70       0.3021      0.03706
     71       0.6246      0.00000
     72       1.6984      0.00000
     73       2.1749      0.00000
     74       2.2371      0.00000
     75       2.2900      0.00000
     76       3.0880      0.00000
     77       3.1545      0.00000
     78       4.4157      0.00000
     79       4.6887      0.00000
     80       4.9237      0.00000
     81       5.1157      0.00000
     82       5.6699      0.00000
     83       6.3767      0.00000
     84       6.9583      0.00000
     85       7.4888      0.00000
     86       7.5371      0.00000
     87       7.6046      0.00000
     88       7.6562      0.00000
     89       7.7267      0.00000
     90       8.0492      0.00000
     91       8.1628      0.00000
     92       8.1914      0.00000
     93       8.5313      0.00000
     94       8.9137      0.00000
     95       9.1538      0.00000
     96       9.5058      0.00000
     97       9.6407      0.00000
     98       9.7717      0.00000
     99       9.8261      0.00000
    100       9.9934      0.00000
    101      10.0561      0.00000
    102      10.3582      0.00000
    103      10.5267      0.00000
    104      10.8107      0.00000
    105      11.0831      0.00000
    106      11.2953      0.00000
    107      11.5473      0.00000
    108      11.6458      0.00000
    109      11.7548      0.00000
    110      12.2306      0.00000
    111      12.5132      0.00000
    112      12.6101      0.00000
 Fermi energy:         0.2389120010

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.0242      1.00000
      2     -16.2901      1.00000
      3      -8.9997      1.00000
      4      -8.2174      1.00000
      5      -7.3742      1.00000
      6      -6.8512      1.00000
      7      -6.3762      1.00000
      8      -6.3206      1.00000
      9      -6.3081      1.00000
     10      -6.2086      1.00000
     11      -6.1417      1.00000
     12      -6.1367      1.00000
     13      -6.0108      1.00000
     14      -5.7454      1.00000
     15      -5.7211      1.00000
     16      -5.6866      1.00000
     17      -5.6524      1.00000
     18      -5.4978      1.00000
     19      -5.4659      1.00000
     20      -5.3315      1.00000
     21      -4.2009      1.00000
     22      -3.9742      1.00000
     23      -3.9426      1.00000
     24      -3.7322      1.00000
     25      -3.7180      1.00000
     26      -3.6818      1.00000
     27      -3.5038      1.00000
     28      -3.3420      1.00000
     29      -3.3382      1.00000
     30      -3.1011      1.00000
     31      -3.0855      1.00000
     32      -2.9994      1.00000
     33      -2.9975      1.00000
     34      -2.9062      1.00000
     35      -2.6635      1.00000
     36      -2.6346      1.00000
     37      -2.6100      1.00000
     38      -2.4825      1.00000
     39      -2.1905      1.00000
     40      -2.0660      1.00000
     41      -1.9562      1.00000
     42      -1.4591      1.00000
     43      -1.2640      1.00000
     44      -1.2070      1.00000
     45      -1.1799      1.00000
     46      -1.1578      1.00000
     47      -1.1389      1.00000
     48      -1.1253      1.00000
     49      -0.9334      1.00000
     50      -0.8124      1.00000
     51      -0.5791      1.00000
     52      -0.5132      1.00000
     53      -0.3499      1.00000
     54      -0.1339      1.00000
     55      -0.1112      1.00000
     56      -0.0396      1.00000
     57       0.0214      1.00000
     58       0.0271      1.00000
     59       0.1037      0.99993
     60       0.1419      0.99697
     61       0.3658      0.00017
     62       0.3719      0.00008
     63       0.3820      0.00003
     64       0.4568      0.00000
     65       0.4584      0.00000
     66       0.5550      0.00000
     67       0.6039      0.00000
     68       0.6434      0.00000
     69       0.6488      0.00000
     70       0.6573      0.00000
     71       1.1767      0.00000
     72       1.2463      0.00000
     73       1.3699      0.00000
     74       1.6700      0.00000
     75       2.7807      0.00000
     76       2.9272      0.00000
     77       2.9895      0.00000
     78       3.0030      0.00000
     79       3.0087      0.00000
     80       3.0639      0.00000
     81       4.5725      0.00000
     82       5.4646      0.00000
     83       5.8562      0.00000
     84       6.0044      0.00000
     85       6.0827      0.00000
     86       6.1991      0.00000
     87       6.2676      0.00000
     88       6.3273      0.00000
     89       6.5153      0.00000
     90       6.6396      0.00000
     91       7.0392      0.00000
     92       7.1086      0.00000
     93       7.8604      0.00000
     94       8.0134      0.00000
     95       8.7120      0.00000
     96       9.3968      0.00000
     97       9.6805      0.00000
     98      10.0171      0.00000
     99      10.1193      0.00000
    100      10.5416      0.00000
    101      10.8042      0.00000
    102      10.9228      0.00000
    103      11.0483      0.00000
    104      11.2567      0.00000
    105      11.3142      0.00000
    106      11.3214      0.00000
    107      11.3904      0.00000
    108      11.7048      0.00000
    109      11.8158      0.00000
    110      11.9798      0.00000
    111      12.1729      0.00000
    112      12.2292      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.0233      1.00000
      2     -16.2928      1.00000
      3      -8.2433      1.00000
      4      -7.1694      1.00000
      5      -7.1161      1.00000
      6      -6.2244      1.00000
      7      -5.8950      1.00000
      8      -5.7896      1.00000
      9      -5.6418      1.00000
     10      -5.4799      1.00000
     11      -5.3934      1.00000
     12      -5.2873      1.00000
     13      -5.2592      1.00000
     14      -5.1094      1.00000
     15      -5.0575      1.00000
     16      -4.7690      1.00000
     17      -4.7324      1.00000
     18      -4.5531      1.00000
     19      -4.4965      1.00000
     20      -4.4083      1.00000
     21      -4.3754      1.00000
     22      -4.0752      1.00000
     23      -4.0016      1.00000
     24      -3.9463      1.00000
     25      -3.9198      1.00000
     26      -3.8357      1.00000
     27      -3.7798      1.00000
     28      -3.5654      1.00000
     29      -3.4782      1.00000
     30      -3.3842      1.00000
     31      -3.2344      1.00000
     32      -3.1589      1.00000
     33      -3.1434      1.00000
     34      -3.0679      1.00000
     35      -2.9945      1.00000
     36      -2.9009      1.00000
     37      -2.8389      1.00000
     38      -2.8159      1.00000
     39      -2.7425      1.00000
     40      -2.7097      1.00000
     41      -2.6913      1.00000
     42      -2.5667      1.00000
     43      -2.4326      1.00000
     44      -2.3695      1.00000
     45      -2.2840      1.00000
     46      -2.0196      1.00000
     47      -1.8958      1.00000
     48      -1.8699      1.00000
     49      -1.8451      1.00000
     50      -1.6550      1.00000
     51      -1.6376      1.00000
     52      -1.5416      1.00000
     53      -1.5012      1.00000
     54      -1.4233      1.00000
     55      -1.3583      1.00000
     56      -1.2522      1.00000
     57      -1.2353      1.00000
     58      -1.0908      1.00000
     59      -0.9166      1.00000
     60      -0.7923      1.00000
     61      -0.6754      1.00000
     62      -0.6136      1.00000
     63      -0.5183      1.00000
     64      -0.3710      1.00000
     65      -0.2509      1.00000
     66       0.0112      1.00000
     67       0.0483      1.00000
     68       0.2040      0.83813
     69       0.3384      0.00244
     70       0.3767      0.00005
     71       0.7175      0.00000
     72       1.6760      0.00000
     73       2.2320      0.00000
     74       2.3177      0.00000
     75       2.3447      0.00000
     76       3.0850      0.00000
     77       3.1833      0.00000
     78       4.5018      0.00000
     79       4.8363      0.00000
     80       5.0152      0.00000
     81       5.0558      0.00000
     82       5.7974      0.00000
     83       6.3107      0.00000
     84       7.0430      0.00000
     85       7.4196      0.00000
     86       7.5927      0.00000
     87       7.6508      0.00000
     88       7.6579      0.00000
     89       7.7346      0.00000
     90       8.1202      0.00000
     91       8.1770      0.00000
     92       8.1993      0.00000
     93       8.3800      0.00000
     94       8.9016      0.00000
     95       9.1222      0.00000
     96       9.5942      0.00000
     97       9.6573      0.00000
     98       9.6937      0.00000
     99       9.7934      0.00000
    100      10.0090      0.00000
    101      10.1162      0.00000
    102      10.1850      0.00000
    103      10.5638      0.00000
    104      10.7715      0.00000
    105      10.9395      0.00000
    106      11.1619      0.00000
    107      11.6299      0.00000
    108      11.6664      0.00000
    109      11.9303      0.00000
    110      12.2562      0.00000
    111      12.4933      0.00000
    112      12.6245      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.0227      1.00000
      2     -16.2989      1.00000
      3      -8.2221      1.00000
      4      -7.1569      1.00000
      5      -7.1138      1.00000
      6      -6.1765      1.00000
      7      -5.8976      1.00000
      8      -5.8417      1.00000
      9      -5.5542      1.00000
     10      -5.4542      1.00000
     11      -5.3805      1.00000
     12      -5.2933      1.00000
     13      -5.2813      1.00000
     14      -5.1234      1.00000
     15      -5.0754      1.00000
     16      -4.7658      1.00000
     17      -4.7276      1.00000
     18      -4.5413      1.00000
     19      -4.4945      1.00000
     20      -4.4133      1.00000
     21      -4.3846      1.00000
     22      -4.1039      1.00000
     23      -3.9862      1.00000
     24      -3.9485      1.00000
     25      -3.9190      1.00000
     26      -3.8795      1.00000
     27      -3.7785      1.00000
     28      -3.6132      1.00000
     29      -3.4834      1.00000
     30      -3.3978      1.00000
     31      -3.2650      1.00000
     32      -3.1848      1.00000
     33      -3.1505      1.00000
     34      -3.0911      1.00000
     35      -3.0017      1.00000
     36      -2.8422      1.00000
     37      -2.8155      1.00000
     38      -2.7668      1.00000
     39      -2.7422      1.00000
     40      -2.7227      1.00000
     41      -2.6937      1.00000
     42      -2.5589      1.00000
     43      -2.4618      1.00000
     44      -2.3615      1.00000
     45      -2.2660      1.00000
     46      -1.9268      1.00000
     47      -1.8813      1.00000
     48      -1.8555      1.00000
     49      -1.7967      1.00000
     50      -1.7344      1.00000
     51      -1.6029      1.00000
     52      -1.5487      1.00000
     53      -1.4908      1.00000
     54      -1.4285      1.00000
     55      -1.4112      1.00000
     56      -1.3456      1.00000
     57      -1.2386      1.00000
     58      -1.0989      1.00000
     59      -1.0570      1.00000
     60      -0.6642      1.00000
     61      -0.6243      1.00000
     62      -0.6059      1.00000
     63      -0.5558      1.00000
     64      -0.4115      1.00000
     65      -0.2316      1.00000
     66      -0.0093      1.00000
     67       0.0659      1.00000
     68       0.1776      0.95867
     69       0.3115      0.02010
     70       0.3917      0.00001
     71       0.7005      0.00000
     72       1.7083      0.00000
     73       2.2723      0.00000
     74       2.3344      0.00000
     75       2.3524      0.00000
     76       3.1344      0.00000
     77       3.1732      0.00000
     78       4.2978      0.00000
     79       4.7918      0.00000
     80       4.9508      0.00000
     81       5.1127      0.00000
     82       5.8303      0.00000
     83       6.4338      0.00000
     84       6.8637      0.00000
     85       7.4364      0.00000
     86       7.5963      0.00000
     87       7.6821      0.00000
     88       7.7103      0.00000
     89       7.7214      0.00000
     90       7.9900      0.00000
     91       8.1597      0.00000
     92       8.2214      0.00000
     93       8.5051      0.00000
     94       8.8419      0.00000
     95       9.1976      0.00000
     96       9.5479      0.00000
     97       9.6444      0.00000
     98       9.6882      0.00000
     99       9.7813      0.00000
    100       9.9899      0.00000
    101      10.0956      0.00000
    102      10.3414      0.00000
    103      10.5534      0.00000
    104      10.7877      0.00000
    105      11.0117      0.00000
    106      11.2861      0.00000
    107      11.5074      0.00000
    108      11.7998      0.00000
    109      11.9534      0.00000
    110      12.2932      0.00000
    111      12.5745      0.00000
    112      12.6640      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.0231      1.00000
      2     -16.2953      1.00000
      3      -8.2372      1.00000
      4      -7.1507      1.00000
      5      -7.1213      1.00000
      6      -6.1888      1.00000
      7      -5.8833      1.00000
      8      -5.8419      1.00000
      9      -5.6171      1.00000
     10      -5.4550      1.00000
     11      -5.3706      1.00000
     12      -5.2821      1.00000
     13      -5.2586      1.00000
     14      -5.0983      1.00000
     15      -5.0622      1.00000
     16      -4.7672      1.00000
     17      -4.7294      1.00000
     18      -4.5588      1.00000
     19      -4.5076      1.00000
     20      -4.4191      1.00000
     21      -4.3776      1.00000
     22      -4.0703      1.00000
     23      -4.0058      1.00000
     24      -3.9406      1.00000
     25      -3.9286      1.00000
     26      -3.8630      1.00000
     27      -3.7932      1.00000
     28      -3.5862      1.00000
     29      -3.4912      1.00000
     30      -3.3833      1.00000
     31      -3.2586      1.00000
     32      -3.1780      1.00000
     33      -3.1446      1.00000
     34      -3.0813      1.00000
     35      -2.9952      1.00000
     36      -2.8416      1.00000
     37      -2.8268      1.00000
     38      -2.8112      1.00000
     39      -2.7417      1.00000
     40      -2.7259      1.00000
     41      -2.7011      1.00000
     42      -2.5590      1.00000
     43      -2.4524      1.00000
     44      -2.3671      1.00000
     45      -2.2688      1.00000
     46      -2.0057      1.00000
     47      -1.8923      1.00000
     48      -1.8601      1.00000
     49      -1.8189      1.00000
     50      -1.6502      1.00000
     51      -1.5962      1.00000
     52      -1.5360      1.00000
     53      -1.5221      1.00000
     54      -1.4247      1.00000
     55      -1.3684      1.00000
     56      -1.3621      1.00000
     57      -1.2330      1.00000
     58      -1.0995      1.00000
     59      -1.0364      1.00000
     60      -0.6941      1.00000
     61      -0.6392      1.00000
     62      -0.5888      1.00000
     63      -0.5385      1.00000
     64      -0.3745      1.00000
     65      -0.2737      1.00000
     66       0.0064      1.00000
     67       0.0677      1.00000
     68       0.1874      0.92732
     69       0.3255      0.00714
     70       0.3915      0.00001
     71       0.6776      0.00000
     72       1.7491      0.00000
     73       2.2175      0.00000
     74       2.3171      0.00000
     75       2.3505      0.00000
     76       3.1139      0.00000
     77       3.1855      0.00000
     78       4.4340      0.00000
     79       4.7154      0.00000
     80       4.9531      0.00000
     81       5.1427      0.00000
     82       5.7021      0.00000
     83       6.3894      0.00000
     84       6.9666      0.00000
     85       7.4977      0.00000
     86       7.5444      0.00000
     87       7.6402      0.00000
     88       7.6833      0.00000
     89       7.7438      0.00000
     90       8.0621      0.00000
     91       8.1828      0.00000
     92       8.2140      0.00000
     93       8.5548      0.00000
     94       8.9408      0.00000
     95       9.1624      0.00000
     96       9.5214      0.00000
     97       9.6596      0.00000
     98       9.7860      0.00000
     99       9.8394      0.00000
    100      10.0098      0.00000
    101      10.0647      0.00000
    102      10.3645      0.00000
    103      10.5359      0.00000
    104      10.8235      0.00000
    105      11.0936      0.00000
    106      11.3048      0.00000
    107      11.5565      0.00000
    108      11.6574      0.00000
    109      11.7667      0.00000
    110      12.2484      0.00000
    111      12.5299      0.00000
    112      12.6234      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
 -6.623   0.004  -0.002  -0.007  -0.001  -6.722   0.003  -0.002
  0.004  -6.445   0.003  -0.004  -0.012   0.003  -6.549   0.003
 -0.002   0.003  -6.430   0.005  -0.002  -0.002   0.003  -6.535
 -0.007  -0.004   0.005  -6.447   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.622  -0.001  -0.012  -0.002
 -6.722   0.003  -0.002  -0.007  -0.001  -6.805   0.003  -0.002
  0.003  -6.549   0.003  -0.003  -0.012   0.003  -6.637   0.003
 -0.002   0.003  -6.535   0.005  -0.002  -0.002   0.003  -6.623
 -0.007  -0.003   0.005  -6.551   0.004  -0.006  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.721  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.003  -0.086
 -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   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.604   0.004   0.003  -0.006   0.001  -6.704   0.004   0.003
  0.004  -6.430   0.004  -0.001  -0.011   0.004  -6.535   0.003
  0.003   0.004  -6.408   0.005   0.001   0.003   0.003  -6.513
 -0.006  -0.001   0.005  -6.430   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.605   0.001  -0.011   0.001
 -6.704   0.004   0.003  -0.006   0.001  -6.787   0.004   0.003
  0.004  -6.535   0.003  -0.001  -0.011   0.004  -6.623   0.003
  0.003   0.003  -6.513   0.005   0.001   0.003   0.003  -6.602
 -0.006  -0.001   0.005  -6.534   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.705   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.058
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -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   0.006   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
  2.541   0.008  -0.044  -0.187  -0.004  -1.707  -0.005   0.029   0.010   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.615   0.078  -0.072  -0.202  -0.004  -2.680  -0.050   0.049   0.033   0.030  -0.011  -0.278  -0.006  -0.001   0.021
 -0.044   0.078   4.489   0.112  -0.027   0.031  -0.051  -2.937  -0.073   0.018   1.051  -0.175  -0.002  -0.376  -0.002   0.000
 -0.187  -0.072   0.112   4.569   0.004   0.025   0.049  -0.071  -2.650  -0.001   0.040  -0.018  -0.001  -0.005  -0.279  -0.000
 -0.004  -0.202  -0.027   0.004   2.546   0.003   0.021   0.017  -0.003  -1.710  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.707  -0.004   0.031   0.025   0.003   2.464   0.002  -0.021   0.105  -0.002   0.002   0.001  -0.000  -0.002   0.055  -0.000
 -0.005  -2.680  -0.051   0.049   0.021   0.002   2.631   0.033  -0.034   0.099  -0.016   0.004   0.265   0.004   0.001  -0.019
  0.029  -0.050  -2.937  -0.071   0.017  -0.021   0.033   3.166   0.047  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.010   0.049  -0.073  -2.650  -0.003   0.105  -0.034   0.047   2.610   0.000  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.033   0.018  -0.001  -1.710  -0.002   0.099  -0.012   0.000   2.466   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.030   1.051   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.000   0.265   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.279   0.001   0.055   0.001   0.001   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   0.000  -0.000   0.003  -0.000  -0.019  -0.000   0.000  -0.003   0.000  -0.000  -0.014  -0.000   0.000   0.001
 -0.000   0.000   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.023   0.140   0.026   0.059  -0.116  -0.014  -0.086  -0.015  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.023   0.067   0.012   0.032   0.014  -0.015  -0.037  -0.007  -0.020  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.140   0.012   0.191   0.005   0.090  -0.094  -0.007  -0.111  -0.003  -0.060   0.021  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.032   0.005   0.087   0.008  -0.017  -0.020  -0.003  -0.050  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.059   0.014   0.090   0.008   0.119  -0.040  -0.008  -0.055  -0.005  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.015  -0.094  -0.017  -0.040   0.067   0.009   0.056   0.009   0.027  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.014  -0.037  -0.007  -0.020  -0.008   0.009   0.016   0.004   0.013   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.086  -0.007  -0.111  -0.003  -0.055   0.056   0.004   0.059   0.002   0.036  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.020  -0.003  -0.050  -0.005   0.009   0.013   0.002   0.024   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.060  -0.005  -0.072   0.027   0.005   0.036   0.003   0.038  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.021  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   0.001  -0.003   0.002   0.000   0.003  -0.001   0.002  -0.001   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)        -0.148        -0.078
    CHARGE:  cpu time      0.4082: real time      0.4084
    FORLOC:  cpu time      0.0143: real time      0.0143
    FORNL :  cpu time      1.9403: real time      1.9407
    STRESS:  cpu time      3.1988: real time      3.1996
    FORCOR:  cpu time      0.0466: real time      0.0466
    FORHAR:  cpu time      0.0091: real time      0.0091
    MIXING:  cpu time      0.1053: real time      0.1053
    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   289.56963   289.56963   289.56963
  Ewald   35309.79384 35301.90263-42089.67157   128.35243   103.31916   101.00586
  Hartree 37499.63730 37517.21312-36579.14865    77.22616    53.52362    48.15873
  E(xc)    -592.13008  -592.26567  -598.22633     0.17846     0.20690     0.21781
  Local  -75127.28147-75144.81974 76224.56537  -192.27391  -145.22840  -136.32765
  n-local    -3.59773    -2.22794    -3.93383     4.01998     1.36726     1.36415
  augment   629.35736   629.15997   672.98818    -2.49738    -1.14099    -1.53338
  Kinetic  1975.73987  1981.91731  2093.82087   -15.54278   -11.94347   -12.92200
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.91127   -19.55069     9.96368    -0.53703     0.10407    -0.03648
  in kB     -55.46067   -57.33588    29.22028    -1.57493     0.30520    -0.10698
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB


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

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.125E+00 0.353E-01 0.192E+04   -.140E+00 -.469E-01 -.192E+04   0.960E-02 0.615E-02 -.120E+01   -.480E-05 -.130E-05 0.383E-04
   -.664E-01 0.819E-01 0.192E+04   0.138E+00 -.883E-01 -.192E+04   -.566E-01 0.462E-02 -.110E+01   0.487E-05 -.244E-05 0.412E-04
   0.765E-01 -.110E+00 0.192E+04   -.372E-01 0.148E+00 -.192E+04   -.180E-01 -.310E-01 -.127E+01   -.111E-05 0.478E-05 0.399E-04
   -.717E-02 0.329E-02 0.192E+04   0.343E-01 -.129E-01 -.192E+04   -.384E-01 0.141E-02 -.207E+01   0.824E-06 -.871E-06 0.441E-04
   0.488E+00 0.244E+01 0.216E+03   -.496E+00 -.275E+01 -.215E+03   0.214E-01 0.268E+00 0.100E+01   0.202E-04 0.365E-05 0.134E-03
   0.472E+00 -.934E+00 0.216E+03   -.426E+00 0.908E+00 -.216E+03   -.594E-01 0.511E-01 0.105E+01   -.198E-04 0.321E-05 0.135E-03
   -.256E+01 -.726E+00 0.214E+03   0.286E+01 0.939E+00 -.214E+03   -.258E+00 -.242E+00 0.100E+01   -.459E-06 -.151E-04 0.147E-03
   0.339E+01 -.748E+00 0.216E+03   -.360E+01 0.883E+00 -.215E+03   0.153E+00 -.109E+00 0.999E+00   0.396E-06 0.810E-05 0.120E-03
   0.154E+02 0.127E+02 -.133E+04   -.154E+02 -.126E+02 0.134E+04   -.253E-01 -.588E-01 -.109E+01   0.160E-05 0.356E-05 0.131E-03
   -.131E+02 0.446E+01 -.145E+04   0.131E+02 -.454E+01 0.145E+04   0.759E-01 0.815E-01 0.360E+00   0.295E-06 -.274E-05 0.127E-03
   -.785E+01 -.175E+02 -.145E+04   0.779E+01 0.176E+02 0.145E+04   0.602E-01 -.172E+00 0.116E+01   -.361E-05 -.810E-06 0.135E-03
   0.582E+01 -.703E+00 -.146E+04   -.578E+01 0.714E+00 0.146E+04   -.429E-01 -.637E-02 0.772E+00   0.308E-05 0.282E-06 0.122E-03
   0.123E+03 0.147E+03 -.127E+04   -.147E+03 -.175E+03 0.128E+04   0.238E+02 0.284E+02 -.659E+01   -.270E-04 0.267E-04 0.673E-04
   -.701E+02 -.163E+03 -.135E+04   0.518E+02 0.205E+03 0.136E+04   0.178E+02 -.417E+02 -.155E+02   -.392E-04 -.354E-05 0.255E-04
   -.886E+02 0.275E+02 -.218E+03   0.969E+02 -.313E+02 0.218E+03   -.776E+01 0.351E+01 -.295E+00   0.587E-08 0.805E-06 0.809E-05
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.101E+02 0.228E+02   -.142E-13 -.213E-13 0.222E-11   0.336E+02 -.101E+02 -.228E+02   -.647E-04 0.243E-04 0.132E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.005176     -0.005449     -1.022382
      4.15779      0.80017      8.00000         0.015427     -0.001717     -0.937757
      2.77186      3.20067      8.00000         0.021422      0.007107     -1.057995
      5.54372      3.20067      8.00000        -0.011192     -0.008199     -1.481680
      5.54372      1.60033     10.26321         0.013604     -0.039695      1.197895
      2.77186      1.60033     10.26321        -0.012785      0.025044      1.007935
      6.92965      4.00083     10.26321         0.042962     -0.029156      1.179290
      4.15779      4.00083     10.26321        -0.057768      0.025687      1.116819
      5.49663      0.00501     12.75446         0.000688      0.004903     -0.002030
      5.49948      4.80010     12.66157        -0.000183      0.002909     -0.003219
      6.88143      2.40146     12.67682        -0.001066      0.004733     -0.000105
      4.11424      2.40399     12.66516        -0.001537      0.004584      0.000305
      8.24364      4.71278     14.77660        -0.033601     -0.008268     -0.014037
      0.71539      0.92010     15.39450        -0.526912      0.251490     -0.015813
      1.59667      0.50627     15.41902         0.556118     -0.233973      0.032773
 -----------------------------------------------------------------------------------
    total drift:                               -0.000761      0.000398     -0.000459


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73416472 eV

  energy  without entropy=      -84.71004568  energy(sigma->0) =      -84.72210520
 d Force =-0.7335578E-03[-0.167E-01, 0.152E-01]  d Energy =-0.2179616E-03-0.516E-03
 d Force =-0.2836716E+01[-0.291E+01,-0.277E+01]  d Ewald  =-0.2836059E+01-0.657E-03
 


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


    POTLOK:  cpu time      2.3199: real time      2.3222


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


 Finite differences progress:
  Degree of freedom:   7/  9
  Displacement:        2/  2
  Total:              14/ 18
      MLFF:  cpu time      0.0007: real time      0.0017
    WAVPRE:  cpu time      0.3189: real time      0.3191
    FEWALD:  cpu time      0.0088: real time      0.0088
    ORTHCH:  cpu time      0.3250: real time      0.3252
     LOOP+:  cpu time     88.1983: real time     88.2383


--------------------------------------- Ionic step       16  -------------------------------------------




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


    POTLOK:  cpu time      0.1083: real time      0.1084
    SETDIJ:  cpu time      2.1847: real time      2.1864
     EDDAV:  cpu time      1.2952: real time      1.2958
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3755: real time      0.3757
    MIXING:  cpu time      0.0697: real time      0.0697
    --------------------------------------------
      LOOP:  cpu time      4.0341: real time      4.0368

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2732603E-02  (-0.1297684E-01)
 number of electron     133.0000014 magnetization       1.1244241
 augmentation part       38.4847398 magnetization       0.5807301

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009564 electrons x Angstroem
 Tr[quadrupol]      -643.345291

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.220303 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14445E-01    rms(broyden)= 0.14431E-01
  rms(prec ) = 0.15123E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78992171
  Ewald energy   TEWEN  =     28521.04708888
  -Hartree energ DENC   =    -38437.08002026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.73691398
  PAW double counting   =     11458.31945421   -11153.80112839
  entropy T*S    EENTRO =        -0.02413228
  eigenvalues    EBANDS =      -484.30095445
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73689724 eV

  energy without entropy =      -84.71276497  energy(sigma->0) =      -84.72483111


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




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


    POTLOK:  cpu time      0.0928: real time      0.0929
    SETDIJ:  cpu time      2.2151: real time      2.2154
     EDDAV:  cpu time      1.3209: real time      1.3215
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2685: real time      0.2685
    MIXING:  cpu time      0.0679: real time      0.0679
    --------------------------------------------
      LOOP:  cpu time      3.9659: real time      3.9669

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.1133147E-03  (-0.1503556E-03)
 number of electron     133.0000014 magnetization       1.1241690
 augmentation part       38.4828117 magnetization       0.5814899

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011492 electrons x Angstroem
 Tr[quadrupol]      -643.353530

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000022 eV
 added-field ion interaction          0.264723 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99327E-02    rms(broyden)= 0.99257E-02
  rms(prec ) = 0.11732E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8198
  0.8198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.83433482
  Ewald energy   TEWEN  =     28521.04708888
  -Hartree energ DENC   =    -38437.06881299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72475666
  PAW double counting   =     11457.58053001   -11153.05730604
  entropy T*S    EENTRO =        -0.02411776
  eigenvalues    EBANDS =      -484.34944350
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73701056 eV

  energy without entropy =      -84.71289279  energy(sigma->0) =      -84.72495168


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




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


    POTLOK:  cpu time      0.0994: real time      0.0994
    SETDIJ:  cpu time      2.2086: real time      2.2093
     EDDAV:  cpu time      1.3147: real time      1.3151
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2734: real time      0.2735
    MIXING:  cpu time      0.0689: real time      0.0689
    --------------------------------------------
      LOOP:  cpu time      3.9657: real time      3.9669

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.2783436E-03  (-0.1954358E-03)
 number of electron     133.0000014 magnetization       1.1242230
 augmentation part       38.4845443 magnetization       0.5784278

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005956 electrons x Angstroem
 Tr[quadrupol]      -643.342337

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.137200 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14089E-01    rms(broyden)= 0.14086E-01
  rms(prec ) = 0.20388E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7304
  1.2199  0.2410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.70682750
  Ewald energy   TEWEN  =     28521.04708888
  -Hartree energ DENC   =    -38436.93688365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72860851
  PAW double counting   =     11456.98075838   -11152.46064274
  entropy T*S    EENTRO =        -0.02397352
  eigenvalues    EBANDS =      -484.35503163
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73728890 eV

  energy without entropy =      -84.71331539  energy(sigma->0) =      -84.72530214


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0991: real time      0.0991
    SETDIJ:  cpu time      2.2103: real time      2.2117
     EDDAV:  cpu time      1.3220: real time      1.3247
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3038: real time      0.3039
    MIXING:  cpu time      0.0704: real time      0.0704
    --------------------------------------------
      LOOP:  cpu time      4.0062: real time      4.0106

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.2904705E-03  (-0.1885639E-03)
 number of electron     133.0000014 magnetization       1.1245306
 augmentation part       38.4852701 magnetization       0.5790460

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010453 electrons x Angstroem
 Tr[quadrupol]      -643.341596

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.240794 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79967E-02    rms(broyden)= 0.79963E-02
  rms(prec ) = 0.93952E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7401
  1.6681  0.3649  0.1875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81040923
  Ewald energy   TEWEN  =     28521.04708888
  -Hartree energ DENC   =    -38436.80969186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72803425
  PAW double counting   =     11456.60125520   -11152.08134599
  entropy T*S    EENTRO =        -0.02428280
  eigenvalues    EBANDS =      -484.58442469
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73699843 eV

  energy without entropy =      -84.71271563  energy(sigma->0) =      -84.72485703


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




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


    POTLOK:  cpu time      0.1022: real time      0.1023
    SETDIJ:  cpu time      2.2451: real time      2.2484
     EDDAV:  cpu time      1.3493: real time      1.3501
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3010: real time      0.3012
    MIXING:  cpu time      0.0824: real time      0.0824
    --------------------------------------------
      LOOP:  cpu time      4.0805: real time      4.0850

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.2402394E-04  (-0.2023284E-04)
 number of electron     133.0000014 magnetization       1.1242973
 augmentation part       38.4845279 magnetization       0.5828103

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009369 electrons x Angstroem
 Tr[quadrupol]      -643.344123

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.215822 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56717E-02    rms(broyden)= 0.56715E-02
  rms(prec ) = 0.59255E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8574
  2.3010  0.6424  0.2987  0.1873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78544136
  Ewald energy   TEWEN  =     28521.04708888
  -Hartree energ DENC   =    -38436.88057624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72628632
  PAW double counting   =     11456.28306445   -11151.76153747
  entropy T*S    EENTRO =        -0.02400333
  eigenvalues    EBANDS =      -484.48869774
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73697441 eV

  energy without entropy =      -84.71297108  energy(sigma->0) =      -84.72497275


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1132: real time      0.1133
    SETDIJ:  cpu time      2.2108: real time      2.2115
     EDDAV:  cpu time      1.3034: real time      1.3039
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2693: real time      0.2693
    MIXING:  cpu time      0.0718: real time      0.0718
    --------------------------------------------
      LOOP:  cpu time      3.9691: real time      3.9704

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.1222012E-05  (-0.3064845E-05)
 number of electron     133.0000014 magnetization       1.1243249
 augmentation part       38.4844690 magnetization       0.5802119

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009552 electrons x Angstroem
 Tr[quadrupol]      -643.343077

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.220041 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14971E-02    rms(broyden)= 0.14967E-02
  rms(prec ) = 0.16362E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8143
  2.3809  0.7350  0.1834  0.4328  0.3395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78965950
  Ewald energy   TEWEN  =     28521.04708888
  -Hartree energ DENC   =    -38436.84303340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72538501
  PAW double counting   =     11456.02251078   -11151.49985999
  entropy T*S    EENTRO =        -0.02415189
  eigenvalues    EBANDS =      -484.53053387
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73697563 eV

  energy without entropy =      -84.71282374  energy(sigma->0) =      -84.72489969


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




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0996: real time      0.0997
    SETDIJ:  cpu time      2.2013: real time      2.2020
     EDDAV:  cpu time      1.3290: real time      1.3296
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2716: real time      0.2717
    MIXING:  cpu time      0.0878: real time      0.0878
    --------------------------------------------
      LOOP:  cpu time      3.9899: real time      3.9915

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.5074980E-07  (-0.5581975E-06)
 number of electron     133.0000014 magnetization       1.1242911
 augmentation part       38.4845868 magnetization       0.5806793

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009493 electrons x Angstroem
 Tr[quadrupol]      -643.342485

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.218670 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87866E-03    rms(broyden)= 0.87858E-03
  rms(prec ) = 0.94942E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8003
  2.3931  0.9399  0.5692  0.1844  0.3100  0.4052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78828867
  Ewald energy   TEWEN  =     28521.04708888
  -Hartree energ DENC   =    -38436.83973697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72584393
  PAW double counting   =     11455.97017530   -11151.44758482
  entropy T*S    EENTRO =        -0.02410702
  eigenvalues    EBANDS =      -484.53290302
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73697568 eV

  energy without entropy =      -84.71286866  energy(sigma->0) =      -84.72492217


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




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1114: real time      0.1114
    SETDIJ:  cpu time      2.1993: real time      2.2021
     EDDAV:  cpu time      1.3798: real time      1.3806
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2888: real time      0.2890
    MIXING:  cpu time      0.0884: real time      0.0884
    --------------------------------------------
      LOOP:  cpu time      4.0684: real time      4.0722

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.4628164E-06  (-0.2064124E-06)
 number of electron     133.0000014 magnetization       1.1242754
 augmentation part       38.4845450 magnetization       0.5803422

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009451 electrons x Angstroem
 Tr[quadrupol]      -643.342348

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.217706 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47496E-03    rms(broyden)= 0.47488E-03
  rms(prec ) = 0.51715E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8959
  2.4031  1.7397  0.7334  0.1842  0.5126  0.3039  0.3945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78732467
  Ewald energy   TEWEN  =     28521.04708888
  -Hartree energ DENC   =    -38436.84595963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72617060
  PAW double counting   =     11455.97121032   -11151.44870618
  entropy T*S    EENTRO =        -0.02412985
  eigenvalues    EBANDS =      -484.52593431
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73697614 eV

  energy without entropy =      -84.71284630  energy(sigma->0) =      -84.72491122


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




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1104
    SETDIJ:  cpu time      2.2294: real time      2.2322
     EDDAV:  cpu time      1.3509: real time      1.3513
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2750: real time      0.2750
    MIXING:  cpu time      0.0893: real time      0.0893
    --------------------------------------------
      LOOP:  cpu time      4.0555: real time      4.0589

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.1236120E-05  (-0.9397117E-07)
 number of electron     133.0000014 magnetization       1.1242567
 augmentation part       38.4844435 magnetization       0.5804770

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009356 electrons x Angstroem
 Tr[quadrupol]      -643.342104

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.215510 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26893E-03    rms(broyden)= 0.26890E-03
  rms(prec ) = 0.32955E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8831
  2.4942  1.8440  0.7990  0.1842  0.5540  0.5070  0.3783  0.3040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78512939
  Ewald energy   TEWEN  =     28521.04708888
  -Hartree energ DENC   =    -38436.85079195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72636526
  PAW double counting   =     11455.98245316   -11151.46005404
  entropy T*S    EENTRO =        -0.02411603
  eigenvalues    EBANDS =      -484.51901141
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73697738 eV

  energy without entropy =      -84.71286135  energy(sigma->0) =      -84.72491936


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




--------------------------------------- Iteration     16(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1098: real time      0.1099
    SETDIJ:  cpu time      2.2082: real time      2.2090
     EDDAV:  cpu time      1.2079: real time      1.2085
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2751: real time      0.2751
    MIXING:  cpu time      0.0912: real time      0.0912
    --------------------------------------------
      LOOP:  cpu time      3.8928: real time      3.8943

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4041140E-06  (-0.2660087E-07)
 number of electron     133.0000014 magnetization       1.1242390
 augmentation part       38.4844399 magnetization       0.5804375

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009338 electrons x Angstroem
 Tr[quadrupol]      -643.341908

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.215111 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19873E-03    rms(broyden)= 0.19872E-03
  rms(prec ) = 0.24063E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8921
  2.6070  1.6903  1.2482  0.6962  0.5451  0.1842  0.3028  0.3956  0.3596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78473054
  Ewald energy   TEWEN  =     28521.04708888
  -Hartree energ DENC   =    -38436.84671046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72627710
  PAW double counting   =     11455.97782717   -11151.45551809
  entropy T*S    EENTRO =        -0.02411782
  eigenvalues    EBANDS =      -484.52251446
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73697778 eV

  energy without entropy =      -84.71285997  energy(sigma->0) =      -84.72491888


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




--------------------------------------- Iteration     16(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1095: real time      0.1096
    SETDIJ:  cpu time      2.2094: real time      2.2101
     EDDAV:  cpu time      1.0584: real time      1.0588
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2746: real time      0.2751
    MIXING:  cpu time      0.0889: real time      0.0889
    --------------------------------------------
      LOOP:  cpu time      3.7415: real time      3.7432

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.3268215E-06  (-0.8081457E-08)
 number of electron     133.0000014 magnetization       1.1242267
 augmentation part       38.4844671 magnetization       0.5804058

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009321 electrons x Angstroem
 Tr[quadrupol]      -643.341652

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.214725 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74173E-04    rms(broyden)= 0.74168E-04
  rms(prec ) = 0.98623E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8918
  2.6413  1.7368  1.4165  0.6880  0.6880  0.1842  0.5136  0.4059  0.3029  0.3410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78434441
  Ewald energy   TEWEN  =     28521.04708888
  -Hartree energ DENC   =    -38436.84103343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72620083
  PAW double counting   =     11455.97304830   -11151.45082538
  entropy T*S    EENTRO =        -0.02411939
  eigenvalues    EBANDS =      -484.52764169
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73697811 eV

  energy without entropy =      -84.71285872  energy(sigma->0) =      -84.72491842


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




--------------------------------------- Iteration     16(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1102: real time      0.1103
    SETDIJ:  cpu time      2.2022: real time      2.2046
     EDDAV:  cpu time      1.0812: real time      1.0819
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3078: real time      0.3079
    MIXING:  cpu time      0.0801: real time      0.0802
    --------------------------------------------
      LOOP:  cpu time      3.7822: real time      3.7855

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.3475870E-06  (-0.2467782E-08)
 number of electron     133.0000014 magnetization       1.1242090
 augmentation part       38.4844770 magnetization       0.5804120

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009300 electrons x Angstroem
 Tr[quadrupol]      -643.341430

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.214233 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44066E-04    rms(broyden)= 0.44062E-04
  rms(prec ) = 0.59150E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9314
  2.7062  2.1421  1.2202  1.2202  0.7051  0.1842  0.5351  0.4899  0.4001  0.3030
  0.3392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78385267
  Ewald energy   TEWEN  =     28521.04708888
  -Hartree energ DENC   =    -38436.83784765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72618918
  PAW double counting   =     11455.97516156   -11151.45298664
  entropy T*S    EENTRO =        -0.02411990
  eigenvalues    EBANDS =      -484.53027592
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73697846 eV

  energy without entropy =      -84.71285856  energy(sigma->0) =      -84.72491851


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




--------------------------------------- Iteration     16(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1015: real time      0.1015
    SETDIJ:  cpu time      2.2386: real time      2.2410
     EDDAV:  cpu time      1.0991: real time      1.0995
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2902: real time      0.2910
    MIXING:  cpu time      0.0800: real time      0.0802
    --------------------------------------------
      LOOP:  cpu time      3.8100: real time      3.8139

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.3231398E-06  (-0.1111184E-08)
 number of electron     133.0000014 magnetization       1.1241936
 augmentation part       38.4844735 magnetization       0.5803837

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009274 electrons x Angstroem
 Tr[quadrupol]      -643.341190

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.213638 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24320E-04    rms(broyden)= 0.24319E-04
  rms(prec ) = 0.32864E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9628
  2.8084  2.3125  1.3655  1.3655  0.7517  0.7517  0.1842  0.5392  0.4398  0.3030
  0.3910  0.3406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78325738
  Ewald energy   TEWEN  =     28521.04708888
  -Hartree energ DENC   =    -38436.83513251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72618891
  PAW double counting   =     11455.97866169   -11151.45650964
  entropy T*S    EENTRO =        -0.02412025
  eigenvalues    EBANDS =      -484.53237259
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73697878 eV

  energy without entropy =      -84.71285853  energy(sigma->0) =      -84.72491866


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




--------------------------------------- Iteration     16(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0923: real time      0.0925
    SETDIJ:  cpu time      2.2022: real time      2.2031
     EDDAV:  cpu time      1.0552: real time      1.0557
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3055: real time      0.3056
    MIXING:  cpu time      0.0806: real time      0.0806
    --------------------------------------------
      LOOP:  cpu time      3.7364: real time      3.7382

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.2796442E-06  (-0.8254191E-09)
 number of electron     133.0000014 magnetization       1.1241832
 augmentation part       38.4844715 magnetization       0.5803794

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009241 electrons x Angstroem
 Tr[quadrupol]      -643.340933

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.212877 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29053E-04    rms(broyden)= 0.29052E-04
  rms(prec ) = 0.42034E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9715
  2.9768  2.4184  1.5529  1.3665  0.8965  0.7302  0.1842  0.5277  0.5250  0.4300
  0.3030  0.3806  0.3376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78249635
  Ewald energy   TEWEN  =     28521.04708888
  -Hartree energ DENC   =    -38436.83208241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72618286
  PAW double counting   =     11455.97983126   -11151.45768222
  entropy T*S    EENTRO =        -0.02411982
  eigenvalues    EBANDS =      -484.53465333
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73697906 eV

  energy without entropy =      -84.71285924  energy(sigma->0) =      -84.72491915


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




--------------------------------------- Iteration     16(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0891: real time      0.0891
    SETDIJ:  cpu time      2.1762: real time      2.1776
     EDDAV:  cpu time      1.0653: real time      1.0656
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2914: real time      0.2914
    MIXING:  cpu time      0.0832: real time      0.0832
    --------------------------------------------
      LOOP:  cpu time      3.7058: real time      3.7077

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1603112E-06  (-0.2780424E-09)
 number of electron     133.0000014 magnetization       1.1241738
 augmentation part       38.4844717 magnetization       0.5803748

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009220 electrons x Angstroem
 Tr[quadrupol]      -643.340751

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.212383 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26497E-04    rms(broyden)= 0.26497E-04
  rms(prec ) = 0.40768E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9794
  3.1281  2.4785  1.8225  1.2020  0.9601  0.7665  0.7665  0.1842  0.5343  0.3030
  0.4492  0.3384  0.4012  0.3769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78200253
  Ewald energy   TEWEN  =     28521.04708888
  -Hartree energ DENC   =    -38436.82985479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72617536
  PAW double counting   =     11455.98018164   -11151.45803496
  entropy T*S    EENTRO =        -0.02411972
  eigenvalues    EBANDS =      -484.53637752
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73697922 eV

  energy without entropy =      -84.71285950  energy(sigma->0) =      -84.72491936


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




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


    POTLOK:  cpu time      0.0904: real time      0.0905
    SETDIJ:  cpu time      2.1653: real time      2.1661
     EDDAV:  cpu time      1.0551: real time      1.0555
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3003: real time      0.3004
    MIXING:  cpu time      0.0850: real time      0.0850
    --------------------------------------------
      LOOP:  cpu time      3.6967: real time      3.6981

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1205117E-06  (-0.1517722E-09)
 number of electron     133.0000014 magnetization       1.1241639
 augmentation part       38.4844722 magnetization       0.5803648

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009204 electrons x Angstroem
 Tr[quadrupol]      -643.340592

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.212027 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18980E-04    rms(broyden)= 0.18980E-04
  rms(prec ) = 0.30495E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0125
  3.3764  2.5587  1.9915  1.1913  1.1913  1.0122  0.7323  0.1842  0.5465  0.5465
  0.4679  0.3030  0.3885  0.3381  0.3584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78164648
  Ewald energy   TEWEN  =     28521.04708888
  -Hartree energ DENC   =    -38436.82789347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72616850
  PAW double counting   =     11455.98027221   -11151.45812442
  entropy T*S    EENTRO =        -0.02411984
  eigenvalues    EBANDS =      -484.53797705
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73697934 eV

  energy without entropy =      -84.71285950  energy(sigma->0) =      -84.72491942


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




--------------------------------------- Iteration     16(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1115: real time      0.1116
    SETDIJ:  cpu time      2.1600: real time      2.1604
     EDDAV:  cpu time      1.0372: real time      1.0375
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2706: real time      0.2707
    MIXING:  cpu time      0.0848: real time      0.0848
    --------------------------------------------
      LOOP:  cpu time      3.6648: real time      3.6656

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.1182561E-06  (-0.1456819E-09)
 number of electron     133.0000014 magnetization       1.1241520
 augmentation part       38.4844723 magnetization       0.5803549

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009190 electrons x Angstroem
 Tr[quadrupol]      -643.340422

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.211689 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98521E-05    rms(broyden)= 0.98517E-05
  rms(prec ) = 0.16842E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0324
  3.6022  2.6040  2.0341  1.3684  1.3684  0.8633  0.8633  0.7288  0.1842  0.5585
  0.5133  0.4456  0.3030  0.3888  0.3379  0.3538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78130815
  Ewald energy   TEWEN  =     28521.04708888
  -Hartree energ DENC   =    -38436.82581901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72616139
  PAW double counting   =     11455.98027676   -11151.45812604
  entropy T*S    EENTRO =        -0.02412002
  eigenvalues    EBANDS =      -484.53970892
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73697946 eV

  energy without entropy =      -84.71285944  energy(sigma->0) =      -84.72491945


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




--------------------------------------- Iteration     16(  18)  ---------------------------------------


    POTLOK:  cpu time      0.1099: real time      0.1100
    SETDIJ:  cpu time      2.1795: real time      2.1800
     EDDAV:  cpu time      1.0459: real time      1.0462
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2742: real time      0.2743
    MIXING:  cpu time      0.0875: real time      0.0875
    --------------------------------------------
      LOOP:  cpu time      3.6977: real time      3.6986

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.1202134E-06  (-0.1307803E-09)
 number of electron     133.0000014 magnetization       1.1241398
 augmentation part       38.4844727 magnetization       0.5803427

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009173 electrons x Angstroem
 Tr[quadrupol]      -643.340222

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.211306 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54236E-05    rms(broyden)= 0.54232E-05
  rms(prec ) = 0.90198E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0849
  3.9282  2.7122  2.2688  1.8706  1.2750  0.9618  0.9618  0.7502  0.1842  0.5967
  0.5967  0.5127  0.4398  0.3030  0.3899  0.3375  0.3535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78092573
  Ewald energy   TEWEN  =     28521.04708888
  -Hartree energ DENC   =    -38436.82348770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72615557
  PAW double counting   =     11455.98011851   -11151.45796567
  entropy T*S    EENTRO =        -0.02412012
  eigenvalues    EBANDS =      -484.54165412
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73697958 eV

  energy without entropy =      -84.71285946  energy(sigma->0) =      -84.72491952


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




--------------------------------------- Iteration     16(  19)  ---------------------------------------


    POTLOK:  cpu time      0.1100: real time      0.1101
    SETDIJ:  cpu time      2.1934: real time      2.1939
     EDDAV:  cpu time      1.0502: real time      1.0505
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.3542: real time      3.3552

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.9604992E-07  (-0.1032927E-09)
 number of electron     133.0000014 magnetization       1.1241398
 augmentation part       38.4844727 magnetization       0.5803427

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009157 electrons x Angstroem
 Tr[quadrupol]      -643.340011

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.210926 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78054522
  Ewald energy   TEWEN  =     28521.04708888
  -Hartree energ DENC   =    -38436.82114667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.72615026
  PAW double counting   =     11455.98002535   -11151.45787076
  entropy T*S    EENTRO =        -0.02412015
  eigenvalues    EBANDS =      -484.54361116
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73697968 eV

  energy without entropy =      -84.71285952  energy(sigma->0) =      -84.72491960


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.5519       2 -73.5701       3 -73.5692       4 -73.5817       5 -73.9431
       6 -73.7809       7 -73.9310       8 -73.9456       9 -74.4361      10 -73.4719
      11 -73.5042      12 -73.4461      13 -76.5483      14 -76.9560      15 -39.9006
 
 
 
 E-fermi :   0.2385     XC(G=0):  -5.8430     alpha+bet : -5.8266

 val. band max:        0.2169595792   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2385722441   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216126649
 Fermi energy:         0.2384958164

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9918      1.00000
      2     -16.2865      1.00000
      3      -9.0159      1.00000
      4      -8.2285      1.00000
      5      -7.3802      1.00000
      6      -6.8970      1.00000
      7      -6.4409      1.00000
      8      -6.4030      1.00000
      9      -6.3953      1.00000
     10      -6.2314      1.00000
     11      -6.1740      1.00000
     12      -6.1701      1.00000
     13      -6.0111      1.00000
     14      -5.7660      1.00000
     15      -5.7399      1.00000
     16      -5.7172      1.00000
     17      -5.6720      1.00000
     18      -5.5552      1.00000
     19      -5.5183      1.00000
     20      -5.3650      1.00000
     21      -4.2158      1.00000
     22      -3.9968      1.00000
     23      -3.9655      1.00000
     24      -3.7957      1.00000
     25      -3.7797      1.00000
     26      -3.7472      1.00000
     27      -3.5903      1.00000
     28      -3.4599      1.00000
     29      -3.4581      1.00000
     30      -3.1485      1.00000
     31      -3.1375      1.00000
     32      -3.0306      1.00000
     33      -3.0258      1.00000
     34      -2.9481      1.00000
     35      -2.7273      1.00000
     36      -2.7045      1.00000
     37      -2.6630      1.00000
     38      -2.5130      1.00000
     39      -2.2196      1.00000
     40      -2.0913      1.00000
     41      -1.9831      1.00000
     42      -1.4943      1.00000
     43      -1.3408      1.00000
     44      -1.2511      1.00000
     45      -1.2487      1.00000
     46      -1.2077      1.00000
     47      -1.2012      1.00000
     48      -1.1698      1.00000
     49      -1.0067      1.00000
     50      -0.8520      1.00000
     51      -0.6135      1.00000
     52      -0.5388      1.00000
     53      -0.3890      1.00000
     54      -0.2029      1.00000
     55      -0.1765      1.00000
     56      -0.0920      1.00000
     57      -0.0273      1.00000
     58      -0.0218      1.00000
     59       0.0420      1.00000
     60       0.0756      1.00000
     61       0.2170      0.72878
     62       0.2386      0.49914
     63       0.2484      0.38991
     64       0.4149      0.00000
     65       0.4237      0.00000
     66       0.5035      0.00000
     67       0.5635      0.00000
     68       0.5656      0.00000
     69       0.5682      0.00000
     70       0.6301      0.00000
     71       1.1588      0.00000
     72       1.2392      0.00000
     73       1.3605      0.00000
     74       1.6540      0.00000
     75       2.7439      0.00000
     76       2.8816      0.00000
     77       2.9374      0.00000
     78       2.9686      0.00000
     79       2.9762      0.00000
     80       3.0136      0.00000
     81       4.5462      0.00000
     82       5.4674      0.00000
     83       5.8557      0.00000
     84       5.9857      0.00000
     85       6.0532      0.00000
     86       6.1396      0.00000
     87       6.2383      0.00000
     88       6.3015      0.00000
     89       6.5205      0.00000
     90       6.5921      0.00000
     91       7.0018      0.00000
     92       7.0604      0.00000
     93       7.8436      0.00000
     94       7.9986      0.00000
     95       8.7033      0.00000
     96       9.3771      0.00000
     97       9.6666      0.00000
     98       9.9882      0.00000
     99      10.0970      0.00000
    100      10.5241      0.00000
    101      10.7937      0.00000
    102      10.9111      0.00000
    103      11.0391      0.00000
    104      11.2474      0.00000
    105      11.3074      0.00000
    106      11.3163      0.00000
    107      11.3919      0.00000
    108      11.7030      0.00000
    109      11.8143      0.00000
    110      11.9870      0.00000
    111      12.1737      0.00000
    112      12.2464      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9910      1.00000
      2     -16.2892      1.00000
      3      -8.2543      1.00000
      4      -7.1881      1.00000
      5      -7.1381      1.00000
      6      -6.2087      1.00000
      7      -5.9132      1.00000
      8      -5.8030      1.00000
      9      -5.6637      1.00000
     10      -5.5326      1.00000
     11      -5.4478      1.00000
     12      -5.3324      1.00000
     13      -5.2968      1.00000
     14      -5.1563      1.00000
     15      -5.1011      1.00000
     16      -4.8543      1.00000
     17      -4.8313      1.00000
     18      -4.6115      1.00000
     19      -4.5388      1.00000
     20      -4.4415      1.00000
     21      -4.4132      1.00000
     22      -4.1064      1.00000
     23      -4.0717      1.00000
     24      -4.0100      1.00000
     25      -3.9735      1.00000
     26      -3.8928      1.00000
     27      -3.8432      1.00000
     28      -3.6115      1.00000
     29      -3.5320      1.00000
     30      -3.4139      1.00000
     31      -3.2696      1.00000
     32      -3.2076      1.00000
     33      -3.1692      1.00000
     34      -3.1126      1.00000
     35      -3.0210      1.00000
     36      -2.9408      1.00000
     37      -2.8801      1.00000
     38      -2.8469      1.00000
     39      -2.7803      1.00000
     40      -2.7470      1.00000
     41      -2.7200      1.00000
     42      -2.6148      1.00000
     43      -2.4785      1.00000
     44      -2.4378      1.00000
     45      -2.3634      1.00000
     46      -2.0677      1.00000
     47      -1.9889      1.00000
     48      -1.9764      1.00000
     49      -1.8924      1.00000
     50      -1.7018      1.00000
     51      -1.6719      1.00000
     52      -1.5696      1.00000
     53      -1.5633      1.00000
     54      -1.4592      1.00000
     55      -1.4127      1.00000
     56      -1.2957      1.00000
     57      -1.2759      1.00000
     58      -1.1487      1.00000
     59      -0.9807      1.00000
     60      -0.8397      1.00000
     61      -0.7358      1.00000
     62      -0.6616      1.00000
     63      -0.6001      1.00000
     64      -0.4248      1.00000
     65      -0.3082      1.00000
     66      -0.0429      1.00000
     67      -0.0105      1.00000
     68       0.1323      0.99866
     69       0.2156      0.74156
     70       0.2854      0.09221
     71       0.6701      0.00000
     72       1.6252      0.00000
     73       2.1788      0.00000
     74       2.2440      0.00000
     75       2.2826      0.00000
     76       3.0618      0.00000
     77       3.1466      0.00000
     78       4.4671      0.00000
     79       4.8132      0.00000
     80       4.9784      0.00000
     81       5.0257      0.00000
     82       5.7617      0.00000
     83       6.2943      0.00000
     84       7.0493      0.00000
     85       7.4173      0.00000
     86       7.5570      0.00000
     87       7.6279      0.00000
     88       7.6481      0.00000
     89       7.7329      0.00000
     90       8.1214      0.00000
     91       8.1685      0.00000
     92       8.2048      0.00000
     93       8.3618      0.00000
     94       8.8796      0.00000
     95       9.1027      0.00000
     96       9.5870      0.00000
     97       9.6606      0.00000
     98       9.6945      0.00000
     99       9.7780      0.00000
    100      10.0044      0.00000
    101      10.1194      0.00000
    102      10.1834      0.00000
    103      10.5551      0.00000
    104      10.7639      0.00000
    105      10.9694      0.00000
    106      11.1880      0.00000
    107      11.6225      0.00000
    108      11.6675      0.00000
    109      11.9206      0.00000
    110      12.2483      0.00000
    111      12.4837      0.00000
    112      12.6246      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9903      1.00000
      2     -16.2954      1.00000
      3      -8.2325      1.00000
      4      -7.1752      1.00000
      5      -7.1357      1.00000
      6      -6.1592      1.00000
      7      -5.9167      1.00000
      8      -5.8545      1.00000
      9      -5.5796      1.00000
     10      -5.4958      1.00000
     11      -5.4397      1.00000
     12      -5.3288      1.00000
     13      -5.3265      1.00000
     14      -5.1662      1.00000
     15      -5.1209      1.00000
     16      -4.8530      1.00000
     17      -4.8322      1.00000
     18      -4.5957      1.00000
     19      -4.5405      1.00000
     20      -4.4494      1.00000
     21      -4.4230      1.00000
     22      -4.1301      1.00000
     23      -4.0509      1.00000
     24      -4.0187      1.00000
     25      -3.9639      1.00000
     26      -3.9411      1.00000
     27      -3.8455      1.00000
     28      -3.6568      1.00000
     29      -3.5309      1.00000
     30      -3.4448      1.00000
     31      -3.2863      1.00000
     32      -3.2185      1.00000
     33      -3.2011      1.00000
     34      -3.1441      1.00000
     35      -3.0312      1.00000
     36      -2.8852      1.00000
     37      -2.8513      1.00000
     38      -2.8015      1.00000
     39      -2.7771      1.00000
     40      -2.7537      1.00000
     41      -2.7289      1.00000
     42      -2.6016      1.00000
     43      -2.5050      1.00000
     44      -2.4277      1.00000
     45      -2.3418      1.00000
     46      -2.0092      1.00000
     47      -1.9885      1.00000
     48      -1.9341      1.00000
     49      -1.8285      1.00000
     50      -1.7744      1.00000
     51      -1.6566      1.00000
     52      -1.5717      1.00000
     53      -1.5513      1.00000
     54      -1.4690      1.00000
     55      -1.4460      1.00000
     56      -1.3950      1.00000
     57      -1.2880      1.00000
     58      -1.1560      1.00000
     59      -1.1125      1.00000
     60      -0.7213      1.00000
     61      -0.7084      1.00000
     62      -0.6574      1.00000
     63      -0.6028      1.00000
     64      -0.4685      1.00000
     65      -0.2923      1.00000
     66      -0.0569      1.00000
     67       0.0029      1.00000
     68       0.1099      0.99986
     69       0.1897      0.91616
     70       0.3065      0.02724
     71       0.6409      0.00000
     72       1.6564      0.00000
     73       2.2174      0.00000
     74       2.2654      0.00000
     75       2.2943      0.00000
     76       3.1042      0.00000
     77       3.1450      0.00000
     78       4.2667      0.00000
     79       4.7675      0.00000
     80       4.9138      0.00000
     81       5.0801      0.00000
     82       5.7991      0.00000
     83       6.4200      0.00000
     84       6.8620      0.00000
     85       7.4314      0.00000
     86       7.5950      0.00000
     87       7.6455      0.00000
     88       7.6861      0.00000
     89       7.7277      0.00000
     90       8.0147      0.00000
     91       8.1370      0.00000
     92       8.2046      0.00000
     93       8.4852      0.00000
     94       8.8194      0.00000
     95       9.1868      0.00000
     96       9.5506      0.00000
     97       9.6454      0.00000
     98       9.6773      0.00000
     99       9.7676      0.00000
    100       9.9932      0.00000
    101      10.0903      0.00000
    102      10.3409      0.00000
    103      10.5495      0.00000
    104      10.7779      0.00000
    105      11.0264      0.00000
    106      11.3131      0.00000
    107      11.5143      0.00000
    108      11.7867      0.00000
    109      11.9420      0.00000
    110      12.2868      0.00000
    111      12.5831      0.00000
    112      12.6593      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9907      1.00000
      2     -16.2918      1.00000
      3      -8.2475      1.00000
      4      -7.1705      1.00000
      5      -7.1423      1.00000
      6      -6.1707      1.00000
      7      -5.8955      1.00000
      8      -5.8669      1.00000
      9      -5.6360      1.00000
     10      -5.5095      1.00000
     11      -5.4215      1.00000
     12      -5.3274      1.00000
     13      -5.2948      1.00000
     14      -5.1420      1.00000
     15      -5.1049      1.00000
     16      -4.8534      1.00000
     17      -4.8303      1.00000
     18      -4.6182      1.00000
     19      -4.5490      1.00000
     20      -4.4534      1.00000
     21      -4.4154      1.00000
     22      -4.0999      1.00000
     23      -4.0768      1.00000
     24      -4.0131      1.00000
     25      -3.9693      1.00000
     26      -3.9207      1.00000
     27      -3.8604      1.00000
     28      -3.6266      1.00000
     29      -3.5435      1.00000
     30      -3.4274      1.00000
     31      -3.2844      1.00000
     32      -3.2133      1.00000
     33      -3.1887      1.00000
     34      -3.1341      1.00000
     35      -3.0229      1.00000
     36      -2.8836      1.00000
     37      -2.8617      1.00000
     38      -2.8430      1.00000
     39      -2.7791      1.00000
     40      -2.7610      1.00000
     41      -2.7342      1.00000
     42      -2.6052      1.00000
     43      -2.4964      1.00000
     44      -2.4357      1.00000
     45      -2.3437      1.00000
     46      -2.0615      1.00000
     47      -1.9878      1.00000
     48      -1.9737      1.00000
     49      -1.8502      1.00000
     50      -1.6964      1.00000
     51      -1.6407      1.00000
     52      -1.5878      1.00000
     53      -1.5624      1.00000
     54      -1.4598      1.00000
     55      -1.4232      1.00000
     56      -1.3939      1.00000
     57      -1.2836      1.00000
     58      -1.1583      1.00000
     59      -1.0905      1.00000
     60      -0.7526      1.00000
     61      -0.7011      1.00000
     62      -0.6436      1.00000
     63      -0.5974      1.00000
     64      -0.4368      1.00000
     65      -0.3352      1.00000
     66      -0.0445      1.00000
     67       0.0076      1.00000
     68       0.1197      0.99961
     69       0.2064      0.81800
     70       0.3016      0.03711
     71       0.6243      0.00000
     72       1.6977      0.00000
     73       2.1740      0.00000
     74       2.2366      0.00000
     75       2.2895      0.00000
     76       3.0865      0.00000
     77       3.1541      0.00000
     78       4.4027      0.00000
     79       4.6849      0.00000
     80       4.9234      0.00000
     81       5.1146      0.00000
     82       5.6610      0.00000
     83       6.3725      0.00000
     84       6.9671      0.00000
     85       7.4925      0.00000
     86       7.5411      0.00000
     87       7.6060      0.00000
     88       7.6605      0.00000
     89       7.7508      0.00000
     90       8.0889      0.00000
     91       8.1636      0.00000
     92       8.1921      0.00000
     93       8.5315      0.00000
     94       8.9221      0.00000
     95       9.1573      0.00000
     96       9.5105      0.00000
     97       9.6484      0.00000
     98       9.7967      0.00000
     99       9.8353      0.00000
    100      10.0006      0.00000
    101      10.0637      0.00000
    102      10.3769      0.00000
    103      10.5301      0.00000
    104      10.8170      0.00000
    105      11.1211      0.00000
    106      11.3263      0.00000
    107      11.5623      0.00000
    108      11.6532      0.00000
    109      11.7537      0.00000
    110      12.2405      0.00000
    111      12.5273      0.00000
    112      12.6313      0.00000
 Fermi energy:         0.2384958164

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9850      1.00000
      2     -16.2750      1.00000
      3      -9.0007      1.00000
      4      -8.2225      1.00000
      5      -7.3729      1.00000
      6      -6.8516      1.00000
      7      -6.3724      1.00000
      8      -6.3203      1.00000
      9      -6.3086      1.00000
     10      -6.2006      1.00000
     11      -6.1421      1.00000
     12      -6.1371      1.00000
     13      -5.9903      1.00000
     14      -5.7451      1.00000
     15      -5.7212      1.00000
     16      -5.6853      1.00000
     17      -5.6524      1.00000
     18      -5.4983      1.00000
     19      -5.4632      1.00000
     20      -5.3295      1.00000
     21      -4.1981      1.00000
     22      -3.9741      1.00000
     23      -3.9430      1.00000
     24      -3.7325      1.00000
     25      -3.7184      1.00000
     26      -3.6819      1.00000
     27      -3.5041      1.00000
     28      -3.3424      1.00000
     29      -3.3386      1.00000
     30      -3.1016      1.00000
     31      -3.0859      1.00000
     32      -2.9998      1.00000
     33      -2.9980      1.00000
     34      -2.9065      1.00000
     35      -2.6641      1.00000
     36      -2.6350      1.00000
     37      -2.6104      1.00000
     38      -2.4822      1.00000
     39      -2.1906      1.00000
     40      -2.0664      1.00000
     41      -1.9543      1.00000
     42      -1.4594      1.00000
     43      -1.2640      1.00000
     44      -1.2074      1.00000
     45      -1.1804      1.00000
     46      -1.1583      1.00000
     47      -1.1393      1.00000
     48      -1.1257      1.00000
     49      -0.9327      1.00000
     50      -0.8128      1.00000
     51      -0.5797      1.00000
     52      -0.5135      1.00000
     53      -0.3505      1.00000
     54      -0.1344      1.00000
     55      -0.1118      1.00000
     56      -0.0400      1.00000
     57       0.0214      1.00000
     58       0.0266      1.00000
     59       0.1032      0.99994
     60       0.1414      0.99698
     61       0.3654      0.00017
     62       0.3714      0.00009
     63       0.3815      0.00003
     64       0.4564      0.00000
     65       0.4579      0.00000
     66       0.5551      0.00000
     67       0.6034      0.00000
     68       0.6429      0.00000
     69       0.6484      0.00000
     70       0.6568      0.00000
     71       1.1750      0.00000
     72       1.2457      0.00000
     73       1.3692      0.00000
     74       1.6696      0.00000
     75       2.7800      0.00000
     76       2.9265      0.00000
     77       2.9888      0.00000
     78       3.0025      0.00000
     79       3.0082      0.00000
     80       3.0635      0.00000
     81       4.5520      0.00000
     82       5.4735      0.00000
     83       5.8613      0.00000
     84       6.0043      0.00000
     85       6.0824      0.00000
     86       6.1987      0.00000
     87       6.2690      0.00000
     88       6.3275      0.00000
     89       6.5339      0.00000
     90       6.6394      0.00000
     91       7.0433      0.00000
     92       7.1085      0.00000
     93       7.8658      0.00000
     94       8.0118      0.00000
     95       8.7234      0.00000
     96       9.3867      0.00000
     97       9.6791      0.00000
     98       9.9992      0.00000
     99      10.1151      0.00000
    100      10.5342      0.00000
    101      10.8097      0.00000
    102      10.9253      0.00000
    103      11.0502      0.00000
    104      11.2601      0.00000
    105      11.3156      0.00000
    106      11.3225      0.00000
    107      11.3985      0.00000
    108      11.7091      0.00000
    109      11.8185      0.00000
    110      11.9879      0.00000
    111      12.1804      0.00000
    112      12.2449      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9841      1.00000
      2     -16.2777      1.00000
      3      -8.2488      1.00000
      4      -7.1683      1.00000
      5      -7.1161      1.00000
      6      -6.1978      1.00000
      7      -5.8940      1.00000
      8      -5.7819      1.00000
      9      -5.6391      1.00000
     10      -5.4800      1.00000
     11      -5.3936      1.00000
     12      -5.2878      1.00000
     13      -5.2591      1.00000
     14      -5.1099      1.00000
     15      -5.0573      1.00000
     16      -4.7694      1.00000
     17      -4.7328      1.00000
     18      -4.5531      1.00000
     19      -4.4964      1.00000
     20      -4.4088      1.00000
     21      -4.3758      1.00000
     22      -4.0756      1.00000
     23      -4.0010      1.00000
     24      -3.9468      1.00000
     25      -3.9197      1.00000
     26      -3.8364      1.00000
     27      -3.7798      1.00000
     28      -3.5663      1.00000
     29      -3.4780      1.00000
     30      -3.3840      1.00000
     31      -3.2324      1.00000
     32      -3.1593      1.00000
     33      -3.1426      1.00000
     34      -3.0683      1.00000
     35      -2.9948      1.00000
     36      -2.9008      1.00000
     37      -2.8395      1.00000
     38      -2.8162      1.00000
     39      -2.7430      1.00000
     40      -2.7103      1.00000
     41      -2.6918      1.00000
     42      -2.5670      1.00000
     43      -2.4330      1.00000
     44      -2.3699      1.00000
     45      -2.2845      1.00000
     46      -2.0176      1.00000
     47      -1.8963      1.00000
     48      -1.8706      1.00000
     49      -1.8462      1.00000
     50      -1.6556      1.00000
     51      -1.6380      1.00000
     52      -1.5421      1.00000
     53      -1.5016      1.00000
     54      -1.4238      1.00000
     55      -1.3588      1.00000
     56      -1.2528      1.00000
     57      -1.2358      1.00000
     58      -1.0902      1.00000
     59      -0.9182      1.00000
     60      -0.7910      1.00000
     61      -0.6757      1.00000
     62      -0.6140      1.00000
     63      -0.5176      1.00000
     64      -0.3720      1.00000
     65      -0.2516      1.00000
     66       0.0106      1.00000
     67       0.0479      1.00000
     68       0.2035      0.83854
     69       0.3380      0.00245
     70       0.3763      0.00005
     71       0.7176      0.00000
     72       1.6749      0.00000
     73       2.2313      0.00000
     74       2.3172      0.00000
     75       2.3442      0.00000
     76       3.0837      0.00000
     77       3.1829      0.00000
     78       4.4876      0.00000
     79       4.8352      0.00000
     80       5.0133      0.00000
     81       5.0550      0.00000
     82       5.7918      0.00000
     83       6.3020      0.00000
     84       7.0539      0.00000
     85       7.4243      0.00000
     86       7.5930      0.00000
     87       7.6549      0.00000
     88       7.6568      0.00000
     89       7.7414      0.00000
     90       8.1322      0.00000
     91       8.1903      0.00000
     92       8.2108      0.00000
     93       8.3836      0.00000
     94       8.9063      0.00000
     95       9.1160      0.00000
     96       9.5958      0.00000
     97       9.6711      0.00000
     98       9.7044      0.00000
     99       9.7954      0.00000
    100      10.0131      0.00000
    101      10.1256      0.00000
    102      10.1923      0.00000
    103      10.5646      0.00000
    104      10.7765      0.00000
    105      10.9680      0.00000
    106      11.1872      0.00000
    107      11.6334      0.00000
    108      11.6762      0.00000
    109      11.9285      0.00000
    110      12.2633      0.00000
    111      12.4992      0.00000
    112      12.6335      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9834      1.00000
      2     -16.2839      1.00000
      3      -8.2270      1.00000
      4      -7.1562      1.00000
      5      -7.1141      1.00000
      6      -6.1478      1.00000
      7      -5.8963      1.00000
      8      -5.8373      1.00000
      9      -5.5506      1.00000
     10      -5.4539      1.00000
     11      -5.3802      1.00000
     12      -5.2936      1.00000
     13      -5.2816      1.00000
     14      -5.1236      1.00000
     15      -5.0755      1.00000
     16      -4.7661      1.00000
     17      -4.7279      1.00000
     18      -4.5417      1.00000
     19      -4.4947      1.00000
     20      -4.4136      1.00000
     21      -4.3849      1.00000
     22      -4.1040      1.00000
     23      -3.9866      1.00000
     24      -3.9490      1.00000
     25      -3.9192      1.00000
     26      -3.8795      1.00000
     27      -3.7786      1.00000
     28      -3.6135      1.00000
     29      -3.4839      1.00000
     30      -3.3980      1.00000
     31      -3.2615      1.00000
     32      -3.1853      1.00000
     33      -3.1509      1.00000
     34      -3.0915      1.00000
     35      -3.0023      1.00000
     36      -2.8427      1.00000
     37      -2.8159      1.00000
     38      -2.7663      1.00000
     39      -2.7428      1.00000
     40      -2.7231      1.00000
     41      -2.6942      1.00000
     42      -2.5590      1.00000
     43      -2.4622      1.00000
     44      -2.3619      1.00000
     45      -2.2664      1.00000
     46      -1.9271      1.00000
     47      -1.8816      1.00000
     48      -1.8559      1.00000
     49      -1.7965      1.00000
     50      -1.7353      1.00000
     51      -1.6032      1.00000
     52      -1.5489      1.00000
     53      -1.4912      1.00000
     54      -1.4291      1.00000
     55      -1.4121      1.00000
     56      -1.3451      1.00000
     57      -1.2391      1.00000
     58      -1.1007      1.00000
     59      -1.0544      1.00000
     60      -0.6644      1.00000
     61      -0.6248      1.00000
     62      -0.6069      1.00000
     63      -0.5549      1.00000
     64      -0.4122      1.00000
     65      -0.2320      1.00000
     66      -0.0096      1.00000
     67       0.0655      1.00000
     68       0.1771      0.95882
     69       0.3111      0.02007
     70       0.3912      0.00001
     71       0.7003      0.00000
     72       1.7065      0.00000
     73       2.2721      0.00000
     74       2.3340      0.00000
     75       2.3520      0.00000
     76       3.1338      0.00000
     77       3.1723      0.00000
     78       4.2812      0.00000
     79       4.7935      0.00000
     80       4.9498      0.00000
     81       5.1108      0.00000
     82       5.8255      0.00000
     83       6.4305      0.00000
     84       6.8674      0.00000
     85       7.4391      0.00000
     86       7.6018      0.00000
     87       7.6827      0.00000
     88       7.7181      0.00000
     89       7.7299      0.00000
     90       8.0179      0.00000
     91       8.1592      0.00000
     92       8.2230      0.00000
     93       8.5069      0.00000
     94       8.8442      0.00000
     95       9.1984      0.00000
     96       9.5575      0.00000
     97       9.6580      0.00000
     98       9.6916      0.00000
     99       9.7820      0.00000
    100       9.9982      0.00000
    101      10.1017      0.00000
    102      10.3460      0.00000
    103      10.5553      0.00000
    104      10.7904      0.00000
    105      11.0275      0.00000
    106      11.3129      0.00000
    107      11.5218      0.00000
    108      11.7979      0.00000
    109      11.9532      0.00000
    110      12.3022      0.00000
    111      12.5893      0.00000
    112      12.6682      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9838      1.00000
      2     -16.2803      1.00000
      3      -8.2421      1.00000
      4      -7.1503      1.00000
      5      -7.1212      1.00000
      6      -6.1596      1.00000
      7      -5.8793      1.00000
      8      -5.8414      1.00000
      9      -5.6129      1.00000
     10      -5.4551      1.00000
     11      -5.3706      1.00000
     12      -5.2823      1.00000
     13      -5.2585      1.00000
     14      -5.0975      1.00000
     15      -5.0622      1.00000
     16      -4.7675      1.00000
     17      -4.7297      1.00000
     18      -4.5594      1.00000
     19      -4.5081      1.00000
     20      -4.4193      1.00000
     21      -4.3779      1.00000
     22      -4.0702      1.00000
     23      -4.0067      1.00000
     24      -3.9409      1.00000
     25      -3.9290      1.00000
     26      -3.8624      1.00000
     27      -3.7938      1.00000
     28      -3.5855      1.00000
     29      -3.4917      1.00000
     30      -3.3836      1.00000
     31      -3.2559      1.00000
     32      -3.1785      1.00000
     33      -3.1450      1.00000
     34      -3.0815      1.00000
     35      -2.9957      1.00000
     36      -2.8423      1.00000
     37      -2.8271      1.00000
     38      -2.8119      1.00000
     39      -2.7421      1.00000
     40      -2.7262      1.00000
     41      -2.7016      1.00000
     42      -2.5597      1.00000
     43      -2.4529      1.00000
     44      -2.3675      1.00000
     45      -2.2692      1.00000
     46      -2.0081      1.00000
     47      -1.8928      1.00000
     48      -1.8604      1.00000
     49      -1.8165      1.00000
     50      -1.6506      1.00000
     51      -1.5966      1.00000
     52      -1.5366      1.00000
     53      -1.5230      1.00000
     54      -1.4252      1.00000
     55      -1.3686      1.00000
     56      -1.3614      1.00000
     57      -1.2334      1.00000
     58      -1.1012      1.00000
     59      -1.0339      1.00000
     60      -0.6945      1.00000
     61      -0.6395      1.00000
     62      -0.5888      1.00000
     63      -0.5382      1.00000
     64      -0.3752      1.00000
     65      -0.2743      1.00000
     66       0.0059      1.00000
     67       0.0672      1.00000
     68       0.1870      0.92748
     69       0.3251      0.00713
     70       0.3911      0.00001
     71       0.6773      0.00000
     72       1.7483      0.00000
     73       2.2166      0.00000
     74       2.3166      0.00000
     75       2.3500      0.00000
     76       3.1123      0.00000
     77       3.1852      0.00000
     78       4.4209      0.00000
     79       4.7114      0.00000
     80       4.9528      0.00000
     81       5.1416      0.00000
     82       5.6934      0.00000
     83       6.3847      0.00000
     84       6.9725      0.00000
     85       7.5005      0.00000
     86       7.5480      0.00000
     87       7.6410      0.00000
     88       7.6885      0.00000
     89       7.7569      0.00000
     90       8.0922      0.00000
     91       8.1832      0.00000
     92       8.2142      0.00000
     93       8.5548      0.00000
     94       8.9477      0.00000
     95       9.1620      0.00000
     96       9.5252      0.00000
     97       9.6645      0.00000
     98       9.8050      0.00000
     99       9.8463      0.00000
    100      10.0150      0.00000
    101      10.0692      0.00000
    102      10.3782      0.00000
    103      10.5389      0.00000
    104      10.8289      0.00000
    105      11.1218      0.00000
    106      11.3273      0.00000
    107      11.5680      0.00000
    108      11.6634      0.00000
    109      11.7640      0.00000
    110      12.2564      0.00000
    111      12.5411      0.00000
    112      12.6386      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
 -6.624   0.004  -0.002  -0.007  -0.001  -6.723   0.003  -0.002
  0.004  -6.445   0.003  -0.004  -0.012   0.003  -6.549   0.003
 -0.002   0.003  -6.431   0.005  -0.002  -0.002   0.003  -6.535
 -0.007  -0.004   0.005  -6.447   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.622  -0.001  -0.012  -0.002
 -6.723   0.003  -0.002  -0.007  -0.001  -6.805   0.003  -0.002
  0.003  -6.549   0.003  -0.003  -0.012   0.003  -6.637   0.003
 -0.002   0.003  -6.535   0.005  -0.002  -0.002   0.003  -6.623
 -0.007  -0.003   0.005  -6.551   0.004  -0.006  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.721  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.003  -0.086
 -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   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.604   0.004   0.003  -0.006   0.001  -6.704   0.004   0.003
  0.004  -6.431   0.004  -0.001  -0.011   0.004  -6.535   0.003
  0.003   0.004  -6.408   0.005   0.001   0.003   0.003  -6.513
 -0.006  -0.001   0.005  -6.430   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.605   0.001  -0.011   0.001
 -6.704   0.004   0.003  -0.006   0.001  -6.787   0.004   0.003
  0.004  -6.535   0.003  -0.001  -0.011   0.004  -6.623   0.003
  0.003   0.003  -6.513   0.005   0.001   0.003   0.003  -6.602
 -0.006  -0.001   0.005  -6.535   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.705   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.058
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -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   0.006   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
  2.541   0.008  -0.044  -0.187  -0.004  -1.707  -0.005   0.029   0.010   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.615   0.078  -0.072  -0.202  -0.004  -2.680  -0.050   0.049   0.032   0.030  -0.011  -0.278  -0.006  -0.001   0.021
 -0.044   0.078   4.489   0.113  -0.027   0.031  -0.051  -2.937  -0.073   0.019   1.051  -0.175  -0.002  -0.376  -0.002   0.000
 -0.187  -0.072   0.113   4.569   0.004   0.025   0.049  -0.071  -2.650  -0.001   0.040  -0.018  -0.001  -0.005  -0.279  -0.000
 -0.004  -0.202  -0.027   0.004   2.546   0.003   0.021   0.017  -0.003  -1.710  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.707  -0.004   0.031   0.025   0.003   2.464   0.002  -0.021   0.105  -0.002   0.002   0.001  -0.000  -0.002   0.055   0.000
 -0.005  -2.680  -0.051   0.049   0.021   0.002   2.631   0.033  -0.034   0.099  -0.016   0.004   0.265   0.004   0.001  -0.019
  0.029  -0.050  -2.937  -0.071   0.017  -0.021   0.033   3.165   0.047  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.010   0.049  -0.073  -2.650  -0.003   0.105  -0.034   0.047   2.610   0.000  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.032   0.019  -0.001  -1.710  -0.002   0.099  -0.012   0.000   2.466   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.030   1.051   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.000   0.265   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.279   0.001   0.055   0.001   0.001   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   0.000  -0.000   0.003   0.000  -0.019  -0.000   0.000  -0.003   0.000  -0.000  -0.014  -0.000   0.000   0.001
 -0.000   0.000   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.023   0.140   0.026   0.059  -0.116  -0.014  -0.086  -0.015  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.023   0.067   0.012   0.032   0.014  -0.015  -0.037  -0.007  -0.020  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.140   0.012   0.191   0.005   0.090  -0.094  -0.007  -0.111  -0.003  -0.060   0.021  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.032   0.005   0.087   0.008  -0.017  -0.020  -0.003  -0.050  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.059   0.014   0.090   0.008   0.119  -0.040  -0.008  -0.055  -0.005  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.015  -0.094  -0.017  -0.040   0.067   0.009   0.056   0.009   0.027  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.014  -0.037  -0.007  -0.020  -0.008   0.009   0.016   0.004   0.013   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.086  -0.007  -0.111  -0.003  -0.055   0.056   0.004   0.059   0.002   0.036  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.020  -0.003  -0.050  -0.005   0.009   0.013   0.002   0.024   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.060  -0.005  -0.072   0.027   0.005   0.036   0.003   0.038  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.021  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   0.001  -0.003   0.002   0.000   0.003  -0.001   0.002  -0.001   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         0.032
    CHARGE:  cpu time      0.3849: real time      0.3855
    FORLOC:  cpu time      0.0141: real time      0.0141
    FORNL :  cpu time      1.8918: real time      1.8922
    STRESS:  cpu time      3.1830: real time      3.1836
    FORCOR:  cpu time      0.0466: real time      0.0466
    FORHAR:  cpu time      0.0090: real time      0.0090
    MIXING:  cpu time      0.1053: real time      0.1053
    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   289.56963   289.56963   289.56963
  Ewald   35310.22120 35300.63444-42089.82400   129.76376   103.33553   100.67086
  Hartree 37499.57072 37516.66924-36579.42266    77.42884    53.48175    48.04622
  E(xc)    -592.08964  -592.23967  -598.19216     0.18408     0.20682     0.21737
  Local  -75127.62165-75143.30458 76225.06569  -193.45659  -145.16887  -135.95436
  n-local    -3.50995    -2.13301    -3.88450     3.96670     1.37254     1.35319
  augment   629.33828   629.16822   672.97666    -2.51415    -1.14323    -1.52529
  Kinetic  1975.24385  1982.04836  2093.65371   -15.86264   -11.98463   -12.90513
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.27755   -19.58735     9.94238    -0.49000     0.09992    -0.09715
  in kB     -56.53486   -57.44342    29.15780    -1.43702     0.29303    -0.28490
  external pressure =      -28.27 kB  Pullay stress =        0.00 kB


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

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.125E+00 0.349E-01 0.192E+04   -.140E+00 -.470E-01 -.192E+04   0.967E-02 0.651E-02 -.120E+01   -.854E-06 0.142E-06 0.115E-03
   -.664E-01 0.820E-01 0.192E+04   0.139E+00 -.883E-01 -.192E+04   -.568E-01 0.461E-02 -.110E+01   0.925E-06 -.455E-06 0.114E-03
   0.769E-01 -.110E+00 0.192E+04   -.371E-01 0.149E+00 -.192E+04   -.183E-01 -.312E-01 -.127E+01   -.686E-06 0.842E-06 0.117E-03
   -.753E-02 0.330E-02 0.192E+04   0.342E-01 -.129E-01 -.192E+04   -.382E-01 0.146E-02 -.207E+01   0.611E-06 -.519E-06 0.117E-03
   0.489E+00 0.244E+01 0.216E+03   -.496E+00 -.275E+01 -.215E+03   0.210E-01 0.268E+00 0.100E+01   0.105E-04 0.285E-05 0.201E-03
   0.471E+00 -.934E+00 0.216E+03   -.425E+00 0.908E+00 -.216E+03   -.589E-01 0.514E-01 0.105E+01   -.104E-04 -.160E-05 0.200E-03
   -.257E+01 -.727E+00 0.214E+03   0.287E+01 0.940E+00 -.214E+03   -.257E+00 -.242E+00 0.100E+01   -.366E-05 -.677E-05 0.203E-03
   0.339E+01 -.748E+00 0.216E+03   -.360E+01 0.883E+00 -.215E+03   0.153E+00 -.109E+00 0.998E+00   0.365E-05 0.552E-05 0.196E-03
   0.153E+02 0.127E+02 -.133E+04   -.153E+02 -.126E+02 0.134E+04   -.245E-01 -.588E-01 -.109E+01   -.169E-05 -.135E-05 0.114E-03
   -.131E+02 0.451E+01 -.145E+04   0.130E+02 -.459E+01 0.145E+04   0.743E-01 0.798E-01 0.357E+00   0.137E-05 -.308E-05 0.138E-03
   -.783E+01 -.175E+02 -.145E+04   0.777E+01 0.177E+02 0.145E+04   0.589E-01 -.172E+00 0.115E+01   -.134E-05 0.282E-05 0.135E-03
   0.580E+01 -.741E+00 -.146E+04   -.575E+01 0.751E+00 0.146E+04   -.424E-01 -.552E-02 0.774E+00   0.290E-05 0.839E-06 0.132E-03
   0.123E+03 0.147E+03 -.127E+04   -.146E+03 -.175E+03 0.128E+04   0.238E+02 0.283E+02 -.660E+01   0.287E-04 -.960E-05 -.355E-04
   -.705E+02 -.162E+03 -.135E+04   0.523E+02 0.203E+03 0.136E+04   0.179E+02 -.412E+02 -.157E+02   0.259E-04 0.107E-04 -.767E-04
   -.881E+02 0.257E+02 -.218E+03   0.959E+02 -.291E+02 0.218E+03   -.762E+01 0.323E+01 -.297E+00   -.482E-05 0.253E-05 -.150E-04
 -----------------------------------------------------------------------------------------------
   -.339E+02 0.983E+01 0.229E+02   -.568E-13 -.355E-14 0.162E-11   0.339E+02 -.983E+01 -.229E+02   0.510E-04 0.286E-05 0.166E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.005331     -0.005615     -1.022064
      4.15779      0.80017      8.00000         0.015366     -0.001715     -0.938182
      2.77186      3.20067      8.00000         0.021519      0.007229     -1.058655
      5.54372      3.20067      8.00000        -0.011458     -0.008129     -1.481053
      5.54372      1.60033     10.26321         0.013574     -0.039986      1.197979
      2.77186      1.60033     10.26321        -0.012607      0.025192      1.008035
      6.92965      4.00083     10.26321         0.043226     -0.029077      1.178837
      4.15779      4.00083     10.26321        -0.057794      0.025550      1.116804
      5.49663      0.00501     12.75446        -0.000268      0.004824     -0.001771
      5.49948      4.80010     12.66157        -0.000431      0.003316     -0.001601
      6.88143      2.40146     12.67682        -0.001640      0.004782      0.000511
      4.11424      2.40399     12.66516        -0.001506      0.004748      0.000553
      8.24364      4.71278     14.77660         0.060573      0.000036      0.010928
      0.71539      0.92010     15.39450        -0.286677      0.180700      0.010044
      1.61167      0.52127     15.41902         0.223453     -0.171855     -0.020365
 -----------------------------------------------------------------------------------
    total drift:                               -0.000795      0.000376     -0.000467


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73697968 eV

  energy  without entropy=      -84.71285952  energy(sigma->0) =      -84.72491960
 d Force = 0.2803071E-02[ 0.774E-03, 0.483E-02]  d Energy = 0.2814955E-02-0.119E-04
 d Force = 0.9930859E+00[ 0.100E+01, 0.985E+00]  d Ewald  = 0.9932653E+00-0.179E-03
 


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


    POTLOK:  cpu time      2.3422: real time      2.3427


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


 Finite differences progress:
  Degree of freedom:   8/  9
  Displacement:        1/  2
  Total:              15/ 18
      MLFF:  cpu time      0.0006: real time      0.0016
    WAVPRE:  cpu time      0.3005: real time      0.3008
    FEWALD:  cpu time      0.0090: real time      0.0090
    ORTHCH:  cpu time      0.3049: real time      0.3050
     LOOP+:  cpu time     84.2064: real time     84.2531


--------------------------------------- Ionic step       17  -------------------------------------------




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


    POTLOK:  cpu time      0.1096: real time      0.1096
    SETDIJ:  cpu time      2.2034: real time      2.2039
     EDDAV:  cpu time      1.2716: real time      1.2720
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2784: real time      0.2785
    MIXING:  cpu time      0.0675: real time      0.0675
    --------------------------------------------
      LOOP:  cpu time      3.9311: real time      3.9321

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2670356E-04  (-0.2549568E-01)
 number of electron     133.0000013 magnetization       1.1240591
 augmentation part       38.4819028 magnetization       0.5807558

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009150 electrons x Angstroem
 Tr[quadrupol]      -643.345116

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.210785 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22532E-01    rms(broyden)= 0.22517E-01
  rms(prec ) = 0.23981E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78040477
  Ewald energy   TEWEN  =     28520.15211630
  -Hartree energ DENC   =    -38436.44663592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70164334
  PAW double counting   =     11455.98011774   -11151.45796344
  entropy T*S    EENTRO =        -0.02413767
  eigenvalues    EBANDS =      -483.99851076
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73700628 eV

  energy without entropy =      -84.71286862  energy(sigma->0) =      -84.72493745


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




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


    POTLOK:  cpu time      0.0886: real time      0.0887
    SETDIJ:  cpu time      2.2105: real time      2.2110
     EDDAV:  cpu time      1.3923: real time      1.3928
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2773: real time      0.2774
    MIXING:  cpu time      0.0683: real time      0.0683
    --------------------------------------------
      LOOP:  cpu time      4.0377: real time      4.0388

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) : 0.1761903E-04  (-0.2769193E-03)
 number of electron     133.0000013 magnetization       1.1236259
 augmentation part       38.4791923 magnetization       0.5823065

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012745 electrons x Angstroem
 Tr[quadrupol]      -643.364756

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000027 eV
 added-field ion interaction          0.293585 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15097E-01    rms(broyden)= 0.15084E-01
  rms(prec ) = 0.18104E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7400
  0.7400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.86319188
  Ewald energy   TEWEN  =     28520.15211630
  -Hartree energ DENC   =    -38436.60413150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.68244569
  PAW double counting   =     11454.72628840   -11150.19325849
  entropy T*S    EENTRO =        -0.02413436
  eigenvalues    EBANDS =      -483.91546596
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73698867 eV

  energy without entropy =      -84.71285431  energy(sigma->0) =      -84.72492149


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0990: real time      0.0991
    SETDIJ:  cpu time      2.2112: real time      2.2119
     EDDAV:  cpu time      1.3180: real time      1.3184
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2810: real time      0.2810
    MIXING:  cpu time      0.0693: real time      0.0693
    --------------------------------------------
      LOOP:  cpu time      3.9792: real time      3.9804

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.6258304E-03  (-0.4927586E-03)
 number of electron     133.0000013 magnetization       1.1236880
 augmentation part       38.4813963 magnetization       0.5777232

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004409 electrons x Angstroem
 Tr[quadrupol]      -643.350551

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction          0.101566 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21128E-01    rms(broyden)= 0.21125E-01
  rms(prec ) = 0.30627E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5799
  0.9190  0.2409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.67119581
  Ewald energy   TEWEN  =     28520.15211630
  -Hartree energ DENC   =    -38436.48638077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.68852475
  PAW double counting   =     11453.94286928   -11149.41373418
  entropy T*S    EENTRO =        -0.02387474
  eigenvalues    EBANDS =      -483.84429030
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73761450 eV

  energy without entropy =      -84.71373976  energy(sigma->0) =      -84.72567713


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1003: real time      0.1005
    SETDIJ:  cpu time      2.1977: real time      2.1984
     EDDAV:  cpu time      1.2895: real time      1.2900
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2808: real time      0.2808
    MIXING:  cpu time      0.0697: real time      0.0697
    --------------------------------------------
      LOOP:  cpu time      3.9387: real time      3.9401

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.7119472E-03  (-0.3855802E-03)
 number of electron     133.0000013 magnetization       1.1240552
 augmentation part       38.4819028 magnetization       0.5789413

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011078 electrons x Angstroem
 Tr[quadrupol]      -643.352402

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000020 eV
 added-field ion interaction          0.255176 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98798E-02    rms(broyden)= 0.98788E-02
  rms(prec ) = 0.11448E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6328
  1.2518  0.4619  0.1847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.82478910
  Ewald energy   TEWEN  =     28520.15211630
  -Hartree energ DENC   =    -38436.38002224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.68759325
  PAW double counting   =     11453.62373563   -11149.09421678
  entropy T*S    EENTRO =        -0.02429203
  eigenvalues    EBANDS =      -484.10256512
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73690255 eV

  energy without entropy =      -84.71261052  energy(sigma->0) =      -84.72475653


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




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


    POTLOK:  cpu time      0.1165: real time      0.1165
    SETDIJ:  cpu time      2.2051: real time      2.2058
     EDDAV:  cpu time      1.3147: real time      1.3157
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3020: real time      0.3020
    MIXING:  cpu time      0.0704: real time      0.0704
    --------------------------------------------
      LOOP:  cpu time      4.0093: real time      4.0111

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.3939887E-05  (-0.3108757E-04)
 number of electron     133.0000013 magnetization       1.1235841
 augmentation part       38.4808545 magnetization       0.5841349

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010013 electrons x Angstroem
 Tr[quadrupol]      -643.358036

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.230655 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95542E-02    rms(broyden)= 0.95539E-02
  rms(prec ) = 0.10013E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8612
  2.2408  0.7209  0.2965  0.1867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80027208
  Ewald energy   TEWEN  =     28520.15211630
  -Hartree energ DENC   =    -38436.53489989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.68570693
  PAW double counting   =     11453.21037704   -11148.67853763
  entropy T*S    EENTRO =        -0.02391608
  eigenvalues    EBANDS =      -483.92397672
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73689861 eV

  energy without entropy =      -84.71298253  energy(sigma->0) =      -84.72494057


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1030: real time      0.1030
    SETDIJ:  cpu time      2.1968: real time      2.1978
     EDDAV:  cpu time      1.3316: real time      1.3321
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2681: real time      0.2681
    MIXING:  cpu time      0.0705: real time      0.0705
    --------------------------------------------
      LOOP:  cpu time      3.9707: real time      3.9722

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.2883033E-05  (-0.7080309E-05)
 number of electron     133.0000013 magnetization       1.1236004
 augmentation part       38.4812151 magnetization       0.5797818

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010313 electrons x Angstroem
 Tr[quadrupol]      -643.356937

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.237568 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27945E-02    rms(broyden)= 0.27944E-02
  rms(prec ) = 0.30470E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8287
  2.4398  0.7289  0.4598  0.1836  0.3313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80718398
  Ewald energy   TEWEN  =     28520.15211630
  -Hartree energ DENC   =    -38436.49672783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.68515969
  PAW double counting   =     11452.62610795   -11148.09270434
  entropy T*S    EENTRO =        -0.02416245
  eigenvalues    EBANDS =      -483.96983414
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73690149 eV

  energy without entropy =      -84.71273904  energy(sigma->0) =      -84.72482027


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




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1002: real time      0.1003
    SETDIJ:  cpu time      2.1671: real time      2.1679
     EDDAV:  cpu time      1.3204: real time      1.3210
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2710: real time      0.2711
    MIXING:  cpu time      0.0858: real time      0.0858
    --------------------------------------------
      LOOP:  cpu time      3.9452: real time      3.9467

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.2785433E-05  (-0.1584473E-05)
 number of electron     133.0000013 magnetization       1.1235302
 augmentation part       38.4815378 magnetization       0.5805514

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010303 electrons x Angstroem
 Tr[quadrupol]      -643.356411

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.237346 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12543E-02    rms(broyden)= 0.12538E-02
  rms(prec ) = 0.14025E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7976
  2.4753  0.7104  0.7104  0.1844  0.3909  0.3139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80696184
  Ewald energy   TEWEN  =     28520.15211630
  -Hartree energ DENC   =    -38436.49528377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.68603874
  PAW double counting   =     11452.50359244   -11147.97037653
  entropy T*S    EENTRO =        -0.02409300
  eigenvalues    EBANDS =      -483.97181409
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73689871 eV

  energy without entropy =      -84.71280571  energy(sigma->0) =      -84.72485221


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




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1076: real time      0.1077
    SETDIJ:  cpu time      2.1807: real time      2.1830
     EDDAV:  cpu time      1.3729: real time      1.3748
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2827: real time      0.2828
    MIXING:  cpu time      0.0875: real time      0.0875
    --------------------------------------------
      LOOP:  cpu time      4.0320: real time      4.0365

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.1410030E-05  (-0.6442742E-06)
 number of electron     133.0000013 magnetization       1.1234806
 augmentation part       38.4814650 magnetization       0.5800236

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010324 electrons x Angstroem
 Tr[quadrupol]      -643.356778

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.237812 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75839E-03    rms(broyden)= 0.75824E-03
  rms(prec ) = 0.87204E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8556
  2.4917  1.3575  0.7696  0.1842  0.4928  0.3906  0.3026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80742798
  Ewald energy   TEWEN  =     28520.15211630
  -Hartree energ DENC   =    -38436.51029617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.68638393
  PAW double counting   =     11452.51189563   -11147.97865392
  entropy T*S    EENTRO =        -0.02412679
  eigenvalues    EBANDS =      -483.95760643
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73690012 eV

  energy without entropy =      -84.71277333  energy(sigma->0) =      -84.72483672


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




--------------------------------------- Iteration     17(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1145: real time      0.1146
    SETDIJ:  cpu time      2.2343: real time      2.2350
     EDDAV:  cpu time      1.3644: real time      1.3652
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3083: real time      0.3083
    MIXING:  cpu time      0.0876: real time      0.0876
    --------------------------------------------
      LOOP:  cpu time      4.1097: real time      4.1114

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.1838358E-05  (-0.1550185E-06)
 number of electron     133.0000013 magnetization       1.1234423
 augmentation part       38.4813268 magnetization       0.5801637

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010331 electrons x Angstroem
 Tr[quadrupol]      -643.357326

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.237988 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32028E-03    rms(broyden)= 0.32026E-03
  rms(prec ) = 0.35132E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8514
  2.5132  1.6661  0.7070  0.1842  0.5687  0.5006  0.3039  0.3674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80760336
  Ewald energy   TEWEN  =     28520.15211630
  -Hartree energ DENC   =    -38436.52877142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.68654357
  PAW double counting   =     11452.53444208   -11148.00105991
  entropy T*S    EENTRO =        -0.02410763
  eigenvalues    EBANDS =      -483.93962767
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73690195 eV

  energy without entropy =      -84.71279433  energy(sigma->0) =      -84.72484814


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




--------------------------------------- Iteration     17(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1144: real time      0.1145
    SETDIJ:  cpu time      2.2061: real time      2.2068
     EDDAV:  cpu time      1.2523: real time      1.2526
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2692: real time      0.2692
    MIXING:  cpu time      0.0907: real time      0.0907
    --------------------------------------------
      LOOP:  cpu time      3.9333: real time      3.9345

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1014574E-05  (-0.3419478E-07)
 number of electron     133.0000013 magnetization       1.1233939
 augmentation part       38.4813196 magnetization       0.5801171

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010369 electrons x Angstroem
 Tr[quadrupol]      -643.357508

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.238853 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23429E-03    rms(broyden)= 0.23428E-03
  rms(prec ) = 0.25714E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8870
  2.5821  1.9372  0.8468  0.8468  0.1842  0.5289  0.4016  0.3016  0.3536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80846848
  Ewald energy   TEWEN  =     28520.15211630
  -Hartree energ DENC   =    -38436.53404200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.68659537
  PAW double counting   =     11452.53555841   -11148.00222196
  entropy T*S    EENTRO =        -0.02410774
  eigenvalues    EBANDS =      -483.93522919
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73690297 eV

  energy without entropy =      -84.71279523  energy(sigma->0) =      -84.72484910


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




--------------------------------------- Iteration     17(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1083: real time      0.1083
    SETDIJ:  cpu time      2.1957: real time      2.1964
     EDDAV:  cpu time      1.1929: real time      1.1933
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2691: real time      0.2692
    MIXING:  cpu time      0.0918: real time      0.0918
    --------------------------------------------
      LOOP:  cpu time      3.8583: real time      3.8596

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.9670621E-06  (-0.2003719E-07)
 number of electron     133.0000013 magnetization       1.1233597
 augmentation part       38.4813453 magnetization       0.5800668

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010432 electrons x Angstroem
 Tr[quadrupol]      -643.357664

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.240311 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10952E-03    rms(broyden)= 0.10951E-03
  rms(prec ) = 0.13107E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9188
  2.6965  2.1503  1.1085  0.7528  0.7528  0.1842  0.4981  0.4042  0.3020  0.3391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80992700
  Ewald energy   TEWEN  =     28520.15211630
  -Hartree energ DENC   =    -38436.53805926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.68666100
  PAW double counting   =     11452.53534494   -11148.00210231
  entropy T*S    EENTRO =        -0.02410957
  eigenvalues    EBANDS =      -483.93264139
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73690394 eV

  energy without entropy =      -84.71279437  energy(sigma->0) =      -84.72484915


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




--------------------------------------- Iteration     17(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1087: real time      0.1090
    SETDIJ:  cpu time      2.1966: real time      2.1989
     EDDAV:  cpu time      1.1236: real time      1.1239
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3067: real time      0.3075
    MIXING:  cpu time      0.0803: real time      0.0807
    --------------------------------------------
      LOOP:  cpu time      3.8166: real time      3.8207

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.6205955E-06  (-0.4415513E-08)
 number of electron     133.0000013 magnetization       1.1233312
 augmentation part       38.4813574 magnetization       0.5800808

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010481 electrons x Angstroem
 Tr[quadrupol]      -643.357813

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.241424 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92402E-04    rms(broyden)= 0.92401E-04
  rms(prec ) = 0.12010E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9370
  2.7711  2.2123  1.4232  0.8272  0.8272  0.1842  0.5346  0.4864  0.4018  0.3019
  0.3369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81103977
  Ewald energy   TEWEN  =     28520.15211630
  -Hartree energ DENC   =    -38436.54168261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.68668455
  PAW double counting   =     11452.53834681   -11148.00514239
  entropy T*S    EENTRO =        -0.02410969
  eigenvalues    EBANDS =      -483.93011665
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73690456 eV

  energy without entropy =      -84.71279487  energy(sigma->0) =      -84.72484971


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




--------------------------------------- Iteration     17(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0904: real time      0.0909
    SETDIJ:  cpu time      2.2448: real time      2.2467
     EDDAV:  cpu time      1.0781: real time      1.0784
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2905: real time      0.2907
    MIXING:  cpu time      0.0810: real time      0.0810
    --------------------------------------------
      LOOP:  cpu time      3.7855: real time      3.7884

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.3075984E-06  (-0.1740158E-08)
 number of electron     133.0000013 magnetization       1.1233000
 augmentation part       38.4813523 magnetization       0.5800320

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010516 electrons x Angstroem
 Tr[quadrupol]      -643.357948

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.242253 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66350E-04    rms(broyden)= 0.66347E-04
  rms(prec ) = 0.10212E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9642
  2.8561  2.3048  1.6609  0.8537  0.8537  0.8665  0.1842  0.5059  0.4556  0.3019
  0.3881  0.3386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81186782
  Ewald energy   TEWEN  =     28520.15211630
  -Hartree energ DENC   =    -38436.54482466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.68668424
  PAW double counting   =     11452.54053222   -11148.00732211
  entropy T*S    EENTRO =        -0.02410969
  eigenvalues    EBANDS =      -483.92780834
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73690486 eV

  energy without entropy =      -84.71279518  energy(sigma->0) =      -84.72485002


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




--------------------------------------- Iteration     17(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1029: real time      0.1029
    SETDIJ:  cpu time      2.1954: real time      2.1959
     EDDAV:  cpu time      1.0359: real time      1.0363
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2797: real time      0.2798
    MIXING:  cpu time      0.0812: real time      0.0812
    --------------------------------------------
      LOOP:  cpu time      3.6958: real time      3.6967

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.2926754E-06  (-0.1717575E-08)
 number of electron     133.0000013 magnetization       1.1232810
 augmentation part       38.4813508 magnetization       0.5800215

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010548 electrons x Angstroem
 Tr[quadrupol]      -643.358071

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.242969 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34331E-04    rms(broyden)= 0.34331E-04
  rms(prec ) = 0.53228E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9714
  3.0044  2.4064  1.8027  1.0087  0.8602  0.8602  0.1842  0.5300  0.5300  0.3020
  0.4182  0.3840  0.3369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81258419
  Ewald energy   TEWEN  =     28520.15211630
  -Hartree energ DENC   =    -38436.54795046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.68670058
  PAW double counting   =     11452.54122629   -11148.00800989
  entropy T*S    EENTRO =        -0.02410873
  eigenvalues    EBANDS =      -483.92542280
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73690516 eV

  energy without entropy =      -84.71279642  energy(sigma->0) =      -84.72485079


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




--------------------------------------- Iteration     17(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0897: real time      0.0898
    SETDIJ:  cpu time      2.2021: real time      2.2029
     EDDAV:  cpu time      1.0600: real time      1.0603
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3057: real time      0.3060
    MIXING:  cpu time      0.0831: real time      0.0831
    --------------------------------------------
      LOOP:  cpu time      3.7412: real time      3.7427

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1473745E-06  (-0.4427564E-09)
 number of electron     133.0000013 magnetization       1.1232602
 augmentation part       38.4813512 magnetization       0.5800076

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010568 electrons x Angstroem
 Tr[quadrupol]      -643.358142

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.243439 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21966E-04    rms(broyden)= 0.21966E-04
  rms(prec ) = 0.34141E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9816
  3.1678  2.4577  1.9456  1.0767  0.8827  0.8827  0.7609  0.1842  0.5266  0.3019
  0.4409  0.4065  0.3373  0.3702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81305426
  Ewald energy   TEWEN  =     28520.15211630
  -Hartree energ DENC   =    -38436.54973098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.68671503
  PAW double counting   =     11452.54133186   -11148.00811737
  entropy T*S    EENTRO =        -0.02410847
  eigenvalues    EBANDS =      -483.92412528
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73690530 eV

  energy without entropy =      -84.71279684  energy(sigma->0) =      -84.72485107


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




--------------------------------------- Iteration     17(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0897: real time      0.0898
    SETDIJ:  cpu time      2.1911: real time      2.1942
     EDDAV:  cpu time      1.0381: real time      1.0386
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3019: real time      0.3020
    MIXING:  cpu time      0.0860: real time      0.0860
    --------------------------------------------
      LOOP:  cpu time      3.7075: real time      3.7112

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.1320295E-06  (-0.2103616E-09)
 number of electron     133.0000013 magnetization       1.1232371
 augmentation part       38.4813508 magnetization       0.5799844

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010592 electrons x Angstroem
 Tr[quadrupol]      -643.358215

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.244003 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19276E-04    rms(broyden)= 0.19276E-04
  rms(prec ) = 0.30122E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0159
  3.3953  2.5103  2.1905  1.1805  1.1805  0.8177  0.8177  0.1842  0.6012  0.4978
  0.4782  0.3019  0.3889  0.3366  0.3573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81361773
  Ewald energy   TEWEN  =     28520.15211630
  -Hartree energ DENC   =    -38436.55133531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.68672676
  PAW double counting   =     11452.54111377   -11148.00789851
  entropy T*S    EENTRO =        -0.02410846
  eigenvalues    EBANDS =      -483.92309707
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73690544 eV

  energy without entropy =      -84.71279698  energy(sigma->0) =      -84.72485121


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




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


    POTLOK:  cpu time      0.1117: real time      0.1118
    SETDIJ:  cpu time      2.2279: real time      2.2303
     EDDAV:  cpu time      1.0672: real time      1.0676
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3053: real time      0.3054
    MIXING:  cpu time      0.0914: real time      0.0914
    --------------------------------------------
      LOOP:  cpu time      3.8041: real time      3.8070

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1337758E-06  (-0.1658448E-09)
 number of electron     133.0000013 magnetization       1.1232147
 augmentation part       38.4813502 magnetization       0.5799651

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010621 electrons x Angstroem
 Tr[quadrupol]      -643.358297

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.244657 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18312E-04    rms(broyden)= 0.18312E-04
  rms(prec ) = 0.30004E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0521
  3.6789  2.5956  2.3276  1.3435  1.3435  0.8410  0.8410  0.7882  0.1842  0.5541
  0.5062  0.4480  0.3019  0.3892  0.3367  0.3542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81427185
  Ewald energy   TEWEN  =     28520.15211630
  -Hartree energ DENC   =    -38436.55291548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.68673474
  PAW double counting   =     11452.54067041   -11148.00745178
  entropy T*S    EENTRO =        -0.02410853
  eigenvalues    EBANDS =      -483.92218244
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73690557 eV

  energy without entropy =      -84.71279704  energy(sigma->0) =      -84.72485130


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




--------------------------------------- Iteration     17(  18)  ---------------------------------------


    POTLOK:  cpu time      0.1135: real time      0.1136
    SETDIJ:  cpu time      2.2115: real time      2.2122
     EDDAV:  cpu time      1.0370: real time      1.0373
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2746: real time      0.2746
    MIXING:  cpu time      0.0879: real time      0.0879
    --------------------------------------------
      LOOP:  cpu time      3.7251: real time      3.7263

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.1244043E-06  (-0.1220951E-09)
 number of electron     133.0000013 magnetization       1.1231971
 augmentation part       38.4813507 magnetization       0.5799476

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010645 electrons x Angstroem
 Tr[quadrupol]      -643.358369

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.245209 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13344E-04    rms(broyden)= 0.13344E-04
  rms(prec ) = 0.21395E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1019
  4.0776  2.7894  2.4271  1.7804  1.2951  0.8807  0.8807  0.8693  0.1842  0.6445
  0.5778  0.5043  0.4408  0.3019  0.3900  0.3366  0.3517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81482330
  Ewald energy   TEWEN  =     28520.15211630
  -Hartree energ DENC   =    -38436.55415070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.68674072
  PAW double counting   =     11452.54010792   -11148.00688873
  entropy T*S    EENTRO =        -0.02410846
  eigenvalues    EBANDS =      -483.92150540
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73690570 eV

  energy without entropy =      -84.71279724  energy(sigma->0) =      -84.72485147


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




--------------------------------------- Iteration     17(  19)  ---------------------------------------


    POTLOK:  cpu time      0.1098: real time      0.1099
    SETDIJ:  cpu time      2.1984: real time      2.1987
     EDDAV:  cpu time      1.0530: real time      1.0532
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.3618: real time      3.3625

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.9831274E-07  (-0.8300024E-10)
 number of electron     133.0000013 magnetization       1.1231971
 augmentation part       38.4813507 magnetization       0.5799476

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010663 electrons x Angstroem
 Tr[quadrupol]      -643.358428

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.245629 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81524355
  Ewald energy   TEWEN  =     28520.15211630
  -Hartree energ DENC   =    -38436.55511517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.68674548
  PAW double counting   =     11452.53990614   -11148.00668660
  entropy T*S    EENTRO =        -0.02410832
  eigenvalues    EBANDS =      -483.92096654
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73690579 eV

  energy without entropy =      -84.71279747  energy(sigma->0) =      -84.72485163


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.5486       2 -73.5670       3 -73.5660       4 -73.5785       5 -73.9397
       6 -73.7776       7 -73.9278       8 -73.9423       9 -74.4325      10 -73.4689
      11 -73.5008      12 -73.4428      13 -76.5404      14 -76.9629      15 -39.7471
 
 
 
 E-fermi :   0.2418     XC(G=0):  -5.8511     alpha+bet : -5.8264

 val. band max:        0.2202496525   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2418986222   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216489697
 Fermi energy:         0.2417933799

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9781      1.00000
      2     -16.2143      1.00000
      3      -9.0102      1.00000
      4      -8.1680      1.00000
      5      -7.3751      1.00000
      6      -6.8938      1.00000
      7      -6.4404      1.00000
      8      -6.4004      1.00000
      9      -6.3921      1.00000
     10      -6.2381      1.00000
     11      -6.1708      1.00000
     12      -6.1668      1.00000
     13      -6.0340      1.00000
     14      -5.7634      1.00000
     15      -5.7370      1.00000
     16      -5.7154      1.00000
     17      -5.6688      1.00000
     18      -5.5516      1.00000
     19      -5.5189      1.00000
     20      -5.3637      1.00000
     21      -4.2144      1.00000
     22      -3.9938      1.00000
     23      -3.9621      1.00000
     24      -3.7925      1.00000
     25      -3.7765      1.00000
     26      -3.7438      1.00000
     27      -3.5871      1.00000
     28      -3.4566      1.00000
     29      -3.4548      1.00000
     30      -3.1452      1.00000
     31      -3.1343      1.00000
     32      -3.0273      1.00000
     33      -3.0225      1.00000
     34      -2.9443      1.00000
     35      -2.7239      1.00000
     36      -2.7012      1.00000
     37      -2.6597      1.00000
     38      -2.5080      1.00000
     39      -2.2169      1.00000
     40      -2.0879      1.00000
     41      -1.9804      1.00000
     42      -1.4907      1.00000
     43      -1.3367      1.00000
     44      -1.2478      1.00000
     45      -1.2452      1.00000
     46      -1.2044      1.00000
     47      -1.1980      1.00000
     48      -1.1665      1.00000
     49      -1.0025      1.00000
     50      -0.8488      1.00000
     51      -0.6101      1.00000
     52      -0.5351      1.00000
     53      -0.3866      1.00000
     54      -0.1995      1.00000
     55      -0.1731      1.00000
     56      -0.0888      1.00000
     57      -0.0244      1.00000
     58      -0.0186      1.00000
     59       0.0453      1.00000
     60       0.0789      1.00000
     61       0.2202      0.72885
     62       0.2419      0.49881
     63       0.2517      0.38997
     64       0.4182      0.00000
     65       0.4270      0.00000
     66       0.5070      0.00000
     67       0.5667      0.00000
     68       0.5688      0.00000
     69       0.5714      0.00000
     70       0.6334      0.00000
     71       1.1628      0.00000
     72       1.2426      0.00000
     73       1.3637      0.00000
     74       1.6537      0.00000
     75       2.7471      0.00000
     76       2.8853      0.00000
     77       2.9405      0.00000
     78       2.9718      0.00000
     79       2.9796      0.00000
     80       3.0167      0.00000
     81       4.5445      0.00000
     82       5.4537      0.00000
     83       5.8502      0.00000
     84       5.9833      0.00000
     85       6.0563      0.00000
     86       6.1428      0.00000
     87       6.2340      0.00000
     88       6.3041      0.00000
     89       6.4970      0.00000
     90       6.5947      0.00000
     91       7.0009      0.00000
     92       7.0632      0.00000
     93       7.8383      0.00000
     94       7.9761      0.00000
     95       8.6944      0.00000
     96       9.3449      0.00000
     97       9.6694      0.00000
     98       9.9639      0.00000
     99      10.0970      0.00000
    100      10.5212      0.00000
    101      10.7910      0.00000
    102      10.9094      0.00000
    103      11.0267      0.00000
    104      11.2485      0.00000
    105      11.3092      0.00000
    106      11.3176      0.00000
    107      11.3890      0.00000
    108      11.6950      0.00000
    109      11.8049      0.00000
    110      11.9743      0.00000
    111      12.1648      0.00000
    112      12.2291      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9772      1.00000
      2     -16.2171      1.00000
      3      -8.1902      1.00000
      4      -7.1854      1.00000
      5      -7.1345      1.00000
      6      -6.2366      1.00000
      7      -5.9115      1.00000
      8      -5.8101      1.00000
      9      -5.6626      1.00000
     10      -5.5296      1.00000
     11      -5.4448      1.00000
     12      -5.3290      1.00000
     13      -5.2939      1.00000
     14      -5.1529      1.00000
     15      -5.0981      1.00000
     16      -4.8510      1.00000
     17      -4.8280      1.00000
     18      -4.6086      1.00000
     19      -4.5361      1.00000
     20      -4.4381      1.00000
     21      -4.4100      1.00000
     22      -4.1030      1.00000
     23      -4.0693      1.00000
     24      -4.0070      1.00000
     25      -3.9701      1.00000
     26      -3.8893      1.00000
     27      -3.8404      1.00000
     28      -3.6071      1.00000
     29      -3.5290      1.00000
     30      -3.4109      1.00000
     31      -3.2665      1.00000
     32      -3.2043      1.00000
     33      -3.1668      1.00000
     34      -3.1095      1.00000
     35      -3.0178      1.00000
     36      -2.9378      1.00000
     37      -2.8767      1.00000
     38      -2.8437      1.00000
     39      -2.7772      1.00000
     40      -2.7435      1.00000
     41      -2.7167      1.00000
     42      -2.6114      1.00000
     43      -2.4752      1.00000
     44      -2.4345      1.00000
     45      -2.3600      1.00000
     46      -2.0660      1.00000
     47      -1.9856      1.00000
     48      -1.9730      1.00000
     49      -1.8842      1.00000
     50      -1.6988      1.00000
     51      -1.6686      1.00000
     52      -1.5663      1.00000
     53      -1.5598      1.00000
     54      -1.4560      1.00000
     55      -1.4096      1.00000
     56      -1.2923      1.00000
     57      -1.2725      1.00000
     58      -1.1452      1.00000
     59      -0.9757      1.00000
     60      -0.8353      1.00000
     61      -0.7319      1.00000
     62      -0.6584      1.00000
     63      -0.5980      1.00000
     64      -0.4235      1.00000
     65      -0.3045      1.00000
     66      -0.0398      1.00000
     67      -0.0074      1.00000
     68       0.1356      0.99867
     69       0.2190      0.74001
     70       0.2887      0.09249
     71       0.6742      0.00000
     72       1.6268      0.00000
     73       2.1824      0.00000
     74       2.2476      0.00000
     75       2.2858      0.00000
     76       3.0649      0.00000
     77       3.1498      0.00000
     78       4.4668      0.00000
     79       4.8179      0.00000
     80       4.9826      0.00000
     81       5.0299      0.00000
     82       5.7598      0.00000
     83       6.2553      0.00000
     84       7.0405      0.00000
     85       7.4144      0.00000
     86       7.5569      0.00000
     87       7.6274      0.00000
     88       7.6424      0.00000
     89       7.7011      0.00000
     90       8.1154      0.00000
     91       8.1696      0.00000
     92       8.1989      0.00000
     93       8.3529      0.00000
     94       8.8765      0.00000
     95       9.0746      0.00000
     96       9.5832      0.00000
     97       9.6468      0.00000
     98       9.6893      0.00000
     99       9.7782      0.00000
    100       9.9996      0.00000
    101      10.1049      0.00000
    102      10.1775      0.00000
    103      10.5525      0.00000
    104      10.7665      0.00000
    105      10.9392      0.00000
    106      11.1719      0.00000
    107      11.6223      0.00000
    108      11.6665      0.00000
    109      11.9009      0.00000
    110      12.2445      0.00000
    111      12.4761      0.00000
    112      12.6204      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9766      1.00000
      2     -16.2233      1.00000
      3      -8.1681      1.00000
      4      -7.1717      1.00000
      5      -7.1327      1.00000
      6      -6.1888      1.00000
      7      -5.9159      1.00000
      8      -5.8576      1.00000
      9      -5.5790      1.00000
     10      -5.4934      1.00000
     11      -5.4376      1.00000
     12      -5.3254      1.00000
     13      -5.3236      1.00000
     14      -5.1632      1.00000
     15      -5.1178      1.00000
     16      -4.8497      1.00000
     17      -4.8291      1.00000
     18      -4.5925      1.00000
     19      -4.5373      1.00000
     20      -4.4463      1.00000
     21      -4.4198      1.00000
     22      -4.1269      1.00000
     23      -4.0476      1.00000
     24      -4.0152      1.00000
     25      -3.9609      1.00000
     26      -3.9378      1.00000
     27      -3.8423      1.00000
     28      -3.6533      1.00000
     29      -3.5276      1.00000
     30      -3.4416      1.00000
     31      -3.2847      1.00000
     32      -3.2151      1.00000
     33      -3.1978      1.00000
     34      -3.1409      1.00000
     35      -3.0277      1.00000
     36      -2.8820      1.00000
     37      -2.8481      1.00000
     38      -2.7987      1.00000
     39      -2.7737      1.00000
     40      -2.7505      1.00000
     41      -2.7254      1.00000
     42      -2.5986      1.00000
     43      -2.5019      1.00000
     44      -2.4243      1.00000
     45      -2.3386      1.00000
     46      -2.0057      1.00000
     47      -1.9850      1.00000
     48      -1.9309      1.00000
     49      -1.8214      1.00000
     50      -1.7706      1.00000
     51      -1.6532      1.00000
     52      -1.5686      1.00000
     53      -1.5478      1.00000
     54      -1.4653      1.00000
     55      -1.4424      1.00000
     56      -1.3922      1.00000
     57      -1.2847      1.00000
     58      -1.1497      1.00000
     59      -1.1111      1.00000
     60      -0.7181      1.00000
     61      -0.7050      1.00000
     62      -0.6539      1.00000
     63      -0.5984      1.00000
     64      -0.4674      1.00000
     65      -0.2894      1.00000
     66      -0.0540      1.00000
     67       0.0062      1.00000
     68       0.1131      0.99986
     69       0.1932      0.91556
     70       0.3098      0.02716
     71       0.6448      0.00000
     72       1.6588      0.00000
     73       2.2206      0.00000
     74       2.2684      0.00000
     75       2.2975      0.00000
     76       3.1078      0.00000
     77       3.1479      0.00000
     78       4.2715      0.00000
     79       4.7589      0.00000
     80       4.9167      0.00000
     81       5.0863      0.00000
     82       5.7926      0.00000
     83       6.3694      0.00000
     84       6.8553      0.00000
     85       7.4310      0.00000
     86       7.5897      0.00000
     87       7.6481      0.00000
     88       7.6871      0.00000
     89       7.6997      0.00000
     90       8.0022      0.00000
     91       8.1400      0.00000
     92       8.2066      0.00000
     93       8.4867      0.00000
     94       8.8158      0.00000
     95       9.1667      0.00000
     96       9.5458      0.00000
     97       9.6382      0.00000
     98       9.6736      0.00000
     99       9.7671      0.00000
    100       9.9867      0.00000
    101      10.0859      0.00000
    102      10.3312      0.00000
    103      10.5401      0.00000
    104      10.7799      0.00000
    105      11.0028      0.00000
    106      11.3034      0.00000
    107      11.5054      0.00000
    108      11.7880      0.00000
    109      11.9263      0.00000
    110      12.2799      0.00000
    111      12.5681      0.00000
    112      12.6585      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9769      1.00000
      2     -16.2196      1.00000
      3      -8.1835      1.00000
      4      -7.1666      1.00000
      5      -7.1393      1.00000
      6      -6.2005      1.00000
      7      -5.8982      1.00000
      8      -5.8645      1.00000
      9      -5.6373      1.00000
     10      -5.5064      1.00000
     11      -5.4187      1.00000
     12      -5.3244      1.00000
     13      -5.2921      1.00000
     14      -5.1402      1.00000
     15      -5.1017      1.00000
     16      -4.8503      1.00000
     17      -4.8271      1.00000
     18      -4.6146      1.00000
     19      -4.5455      1.00000
     20      -4.4504      1.00000
     21      -4.4122      1.00000
     22      -4.0969      1.00000
     23      -4.0728      1.00000
     24      -4.0096      1.00000
     25      -3.9663      1.00000
     26      -3.9180      1.00000
     27      -3.8568      1.00000
     28      -3.6238      1.00000
     29      -3.5401      1.00000
     30      -3.4242      1.00000
     31      -3.2831      1.00000
     32      -3.2099      1.00000
     33      -3.1854      1.00000
     34      -3.1312      1.00000
     35      -3.0197      1.00000
     36      -2.8801      1.00000
     37      -2.8583      1.00000
     38      -2.8393      1.00000
     39      -2.7759      1.00000
     40      -2.7578      1.00000
     41      -2.7307      1.00000
     42      -2.6018      1.00000
     43      -2.4932      1.00000
     44      -2.4325      1.00000
     45      -2.3404      1.00000
     46      -2.0555      1.00000
     47      -1.9843      1.00000
     48      -1.9702      1.00000
     49      -1.8475      1.00000
     50      -1.6933      1.00000
     51      -1.6367      1.00000
     52      -1.5834      1.00000
     53      -1.5589      1.00000
     54      -1.4566      1.00000
     55      -1.4201      1.00000
     56      -1.3919      1.00000
     57      -1.2803      1.00000
     58      -1.1523      1.00000
     59      -1.0896      1.00000
     60      -0.7496      1.00000
     61      -0.6983      1.00000
     62      -0.6405      1.00000
     63      -0.5947      1.00000
     64      -0.4325      1.00000
     65      -0.3316      1.00000
     66      -0.0412      1.00000
     67       0.0109      1.00000
     68       0.1229      0.99961
     69       0.2097      0.81827
     70       0.3049      0.03706
     71       0.6285      0.00000
     72       1.7010      0.00000
     73       2.1766      0.00000
     74       2.2397      0.00000
     75       2.2928      0.00000
     76       3.0902      0.00000
     77       3.1572      0.00000
     78       4.4153      0.00000
     79       4.6729      0.00000
     80       4.9264      0.00000
     81       5.1202      0.00000
     82       5.6530      0.00000
     83       6.3359      0.00000
     84       6.9609      0.00000
     85       7.4898      0.00000
     86       7.5403      0.00000
     87       7.6073      0.00000
     88       7.6577      0.00000
     89       7.7260      0.00000
     90       8.0744      0.00000
     91       8.1667      0.00000
     92       8.1945      0.00000
     93       8.5326      0.00000
     94       8.9198      0.00000
     95       9.1332      0.00000
     96       9.5060      0.00000
     97       9.6420      0.00000
     98       9.7872      0.00000
     99       9.8270      0.00000
    100       9.9983      0.00000
    101      10.0591      0.00000
    102      10.3508      0.00000
    103      10.5248      0.00000
    104      10.8174      0.00000
    105      11.0900      0.00000
    106      11.3134      0.00000
    107      11.5466      0.00000
    108      11.6525      0.00000
    109      11.7349      0.00000
    110      12.2367      0.00000
    111      12.5180      0.00000
    112      12.6177      0.00000
 Fermi energy:         0.2417933799

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9712      1.00000
      2     -16.2029      1.00000
      3      -8.9949      1.00000
      4      -8.1621      1.00000
      5      -7.3679      1.00000
      6      -6.8483      1.00000
      7      -6.3737      1.00000
      8      -6.3181      1.00000
      9      -6.3052      1.00000
     10      -6.2074      1.00000
     11      -6.1389      1.00000
     12      -6.1338      1.00000
     13      -6.0117      1.00000
     14      -5.7422      1.00000
     15      -5.7183      1.00000
     16      -5.6836      1.00000
     17      -5.6494      1.00000
     18      -5.4948      1.00000
     19      -5.4633      1.00000
     20      -5.3279      1.00000
     21      -4.1968      1.00000
     22      -3.9711      1.00000
     23      -3.9397      1.00000
     24      -3.7293      1.00000
     25      -3.7152      1.00000
     26      -3.6785      1.00000
     27      -3.5008      1.00000
     28      -3.3392      1.00000
     29      -3.3354      1.00000
     30      -3.0983      1.00000
     31      -3.0826      1.00000
     32      -2.9966      1.00000
     33      -2.9947      1.00000
     34      -2.9028      1.00000
     35      -2.6606      1.00000
     36      -2.6316      1.00000
     37      -2.6072      1.00000
     38      -2.4773      1.00000
     39      -2.1878      1.00000
     40      -2.0630      1.00000
     41      -1.9518      1.00000
     42      -1.4558      1.00000
     43      -1.2600      1.00000
     44      -1.2038      1.00000
     45      -1.1772      1.00000
     46      -1.1551      1.00000
     47      -1.1361      1.00000
     48      -1.1224      1.00000
     49      -0.9288      1.00000
     50      -0.8095      1.00000
     51      -0.5764      1.00000
     52      -0.5099      1.00000
     53      -0.3482      1.00000
     54      -0.1311      1.00000
     55      -0.1084      1.00000
     56      -0.0369      1.00000
     57       0.0243      1.00000
     58       0.0299      1.00000
     59       0.1064      0.99994
     60       0.1446      0.99702
     61       0.3686      0.00017
     62       0.3747      0.00009
     63       0.3848      0.00003
     64       0.4597      0.00000
     65       0.4612      0.00000
     66       0.5585      0.00000
     67       0.6066      0.00000
     68       0.6461      0.00000
     69       0.6516      0.00000
     70       0.6600      0.00000
     71       1.1791      0.00000
     72       1.2491      0.00000
     73       1.3724      0.00000
     74       1.6693      0.00000
     75       2.7831      0.00000
     76       2.9301      0.00000
     77       2.9920      0.00000
     78       3.0057      0.00000
     79       3.0115      0.00000
     80       3.0665      0.00000
     81       4.5499      0.00000
     82       5.4576      0.00000
     83       5.8530      0.00000
     84       6.0006      0.00000
     85       6.0854      0.00000
     86       6.2018      0.00000
     87       6.2637      0.00000
     88       6.3297      0.00000
     89       6.5030      0.00000
     90       6.6422      0.00000
     91       7.0401      0.00000
     92       7.1111      0.00000
     93       7.8533      0.00000
     94       7.9898      0.00000
     95       8.7106      0.00000
     96       9.3536      0.00000
     97       9.6818      0.00000
     98       9.9749      0.00000
     99      10.1144      0.00000
    100      10.5311      0.00000
    101      10.8049      0.00000
    102      10.9225      0.00000
    103      11.0380      0.00000
    104      11.2593      0.00000
    105      11.3168      0.00000
    106      11.3234      0.00000
    107      11.3917      0.00000
    108      11.6992      0.00000
    109      11.8074      0.00000
    110      11.9724      0.00000
    111      12.1681      0.00000
    112      12.2224      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9703      1.00000
      2     -16.2056      1.00000
      3      -8.1847      1.00000
      4      -7.1657      1.00000
      5      -7.1125      1.00000
      6      -6.2261      1.00000
      7      -5.8927      1.00000
      8      -5.7886      1.00000
      9      -5.6380      1.00000
     10      -5.4770      1.00000
     11      -5.3904      1.00000
     12      -5.2845      1.00000
     13      -5.2562      1.00000
     14      -5.1065      1.00000
     15      -5.0544      1.00000
     16      -4.7661      1.00000
     17      -4.7296      1.00000
     18      -4.5501      1.00000
     19      -4.4937      1.00000
     20      -4.4054      1.00000
     21      -4.3726      1.00000
     22      -4.0723      1.00000
     23      -3.9986      1.00000
     24      -3.9434      1.00000
     25      -3.9170      1.00000
     26      -3.8328      1.00000
     27      -3.7768      1.00000
     28      -3.5617      1.00000
     29      -3.4752      1.00000
     30      -3.3811      1.00000
     31      -3.2293      1.00000
     32      -3.1560      1.00000
     33      -3.1402      1.00000
     34      -3.0650      1.00000
     35      -2.9917      1.00000
     36      -2.8977      1.00000
     37      -2.8361      1.00000
     38      -2.8131      1.00000
     39      -2.7399      1.00000
     40      -2.7069      1.00000
     41      -2.6885      1.00000
     42      -2.5636      1.00000
     43      -2.4299      1.00000
     44      -2.3666      1.00000
     45      -2.2813      1.00000
     46      -2.0162      1.00000
     47      -1.8925      1.00000
     48      -1.8656      1.00000
     49      -1.8398      1.00000
     50      -1.6527      1.00000
     51      -1.6348      1.00000
     52      -1.5388      1.00000
     53      -1.4981      1.00000
     54      -1.4206      1.00000
     55      -1.3557      1.00000
     56      -1.2492      1.00000
     57      -1.2325      1.00000
     58      -1.0869      1.00000
     59      -0.9131      1.00000
     60      -0.7871      1.00000
     61      -0.6719      1.00000
     62      -0.6110      1.00000
     63      -0.5153      1.00000
     64      -0.3708      1.00000
     65      -0.2478      1.00000
     66       0.0137      1.00000
     67       0.0510      1.00000
     68       0.2067      0.83974
     69       0.3413      0.00244
     70       0.3795      0.00005
     71       0.7215      0.00000
     72       1.6765      0.00000
     73       2.2350      0.00000
     74       2.3206      0.00000
     75       2.3475      0.00000
     76       3.0867      0.00000
     77       3.1861      0.00000
     78       4.4872      0.00000
     79       4.8400      0.00000
     80       5.0172      0.00000
     81       5.0589      0.00000
     82       5.7895      0.00000
     83       6.2631      0.00000
     84       7.0411      0.00000
     85       7.4186      0.00000
     86       7.5905      0.00000
     87       7.6441      0.00000
     88       7.6553      0.00000
     89       7.7115      0.00000
     90       8.1204      0.00000
     91       8.1826      0.00000
     92       8.2019      0.00000
     93       8.3730      0.00000
     94       8.9016      0.00000
     95       9.0860      0.00000
     96       9.5903      0.00000
     97       9.6527      0.00000
     98       9.6943      0.00000
     99       9.7930      0.00000
    100      10.0065      0.00000
    101      10.1087      0.00000
    102      10.1839      0.00000
    103      10.5615      0.00000
    104      10.7765      0.00000
    105      10.9278      0.00000
    106      11.1605      0.00000
    107      11.6315      0.00000
    108      11.6708      0.00000
    109      11.9058      0.00000
    110      12.2554      0.00000
    111      12.4891      0.00000
    112      12.6232      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9697      1.00000
      2     -16.2118      1.00000
      3      -8.1626      1.00000
      4      -7.1527      1.00000
      5      -7.1110      1.00000
      6      -6.1780      1.00000
      7      -5.8956      1.00000
      8      -5.8400      1.00000
      9      -5.5505      1.00000
     10      -5.4513      1.00000
     11      -5.3777      1.00000
     12      -5.2904      1.00000
     13      -5.2786      1.00000
     14      -5.1206      1.00000
     15      -5.0725      1.00000
     16      -4.7629      1.00000
     17      -4.7248      1.00000
     18      -4.5384      1.00000
     19      -4.4915      1.00000
     20      -4.4104      1.00000
     21      -4.3817      1.00000
     22      -4.1008      1.00000
     23      -3.9832      1.00000
     24      -3.9457      1.00000
     25      -3.9159      1.00000
     26      -3.8765      1.00000
     27      -3.7754      1.00000
     28      -3.6100      1.00000
     29      -3.4806      1.00000
     30      -3.3950      1.00000
     31      -3.2598      1.00000
     32      -3.1821      1.00000
     33      -3.1477      1.00000
     34      -3.0883      1.00000
     35      -2.9988      1.00000
     36      -2.8395      1.00000
     37      -2.8127      1.00000
     38      -2.7636      1.00000
     39      -2.7393      1.00000
     40      -2.7200      1.00000
     41      -2.6907      1.00000
     42      -2.5560      1.00000
     43      -2.4592      1.00000
     44      -2.3586      1.00000
     45      -2.2633      1.00000
     46      -1.9234      1.00000
     47      -1.8781      1.00000
     48      -1.8526      1.00000
     49      -1.7900      1.00000
     50      -1.7314      1.00000
     51      -1.5997      1.00000
     52      -1.5459      1.00000
     53      -1.4879      1.00000
     54      -1.4258      1.00000
     55      -1.4082      1.00000
     56      -1.3425      1.00000
     57      -1.2359      1.00000
     58      -1.0944      1.00000
     59      -1.0532      1.00000
     60      -0.6613      1.00000
     61      -0.6215      1.00000
     62      -0.6035      1.00000
     63      -0.5509      1.00000
     64      -0.4109      1.00000
     65      -0.2292      1.00000
     66      -0.0068      1.00000
     67       0.0687      1.00000
     68       0.1802      0.95917
     69       0.3145      0.01991
     70       0.3944      0.00001
     71       0.7040      0.00000
     72       1.7088      0.00000
     73       2.2751      0.00000
     74       2.3372      0.00000
     75       2.3552      0.00000
     76       3.1370      0.00000
     77       3.1754      0.00000
     78       4.2860      0.00000
     79       4.7846      0.00000
     80       4.9526      0.00000
     81       5.1169      0.00000
     82       5.8184      0.00000
     83       6.3804      0.00000
     84       6.8584      0.00000
     85       7.4361      0.00000
     86       7.5942      0.00000
     87       7.6805      0.00000
     88       7.6959      0.00000
     89       7.7231      0.00000
     90       7.9931      0.00000
     91       8.1617      0.00000
     92       8.2243      0.00000
     93       8.5066      0.00000
     94       8.8384      0.00000
     95       9.1737      0.00000
     96       9.5475      0.00000
     97       9.6446      0.00000
     98       9.6872      0.00000
     99       9.7790      0.00000
    100       9.9894      0.00000
    101      10.0954      0.00000
    102      10.3332      0.00000
    103      10.5453      0.00000
    104      10.7908      0.00000
    105      10.9959      0.00000
    106      11.2907      0.00000
    107      11.5064      0.00000
    108      11.7982      0.00000
    109      11.9360      0.00000
    110      12.2911      0.00000
    111      12.5685      0.00000
    112      12.6639      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9700      1.00000
      2     -16.2082      1.00000
      3      -8.1782      1.00000
      4      -7.1464      1.00000
      5      -7.1182      1.00000
      6      -6.1898      1.00000
      7      -5.8820      1.00000
      8      -5.8392      1.00000
      9      -5.6138      1.00000
     10      -5.4521      1.00000
     11      -5.3677      1.00000
     12      -5.2794      1.00000
     13      -5.2557      1.00000
     14      -5.0957      1.00000
     15      -5.0591      1.00000
     16      -4.7644      1.00000
     17      -4.7266      1.00000
     18      -4.5558      1.00000
     19      -4.5046      1.00000
     20      -4.4163      1.00000
     21      -4.3747      1.00000
     22      -4.0674      1.00000
     23      -4.0027      1.00000
     24      -3.9378      1.00000
     25      -3.9255      1.00000
     26      -3.8600      1.00000
     27      -3.7903      1.00000
     28      -3.5829      1.00000
     29      -3.4882      1.00000
     30      -3.3805      1.00000
     31      -3.2546      1.00000
     32      -3.1751      1.00000
     33      -3.1417      1.00000
     34      -3.0785      1.00000
     35      -2.9925      1.00000
     36      -2.8388      1.00000
     37      -2.8238      1.00000
     38      -2.8082      1.00000
     39      -2.7390      1.00000
     40      -2.7230      1.00000
     41      -2.6981      1.00000
     42      -2.5564      1.00000
     43      -2.4497      1.00000
     44      -2.3643      1.00000
     45      -2.2660      1.00000
     46      -2.0016      1.00000
     47      -1.8894      1.00000
     48      -1.8572      1.00000
     49      -1.8140      1.00000
     50      -1.6473      1.00000
     51      -1.5930      1.00000
     52      -1.5324      1.00000
     53      -1.5195      1.00000
     54      -1.4219      1.00000
     55      -1.3656      1.00000
     56      -1.3596      1.00000
     57      -1.2302      1.00000
     58      -1.0952      1.00000
     59      -1.0332      1.00000
     60      -0.6914      1.00000
     61      -0.6368      1.00000
     62      -0.5865      1.00000
     63      -0.5349      1.00000
     64      -0.3708      1.00000
     65      -0.2712      1.00000
     66       0.0091      1.00000
     67       0.0705      1.00000
     68       0.1901      0.92800
     69       0.3284      0.00713
     70       0.3944      0.00001
     71       0.6813      0.00000
     72       1.7516      0.00000
     73       2.2189      0.00000
     74       2.3198      0.00000
     75       2.3531      0.00000
     76       3.1159      0.00000
     77       3.1882      0.00000
     78       4.4336      0.00000
     79       4.6987      0.00000
     80       4.9558      0.00000
     81       5.1471      0.00000
     82       5.6850      0.00000
     83       6.3483      0.00000
     84       6.9635      0.00000
     85       7.4967      0.00000
     86       7.5442      0.00000
     87       7.6404      0.00000
     88       7.6775      0.00000
     89       7.7341      0.00000
     90       8.0650      0.00000
     91       8.1857      0.00000
     92       8.2166      0.00000
     93       8.5554      0.00000
     94       8.9424      0.00000
     95       9.1312      0.00000
     96       9.5195      0.00000
     97       9.6567      0.00000
     98       9.7874      0.00000
     99       9.8359      0.00000
    100      10.0106      0.00000
    101      10.0625      0.00000
    102      10.3486      0.00000
    103      10.5334      0.00000
    104      10.8274      0.00000
    105      11.0805      0.00000
    106      11.3052      0.00000
    107      11.5461      0.00000
    108      11.6600      0.00000
    109      11.7436      0.00000
    110      12.2493      0.00000
    111      12.5277      0.00000
    112      12.6189      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
 -6.622   0.004  -0.002  -0.007  -0.001  -6.721   0.003  -0.002
  0.004  -6.444   0.003  -0.003  -0.012   0.003  -6.548   0.003
 -0.002   0.003  -6.429   0.005  -0.002  -0.002   0.003  -6.534
 -0.007  -0.003   0.005  -6.446   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.621  -0.001  -0.012  -0.002
 -6.721   0.003  -0.002  -0.007  -0.001  -6.804   0.003  -0.002
  0.003  -6.548   0.003  -0.003  -0.012   0.003  -6.636   0.003
 -0.002   0.003  -6.534   0.005  -0.002  -0.002   0.003  -6.622
 -0.007  -0.003   0.005  -6.550   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.720  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.003  -0.086
 -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   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.603   0.004   0.003  -0.006   0.001  -6.703   0.004   0.003
  0.004  -6.429   0.004  -0.001  -0.011   0.004  -6.534   0.003
  0.003   0.004  -6.407   0.005   0.001   0.003   0.003  -6.512
 -0.006  -0.001   0.005  -6.429   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.604   0.001  -0.011   0.001
 -6.703   0.004   0.003  -0.006   0.001  -6.786   0.004   0.003
  0.004  -6.534   0.003  -0.001  -0.011   0.004  -6.622   0.003
  0.003   0.003  -6.512   0.005   0.001   0.003   0.003  -6.601
 -0.006  -0.001   0.005  -6.533   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.704   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.058
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -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   0.006   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
  2.541   0.008  -0.044  -0.187  -0.004  -1.707  -0.005   0.029   0.010   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.615   0.078  -0.072  -0.202  -0.004  -2.681  -0.050   0.049   0.032   0.030  -0.011  -0.278  -0.006  -0.001   0.021
 -0.044   0.078   4.489   0.112  -0.027   0.031  -0.051  -2.937  -0.073   0.019   1.051  -0.175  -0.002  -0.375  -0.002   0.000
 -0.187  -0.072   0.112   4.569   0.004   0.024   0.049  -0.071  -2.650  -0.001   0.040  -0.018  -0.001  -0.005  -0.279  -0.000
 -0.004  -0.202  -0.027   0.004   2.546   0.003   0.021   0.017  -0.003  -1.710  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.707  -0.004   0.031   0.024   0.003   2.464   0.002  -0.021   0.105  -0.002   0.002   0.001  -0.000  -0.002   0.055  -0.000
 -0.005  -2.681  -0.051   0.049   0.021   0.002   2.631   0.033  -0.034   0.099  -0.016   0.004   0.265   0.004   0.001  -0.019
  0.029  -0.050  -2.937  -0.071   0.017  -0.021   0.033   3.165   0.047  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.010   0.049  -0.073  -2.650  -0.003   0.105  -0.034   0.047   2.610   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.032   0.019  -0.001  -1.710  -0.002   0.099  -0.012   0.001   2.466   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.030   1.051   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.000   0.265   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.375  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.279   0.001   0.055   0.001   0.001   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   0.000  -0.000   0.003  -0.000  -0.019  -0.000   0.000  -0.003   0.000  -0.000  -0.014  -0.000   0.000   0.001
 -0.000   0.000   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.023   0.140   0.026   0.059  -0.116  -0.014  -0.085  -0.015  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.023   0.067   0.012   0.032   0.014  -0.015  -0.037  -0.007  -0.020  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.140   0.012   0.190   0.005   0.090  -0.094  -0.007  -0.111  -0.003  -0.060   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.032   0.005   0.086   0.008  -0.017  -0.020  -0.003  -0.050  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.059   0.014   0.090   0.008   0.119  -0.040  -0.008  -0.055  -0.005  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.015  -0.094  -0.017  -0.040   0.067   0.009   0.056   0.009   0.027  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.014  -0.037  -0.007  -0.020  -0.008   0.009   0.016   0.004   0.013   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.085  -0.007  -0.111  -0.003  -0.055   0.056   0.004   0.059   0.002   0.036  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.020  -0.003  -0.050  -0.005   0.009   0.013   0.002   0.024   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.060  -0.005  -0.072   0.027   0.005   0.036   0.003   0.038  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.020  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   0.001  -0.003   0.002   0.000   0.003  -0.001   0.002  -0.001   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)        -0.140        -0.037
    CHARGE:  cpu time      0.3834: real time      0.3835
    FORLOC:  cpu time      0.0140: real time      0.0140
    FORNL :  cpu time      1.8996: real time      1.9020
    STRESS:  cpu time      3.3448: real time      3.3491
    FORCOR:  cpu time      0.0469: real time      0.0470
    FORHAR:  cpu time      0.0091: real time      0.0091
    MIXING:  cpu time      0.1090: real time      0.1090
    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   289.56963   289.56963   289.56963
  Ewald   35308.06880 35301.79562-42089.72776   128.26629   103.18557   100.78504
  Hartree 37499.66214 37516.90701-36580.01139    76.88893    53.40891    48.08921
  E(xc)    -592.05560  -592.18792  -598.14926     0.17628     0.20763     0.21721
  Local  -75126.36628-75144.29302 76225.65673  -191.61680  -144.97776  -136.08979
  n-local    -3.28399    -2.05982    -3.79460     3.92331     1.36000     1.36314
  augment   629.34377   629.12438   672.95373    -2.49154    -1.13880    -1.52854
  Kinetic  1975.48391  1981.40457  2093.45474   -15.32838   -11.94176   -12.86783
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.57760   -19.73954     9.95182    -0.18192     0.10379    -0.03156
  in kB     -57.41481   -57.88972    29.18548    -0.53351     0.30438    -0.09254
  external pressure =      -28.71 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
 -----------------------------------------------------------------------------------------------
   0.126E+00 0.360E-01 0.192E+04   -.140E+00 -.468E-01 -.192E+04   0.945E-02 0.562E-02 -.120E+01   -.864E-06 -.536E-06 -.483E-03
   -.666E-01 0.820E-01 0.192E+04   0.139E+00 -.882E-01 -.192E+04   -.567E-01 0.444E-02 -.110E+01   0.880E-06 -.204E-05 -.478E-03
   0.761E-01 -.111E+00 0.192E+04   -.372E-01 0.148E+00 -.192E+04   -.178E-01 -.308E-01 -.127E+01   -.106E-05 0.191E-05 -.479E-03
   -.656E-02 0.298E-02 0.192E+04   0.344E-01 -.130E-01 -.192E+04   -.390E-01 0.163E-02 -.207E+01   0.103E-05 0.886E-06 -.478E-03
   0.486E+00 0.244E+01 0.216E+03   -.495E+00 -.275E+01 -.215E+03   0.222E-01 0.268E+00 0.100E+01   0.158E-04 -.137E-04 -.929E-03
   0.474E+00 -.936E+00 0.216E+03   -.427E+00 0.909E+00 -.216E+03   -.598E-01 0.521E-01 0.105E+01   -.163E-04 -.220E-05 -.940E-03
   -.257E+01 -.724E+00 0.214E+03   0.287E+01 0.938E+00 -.214E+03   -.257E+00 -.243E+00 0.100E+01   0.102E-04 -.125E-05 -.926E-03
   0.339E+01 -.749E+00 0.216E+03   -.360E+01 0.884E+00 -.215E+03   0.152E+00 -.108E+00 0.100E+01   -.103E-04 0.170E-04 -.937E-03
   0.154E+02 0.126E+02 -.133E+04   -.153E+02 -.126E+02 0.134E+04   -.276E-01 -.577E-01 -.109E+01   -.400E-05 -.676E-05 -.535E-03
   -.131E+02 0.444E+01 -.145E+04   0.131E+02 -.452E+01 0.145E+04   0.749E-01 0.833E-01 0.353E+00   0.537E-06 0.140E-05 -.549E-03
   -.785E+01 -.174E+02 -.145E+04   0.778E+01 0.176E+02 0.145E+04   0.607E-01 -.174E+00 0.116E+01   0.468E-05 0.298E-05 -.546E-03
   0.581E+01 -.680E+00 -.146E+04   -.577E+01 0.692E+00 0.146E+04   -.433E-01 -.758E-02 0.768E+00   -.346E-05 0.798E-06 -.540E-03
   0.123E+03 0.146E+03 -.127E+04   -.147E+03 -.175E+03 0.128E+04   0.237E+02 0.284E+02 -.658E+01   -.419E-04 -.245E-04 0.384E-04
   -.720E+02 -.163E+03 -.135E+04   0.554E+02 0.204E+03 0.136E+04   0.169E+02 -.415E+02 -.155E+02   0.146E-04 0.432E-04 0.183E-03
   -.862E+02 0.274E+02 -.218E+03   0.931E+02 -.305E+02 0.218E+03   -.718E+01 0.332E+01 -.267E+00   0.133E-04 -.272E-05 0.318E-04
 -----------------------------------------------------------------------------------------------
   -.332E+02 0.101E+02 0.228E+02   -.426E-13 0.391E-13 0.199E-11   0.332E+02 -.101E+02 -.228E+02   -.169E-04 0.144E-04 -.757E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.005221     -0.005141     -1.023054
      4.15779      0.80017      8.00000         0.015254     -0.001801     -0.937163
      2.77186      3.20067      8.00000         0.021124      0.006853     -1.059215
      5.54372      3.20067      8.00000        -0.011153     -0.008430     -1.480799
      5.54372      1.60033     10.26321         0.013766     -0.039835      1.197778
      2.77186      1.60033     10.26321        -0.012423      0.025397      1.007720
      6.92965      4.00083     10.26321         0.043318     -0.029133      1.178956
      4.15779      4.00083     10.26321        -0.058142      0.026224      1.116919
      5.49663      0.00501     12.75446         0.000276      0.004166     -0.000805
      5.49948      4.80010     12.66157        -0.001547      0.003365      0.001796
      6.88143      2.40146     12.67682        -0.001242      0.004378      0.000367
      4.11424      2.40399     12.66516        -0.001480      0.004353      0.000451
      8.24364      4.71278     14.77660        -0.061907      0.008792     -0.014323
      0.71539      0.92010     15.39450         0.276818     -0.178143     -0.010033
      1.61167      0.49127     15.41902        -0.217441      0.178957      0.021405
 -----------------------------------------------------------------------------------
    total drift:                               -0.000840      0.000433     -0.000468


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73690579 eV

  energy  without entropy=      -84.71279747  energy(sigma->0) =      -84.72485163
 d Force =-0.1065246E-03[-0.537E-02, 0.516E-02]  d Energy =-0.7388376E-04-0.326E-04
 d Force = 0.8944671E+00[ 0.915E+00, 0.874E+00]  d Ewald  = 0.8949726E+00-0.506E-03
 


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


    POTLOK:  cpu time      2.3497: real time      2.3506


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


 Finite differences progress:
  Degree of freedom:   8/  9
  Displacement:        2/  2
  Total:              16/ 18
      MLFF:  cpu time      0.0006: real time      0.0016
    WAVPRE:  cpu time      0.3095: real time      0.3098
    FEWALD:  cpu time      0.0087: real time      0.0088
    ORTHCH:  cpu time      0.2939: real time      0.2940
     LOOP+:  cpu time     84.5684: real time     84.6157


--------------------------------------- Ionic step       18  -------------------------------------------




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


    POTLOK:  cpu time      0.1276: real time      0.1277
    SETDIJ:  cpu time      2.1991: real time      2.2001
     EDDAV:  cpu time      1.2617: real time      1.2620
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2764: real time      0.2765
    MIXING:  cpu time      0.0663: real time      0.0663
    --------------------------------------------
      LOOP:  cpu time      3.9316: real time      3.9332

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1101112E-02  (-0.1278444E-01)
 number of electron     133.0000013 magnetization       1.1231933
 augmentation part       38.4832551 magnetization       0.5798179

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010676 electrons x Angstroem
 Tr[quadrupol]      -643.355495

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.245978 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13602E-01    rms(broyden)= 0.13587E-01
  rms(prec ) = 0.14233E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81559226
  Ewald energy   TEWEN  =     28517.32453354
  -Hartree energ DENC   =    -38433.50683405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.69344265
  PAW double counting   =     11452.53997564   -11148.00675587
  entropy T*S    EENTRO =        -0.02409621
  eigenvalues    EBANDS =      -484.14982411
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73800681 eV

  energy without entropy =      -84.71391060  energy(sigma->0) =      -84.72595870


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




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


    POTLOK:  cpu time      0.0874: real time      0.0875
    SETDIJ:  cpu time      2.1511: real time      2.1517
     EDDAV:  cpu time      1.3292: real time      1.3295
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2699: real time      0.2700
    MIXING:  cpu time      0.0816: real time      0.0816
    --------------------------------------------
      LOOP:  cpu time      3.9198: real time      3.9209

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.2500217E-04  (-0.9427703E-04)
 number of electron     133.0000013 magnetization       1.1234758
 augmentation part       38.4839459 magnetization       0.5789836

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009855 electrons x Angstroem
 Tr[quadrupol]      -643.352984

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.227054 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81530E-02    rms(broyden)= 0.81483E-02
  rms(prec ) = 0.88963E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9771
  0.9771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79667106
  Ewald energy   TEWEN  =     28517.32453354
  -Hartree energ DENC   =    -38433.58589997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70233745
  PAW double counting   =     11453.22932337   -11148.70041848
  entropy T*S    EENTRO =        -0.02411830
  eigenvalues    EBANDS =      -484.05641982
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73803181 eV

  energy without entropy =      -84.71391351  energy(sigma->0) =      -84.72597266


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1085: real time      0.1086
    SETDIJ:  cpu time      2.1556: real time      2.1562
     EDDAV:  cpu time      1.3037: real time      1.3040
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2793: real time      0.2794
    MIXING:  cpu time      0.0840: real time      0.0840
    --------------------------------------------
      LOOP:  cpu time      3.9317: real time      3.9328

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.1716702E-03  (-0.8855933E-04)
 number of electron     133.0000013 magnetization       1.1234171
 augmentation part       38.4828381 magnetization       0.5814682

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013606 electrons x Angstroem
 Tr[quadrupol]      -643.363397

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000031 eV
 added-field ion interaction          0.313482 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10260E-01    rms(broyden)= 0.10259E-01
  rms(prec ) = 0.14567E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7762
  1.2421  0.3104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.88308527
  Ewald energy   TEWEN  =     28517.32453354
  -Hartree energ DENC   =    -38433.74212071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70003830
  PAW double counting   =     11453.70744026   -11149.17708406
  entropy T*S    EENTRO =        -0.02418738
  eigenvalues    EBANDS =      -483.98586805
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73820348 eV

  energy without entropy =      -84.71401610  energy(sigma->0) =      -84.72610979


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1133: real time      0.1133
    SETDIJ:  cpu time      2.1970: real time      2.1976
     EDDAV:  cpu time      1.3183: real time      1.3187
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2892: real time      0.2893
    MIXING:  cpu time      0.0845: real time      0.0845
    --------------------------------------------
      LOOP:  cpu time      4.0030: real time      4.0041

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.1184394E-03  (-0.1198553E-03)
 number of electron     133.0000013 magnetization       1.1232394
 augmentation part       38.4827166 magnetization       0.5804889

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009927 electrons x Angstroem
 Tr[quadrupol]      -643.363127

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.228733 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65599E-02    rms(broyden)= 0.65591E-02
  rms(prec ) = 0.84245E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  1.6542  0.5196  0.1883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79835006
  Ewald energy   TEWEN  =     28517.32453354
  -Hartree energ DENC   =    -38433.82300026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70129070
  PAW double counting   =     11453.84120044   -11149.31152432
  entropy T*S    EENTRO =        -0.02398041
  eigenvalues    EBANDS =      -483.82091415
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73808504 eV

  energy without entropy =      -84.71410463  energy(sigma->0) =      -84.72609484


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




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


    POTLOK:  cpu time      0.1162: real time      0.1163
    SETDIJ:  cpu time      2.2021: real time      2.2028
     EDDAV:  cpu time      1.3588: real time      1.3591
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3225: real time      0.3226
    MIXING:  cpu time      0.0871: real time      0.0871
    --------------------------------------------
      LOOP:  cpu time      4.0874: real time      4.0886

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.2238773E-04  (-0.2304820E-04)
 number of electron     133.0000013 magnetization       1.1235254
 augmentation part       38.4833494 magnetization       0.5774242

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011554 electrons x Angstroem
 Tr[quadrupol]      -643.364303

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000022 eV
 added-field ion interaction          0.266220 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57200E-02    rms(broyden)= 0.57199E-02
  rms(prec ) = 0.60729E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8836
  2.3102  0.7408  0.2956  0.1875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.83583173
  Ewald energy   TEWEN  =     28517.32453354
  -Hartree energ DENC   =    -38433.81666377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70275645
  PAW double counting   =     11454.02432568   -11149.49611059
  entropy T*S    EENTRO =        -0.02424681
  eigenvalues    EBANDS =      -483.86444824
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73806265 eV

  energy without entropy =      -84.71381585  energy(sigma->0) =      -84.72593925


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1266: real time      0.1267
    SETDIJ:  cpu time      2.1903: real time      2.1907
     EDDAV:  cpu time      1.3280: real time      1.3285
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2733: real time      0.2734
    MIXING:  cpu time      0.0855: real time      0.0855
    --------------------------------------------
      LOOP:  cpu time      4.0044: real time      4.0053

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.6265902E-05  (-0.2646531E-05)
 number of electron     133.0000013 magnetization       1.1235427
 augmentation part       38.4830566 magnetization       0.5801340

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011587 electrons x Angstroem
 Tr[quadrupol]      -643.368335

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000022 eV
 added-field ion interaction          0.266967 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12693E-02    rms(broyden)= 0.12692E-02
  rms(prec ) = 0.13696E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8492
  2.4185  0.7611  0.5666  0.1833  0.3163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.83657828
  Ewald energy   TEWEN  =     28517.32453354
  -Hartree energ DENC   =    -38433.91076774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70305009
  PAW double counting   =     11454.18948183   -11149.66169646
  entropy T*S    EENTRO =        -0.02408689
  eigenvalues    EBANDS =      -483.77110839
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73805639 eV

  energy without entropy =      -84.71396950  energy(sigma->0) =      -84.72601294


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




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1094: real time      0.1095
    SETDIJ:  cpu time      2.1931: real time      2.1943
     EDDAV:  cpu time      1.3425: real time      1.3428
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2703: real time      0.2704
    MIXING:  cpu time      0.0869: real time      0.0869
    --------------------------------------------
      LOOP:  cpu time      4.0030: real time      4.0045

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.8194183E-07  (-0.4632848E-06)
 number of electron     133.0000013 magnetization       1.1236139
 augmentation part       38.4829504 magnetization       0.5798845

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011747 electrons x Angstroem
 Tr[quadrupol]      -643.370153

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000023 eV
 added-field ion interaction          0.270660 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65398E-03    rms(broyden)= 0.65370E-03
  rms(prec ) = 0.71509E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8602
  2.4492  1.0158  0.7965  0.1842  0.3195  0.3960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.84027089
  Ewald energy   TEWEN  =     28517.32453354
  -Hartree energ DENC   =    -38433.94134484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70273041
  PAW double counting   =     11454.20385284   -11149.67600091
  entropy T*S    EENTRO =        -0.02411594
  eigenvalues    EBANDS =      -483.74394182
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73805647 eV

  energy without entropy =      -84.71394053  energy(sigma->0) =      -84.72599850


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




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1148: real time      0.1149
    SETDIJ:  cpu time      2.1971: real time      2.1976
     EDDAV:  cpu time      1.3355: real time      1.3359
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2719: real time      0.2719
    MIXING:  cpu time      0.0885: real time      0.0885
    --------------------------------------------
      LOOP:  cpu time      4.0084: real time      4.0094

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.1236549E-05  (-0.1509306E-06)
 number of electron     133.0000013 magnetization       1.1236613
 augmentation part       38.4830379 magnetization       0.5801171

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011965 electrons x Angstroem
 Tr[quadrupol]      -643.371951

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000024 eV
 added-field ion interaction          0.275676 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51614E-03    rms(broyden)= 0.51611E-03
  rms(prec ) = 0.58659E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9302
  2.5140  1.8299  0.7841  0.1841  0.3058  0.4760  0.4178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.84528602
  Ewald energy   TEWEN  =     28517.32453354
  -Hartree energ DENC   =    -38433.96904002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70272953
  PAW double counting   =     11454.16568877   -11149.63792088
  entropy T*S    EENTRO =        -0.02410037
  eigenvalues    EBANDS =      -483.72119364
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73805770 eV

  energy without entropy =      -84.71395734  energy(sigma->0) =      -84.72600752


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




--------------------------------------- Iteration     18(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1097: real time      0.1097
    SETDIJ:  cpu time      2.1952: real time      2.1957
     EDDAV:  cpu time      1.3054: real time      1.3057
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2681: real time      0.2682
    MIXING:  cpu time      0.0894: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time      3.9684: real time      3.9694

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.1352520E-05  (-0.6138400E-07)
 number of electron     133.0000013 magnetization       1.1237072
 augmentation part       38.4830939 magnetization       0.5799720

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012211 electrons x Angstroem
 Tr[quadrupol]      -643.373862

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000025 eV
 added-field ion interaction          0.281344 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30590E-03    rms(broyden)= 0.30589E-03
  rms(prec ) = 0.46215E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9059
  2.5689  1.9029  0.7740  0.1840  0.5988  0.5347  0.3060  0.3777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.85095293
  Ewald energy   TEWEN  =     28517.32453354
  -Hartree energ DENC   =    -38434.00097974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70288185
  PAW double counting   =     11454.13839144   -11149.61069865
  entropy T*S    EENTRO =        -0.02411542
  eigenvalues    EBANDS =      -483.69498437
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73805906 eV

  energy without entropy =      -84.71394364  energy(sigma->0) =      -84.72600135


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




--------------------------------------- Iteration     18(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1118: real time      0.1119
    SETDIJ:  cpu time      2.1920: real time      2.1926
     EDDAV:  cpu time      1.2051: real time      1.2055
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2729: real time      0.2731
    MIXING:  cpu time      0.0909: real time      0.0909
    --------------------------------------------
      LOOP:  cpu time      3.8734: real time      3.8745

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.1093882E-05  (-0.1908863E-07)
 number of electron     133.0000013 magnetization       1.1237575
 augmentation part       38.4830841 magnetization       0.5800254

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012356 electrons x Angstroem
 Tr[quadrupol]      -643.375266

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000025 eV
 added-field ion interaction          0.284689 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23362E-03    rms(broyden)= 0.23361E-03
  rms(prec ) = 0.36142E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9305
  2.6673  1.9965  1.0992  0.7634  0.5656  0.1840  0.4292  0.3055  0.3640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.85429677
  Ewald energy   TEWEN  =     28517.32453354
  -Hartree energ DENC   =    -38434.02577357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70304634
  PAW double counting   =     11454.13289352   -11149.60518433
  entropy T*S    EENTRO =        -0.02411383
  eigenvalues    EBANDS =      -483.67371794
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73806015 eV

  energy without entropy =      -84.71394632  energy(sigma->0) =      -84.72600323


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




--------------------------------------- Iteration     18(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1098: real time      0.1098
    SETDIJ:  cpu time      2.1886: real time      2.1891
     EDDAV:  cpu time      1.0732: real time      1.0735
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2692: real time      0.2692
    MIXING:  cpu time      0.0924: real time      0.0923
    --------------------------------------------
      LOOP:  cpu time      3.7337: real time      3.7346

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.1243447E-05  (-0.8141483E-08)
 number of electron     133.0000013 magnetization       1.1238111
 augmentation part       38.4830595 magnetization       0.5800842

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012511 electrons x Angstroem
 Tr[quadrupol]      -643.376775

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000026 eV
 added-field ion interaction          0.288263 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14896E-03    rms(broyden)= 0.14896E-03
  rms(prec ) = 0.25523E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9565
  2.7586  2.1595  1.3432  0.7824  0.7824  0.1840  0.4946  0.4071  0.3060  0.3473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.85787052
  Ewald energy   TEWEN  =     28517.32453354
  -Hartree energ DENC   =    -38434.05141139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70316922
  PAW double counting   =     11454.12887182   -11149.60113362
  entropy T*S    EENTRO =        -0.02411202
  eigenvalues    EBANDS =      -483.65180881
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73806139 eV

  energy without entropy =      -84.71394938  energy(sigma->0) =      -84.72600539


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




--------------------------------------- Iteration     18(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1097: real time      0.1099
    SETDIJ:  cpu time      2.1899: real time      2.1905
     EDDAV:  cpu time      1.0756: real time      1.0761
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2830: real time      0.2830
    MIXING:  cpu time      0.0781: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time      3.7370: real time      3.7382

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.1459033E-05  (-0.5924619E-08)
 number of electron     133.0000013 magnetization       1.1238705
 augmentation part       38.4830524 magnetization       0.5801166

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012673 electrons x Angstroem
 Tr[quadrupol]      -643.378290

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000027 eV
 added-field ion interaction          0.291994 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10096E-03    rms(broyden)= 0.10096E-03
  rms(prec ) = 0.18085E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9789
  2.8519  2.3430  1.4395  1.0167  0.8361  0.1840  0.5275  0.5275  0.3987  0.3055
  0.3376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.86160116
  Ewald energy   TEWEN  =     28517.32453354
  -Hartree energ DENC   =    -38434.07488041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70326412
  PAW double counting   =     11454.12231909   -11149.59457889
  entropy T*S    EENTRO =        -0.02411119
  eigenvalues    EBANDS =      -483.63216963
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73806285 eV

  energy without entropy =      -84.71395166  energy(sigma->0) =      -84.72600726


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




--------------------------------------- Iteration     18(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0993: real time      0.0993
    SETDIJ:  cpu time      2.1914: real time      2.1921
     EDDAV:  cpu time      1.0555: real time      1.0558
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3057: real time      0.3059
    MIXING:  cpu time      0.0806: real time      0.0806
    --------------------------------------------
      LOOP:  cpu time      3.7331: real time      3.7344

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.1537461E-05  (-0.4261945E-08)
 number of electron     133.0000013 magnetization       1.1239443
 augmentation part       38.4830618 magnetization       0.5801957

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012837 electrons x Angstroem
 Tr[quadrupol]      -643.379759

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000027 eV
 added-field ion interaction          0.295764 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84089E-04    rms(broyden)= 0.84088E-04
  rms(prec ) = 0.14088E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0425
  3.2548  2.5130  1.5440  1.3572  0.8198  0.8198  0.1840  0.5250  0.4566  0.3055
  0.3907  0.3396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.86536987
  Ewald energy   TEWEN  =     28517.32453354
  -Hartree energ DENC   =    -38434.09595712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70335265
  PAW double counting   =     11454.11670222   -11149.58898413
  entropy T*S    EENTRO =        -0.02411103
  eigenvalues    EBANDS =      -483.61492975
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73806439 eV

  energy without entropy =      -84.71395336  energy(sigma->0) =      -84.72600887


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




--------------------------------------- Iteration     18(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0918
    SETDIJ:  cpu time      2.1873: real time      2.1882
     EDDAV:  cpu time      1.0741: real time      1.0744
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3054: real time      0.3063
    MIXING:  cpu time      0.0805: real time      0.0807
    --------------------------------------------
      LOOP:  cpu time      3.7397: real time      3.7421

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.2003719E-05  (-0.4296745E-08)
 number of electron     133.0000013 magnetization       1.1239863
 augmentation part       38.4830629 magnetization       0.5802061

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013050 electrons x Angstroem
 Tr[quadrupol]      -643.381621

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000028 eV
 added-field ion interaction          0.300679 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89711E-04    rms(broyden)= 0.89709E-04
  rms(prec ) = 0.14024E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0693
  3.6432  2.5557  1.5805  1.5805  0.8239  0.8239  0.7205  0.1840  0.5165  0.4436
  0.3055  0.3836  0.3388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.87028393
  Ewald energy   TEWEN  =     28517.32453354
  -Hartree energ DENC   =    -38434.12148754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70343938
  PAW double counting   =     11454.11356102   -11149.58585146
  entropy T*S    EENTRO =        -0.02411175
  eigenvalues    EBANDS =      -483.59439286
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73806639 eV

  energy without entropy =      -84.71395465  energy(sigma->0) =      -84.72601052


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




--------------------------------------- Iteration     18(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0896: real time      0.0897
    SETDIJ:  cpu time      2.1566: real time      2.1572
     EDDAV:  cpu time      1.0747: real time      1.0750
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2987: real time      0.2987
    MIXING:  cpu time      0.0823: real time      0.0823
    --------------------------------------------
      LOOP:  cpu time      3.7026: real time      3.7036

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1080451E-05  (-0.1638098E-08)
 number of electron     133.0000013 magnetization       1.1240399
 augmentation part       38.4830597 magnetization       0.5802572

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013152 electrons x Angstroem
 Tr[quadrupol]      -643.382595

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000029 eV
 added-field ion interaction          0.303023 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64491E-04    rms(broyden)= 0.64490E-04
  rms(prec ) = 0.10375E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1367
  4.3004  2.6143  2.0162  1.6051  1.0193  0.8418  0.8418  0.1840  0.5316  0.4951
  0.4380  0.3055  0.3823  0.3382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.87262806
  Ewald energy   TEWEN  =     28517.32453354
  -Hartree energ DENC   =    -38434.13377530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70347100
  PAW double counting   =     11454.11315352   -11149.58543290
  entropy T*S    EENTRO =        -0.02411104
  eigenvalues    EBANDS =      -483.58449371
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73806748 eV

  energy without entropy =      -84.71395643  energy(sigma->0) =      -84.72601195


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




--------------------------------------- Iteration     18(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0919
    SETDIJ:  cpu time      2.2025: real time      2.2050
     EDDAV:  cpu time      1.0377: real time      1.0393
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3120: real time      0.3121
    MIXING:  cpu time      0.0879: real time      0.0879
    --------------------------------------------
      LOOP:  cpu time      3.7327: real time      3.7370

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.1112094E-05  (-0.2337921E-08)
 number of electron     133.0000013 magnetization       1.1240645
 augmentation part       38.4830601 magnetization       0.5802781

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013263 electrons x Angstroem
 Tr[quadrupol]      -643.383775

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000029 eV
 added-field ion interaction          0.305576 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24026E-04    rms(broyden)= 0.24024E-04
  rms(prec ) = 0.37078E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1936
  5.1405  2.7279  2.3187  1.6161  1.1813  0.8570  0.8570  0.1840  0.6155  0.5160
  0.4677  0.3055  0.3380  0.3894  0.3894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.87518013
  Ewald energy   TEWEN  =     28517.32453354
  -Hartree energ DENC   =    -38434.14782216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70351444
  PAW double counting   =     11454.11344708   -11149.58572342
  entropy T*S    EENTRO =        -0.02411017
  eigenvalues    EBANDS =      -483.57304740
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73806859 eV

  energy without entropy =      -84.71395842  energy(sigma->0) =      -84.72601350


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




--------------------------------------- Iteration     18(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1121: real time      0.1122
    SETDIJ:  cpu time      2.1763: real time      2.1767
     EDDAV:  cpu time      1.1009: real time      1.1012
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2727: real time      0.2728
    MIXING:  cpu time      0.0863: real time      0.0863
    --------------------------------------------
      LOOP:  cpu time      3.7490: real time      3.7499

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.4544636E-06  (-0.7334240E-09)
 number of electron     133.0000013 magnetization       1.1240854
 augmentation part       38.4830597 magnetization       0.5802936

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013306 electrons x Angstroem
 Tr[quadrupol]      -643.384305

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000029 eV
 added-field ion interaction          0.306580 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12977E-04    rms(broyden)= 0.12972E-04
  rms(prec ) = 0.17068E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2437
  5.8286  2.9124  2.4552  1.7733  1.2745  0.9347  0.8260  0.8260  0.1840  0.5517
  0.5103  0.4412  0.3055  0.3850  0.3382  0.3528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.87618442
  Ewald energy   TEWEN  =     28517.32453354
  -Hartree energ DENC   =    -38434.15365294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70353240
  PAW double counting   =     11454.11391312   -11149.58618849
  entropy T*S    EENTRO =        -0.02410984
  eigenvalues    EBANDS =      -483.56824062
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73806904 eV

  energy without entropy =      -84.71395921  energy(sigma->0) =      -84.72601412


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




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


    POTLOK:  cpu time      0.1116: real time      0.1116
    SETDIJ:  cpu time      2.1917: real time      2.1924
     EDDAV:  cpu time      1.0246: real time      1.0250
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2749: real time      0.2750
    MIXING:  cpu time      0.0886: real time      0.0887
    --------------------------------------------
      LOOP:  cpu time      3.6921: real time      3.6933

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.4428803E-06  (-0.2217249E-09)
 number of electron     133.0000013 magnetization       1.1240944
 augmentation part       38.4830580 magnetization       0.5803009

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013331 electrons x Angstroem
 Tr[quadrupol]      -643.384723

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000029 eV
 added-field ion interaction          0.307152 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90618E-05    rms(broyden)= 0.90610E-05
  rms(prec ) = 0.13391E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2698
  6.2696  3.1433  2.5246  1.8999  1.2919  1.0290  0.8257  0.8257  0.1840  0.6609
  0.6076  0.5037  0.4417  0.3055  0.3856  0.3377  0.3509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.87675625
  Ewald energy   TEWEN  =     28517.32453354
  -Hartree energ DENC   =    -38434.15716162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70353323
  PAW double counting   =     11454.11508321   -11149.58735347
  entropy T*S    EENTRO =        -0.02410990
  eigenvalues    EBANDS =      -483.56531008
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73806948 eV

  energy without entropy =      -84.71395959  energy(sigma->0) =      -84.72601454


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




--------------------------------------- Iteration     18(  19)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1105
    SETDIJ:  cpu time      2.1937: real time      2.1944
     EDDAV:  cpu time      1.0808: real time      1.0812
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2918: real time      0.2918
    MIXING:  cpu time      0.0923: real time      0.0923
    --------------------------------------------
      LOOP:  cpu time      3.7697: real time      3.7709

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.2041270E-06  (-0.7456945E-10)
 number of electron     133.0000013 magnetization       1.1241029
 augmentation part       38.4830585 magnetization       0.5803063

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013333 electrons x Angstroem
 Tr[quadrupol]      -643.384900

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000029 eV
 added-field ion interaction          0.307207 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69711E-05    rms(broyden)= 0.69708E-05
  rms(prec ) = 0.11369E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3078
  6.6833  3.4321  2.5629  1.9559  1.2734  1.2734  0.9182  0.9182  0.8811  0.1840
  0.6062  0.5211  0.5211  0.4348  0.3055  0.3865  0.3380  0.3453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.87681147
  Ewald energy   TEWEN  =     28517.32453354
  -Hartree energ DENC   =    -38434.15816133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70352793
  PAW double counting   =     11454.11544142   -11149.58771071
  entropy T*S    EENTRO =        -0.02410988
  eigenvalues    EBANDS =      -483.56436148
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73806969 eV

  energy without entropy =      -84.71395980  energy(sigma->0) =      -84.72601475


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




--------------------------------------- Iteration     18(  20)  ---------------------------------------


    POTLOK:  cpu time      0.1117: real time      0.1118
    SETDIJ:  cpu time      2.1999: real time      2.2027
     EDDAV:  cpu time      1.0832: real time      1.0836
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3320: real time      0.3321
    MIXING:  cpu time      0.0993: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time      3.8268: real time      3.8302

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.1739681E-06  (-0.5892186E-10)
 number of electron     133.0000013 magnetization       1.1241088
 augmentation part       38.4830589 magnetization       0.5803123

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013329 electrons x Angstroem
 Tr[quadrupol]      -643.385065

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000029 eV
 added-field ion interaction          0.307116 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61669E-05    rms(broyden)= 0.61667E-05
  rms(prec ) = 0.10654E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3587
  7.1284  3.8427  2.6288  2.1573  1.8071  1.1394  1.1394  0.8589  0.8589  0.7061
  0.1840  0.5396  0.5396  0.3055  0.4687  0.4407  0.3858  0.3378  0.3463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.87672015
  Ewald energy   TEWEN  =     28517.32453354
  -Hartree energ DENC   =    -38434.15901337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70352189
  PAW double counting   =     11454.11565212   -11149.58792122
  entropy T*S    EENTRO =        -0.02410983
  eigenvalues    EBANDS =      -483.56341250
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73806986 eV

  energy without entropy =      -84.71396003  energy(sigma->0) =      -84.72601495


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




--------------------------------------- Iteration     18(  21)  ---------------------------------------


    POTLOK:  cpu time      0.1133: real time      0.1135
    SETDIJ:  cpu time      2.2391: real time      2.2415
     EDDAV:  cpu time      1.0777: real time      1.0782
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2721: real time      0.2722
    MIXING:  cpu time      0.0937: real time      0.0937
    --------------------------------------------
      LOOP:  cpu time      3.7966: real time      3.7997

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.1081498E-06  (-0.3242744E-10)
 number of electron     133.0000013 magnetization       1.1241133
 augmentation part       38.4830588 magnetization       0.5803163

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013322 electrons x Angstroem
 Tr[quadrupol]      -643.385189

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000029 eV
 added-field ion interaction          0.306951 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59409E-05    rms(broyden)= 0.59408E-05
  rms(prec ) = 0.10320E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3735
  7.1603  4.2037  2.7032  2.3256  1.9020  1.2043  1.2043  0.8505  0.8505  0.8688
  0.1840  0.6416  0.5875  0.5096  0.3055  0.4605  0.4378  0.3858  0.3378  0.3464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.87655504
  Ewald energy   TEWEN  =     28517.32453354
  -Hartree energ DENC   =    -38434.15975516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70351871
  PAW double counting   =     11454.11573463   -11149.58800324
  entropy T*S    EENTRO =        -0.02410984
  eigenvalues    EBANDS =      -483.56250301
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73806997 eV

  energy without entropy =      -84.71396013  energy(sigma->0) =      -84.72601505


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




--------------------------------------- Iteration     18(  22)  ---------------------------------------


    POTLOK:  cpu time      0.1102: real time      0.1102
    SETDIJ:  cpu time      2.1854: real time      2.1860
     EDDAV:  cpu time      1.0526: real time      1.0529
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.3489: real time      3.3497

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.6624759E-07  (-0.1655415E-10)
 number of electron     133.0000013 magnetization       1.1241133
 augmentation part       38.4830588 magnetization       0.5803163

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013314 electrons x Angstroem
 Tr[quadrupol]      -643.385290

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000029 eV
 added-field ion interaction          0.306771 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.87637467
  Ewald energy   TEWEN  =     28517.32453354
  -Hartree energ DENC   =    -38434.16047387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70351790
  PAW double counting   =     11454.11572653   -11149.58799445
  entropy T*S    EENTRO =        -0.02410984
  eigenvalues    EBANDS =      -483.56160387
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73807004 eV

  energy without entropy =      -84.71396019  energy(sigma->0) =      -84.72601512


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.5450       2 -73.5634       3 -73.5623       4 -73.5749       5 -73.9363
       6 -73.7741       7 -73.9244       8 -73.9387       9 -74.4293      10 -73.4650
      11 -73.4971      12 -73.4391      13 -76.5420      14 -76.9561      15 -39.8186
 
 
 
 E-fermi :   0.2453     XC(G=0):  -5.8561     alpha+bet : -5.8259

 val. band max:        0.2237703629   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2454296072   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216592443
 Fermi energy:         0.2453148584

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9760      1.00000
      2     -16.2529      1.00000
      3      -9.0077      1.00000
      4      -8.1988      1.00000
      5      -7.3739      1.00000
      6      -6.8903      1.00000
      7      -6.4361      1.00000
      8      -6.3963      1.00000
      9      -6.3884      1.00000
     10      -6.2300      1.00000
     11      -6.1671      1.00000
     12      -6.1633      1.00000
     13      -6.0171      1.00000
     14      -5.7588      1.00000
     15      -5.7334      1.00000
     16      -5.7102      1.00000
     17      -5.6651      1.00000
     18      -5.5481      1.00000
     19      -5.5138      1.00000
     20      -5.3582      1.00000
     21      -4.2096      1.00000
     22      -3.9901      1.00000
     23      -3.9587      1.00000
     24      -3.7889      1.00000
     25      -3.7730      1.00000
     26      -3.7401      1.00000
     27      -3.5836      1.00000
     28      -3.4531      1.00000
     29      -3.4513      1.00000
     30      -3.1416      1.00000
     31      -3.1307      1.00000
     32      -3.0237      1.00000
     33      -3.0189      1.00000
     34      -2.9408      1.00000
     35      -2.7201      1.00000
     36      -2.6977      1.00000
     37      -2.6562      1.00000
     38      -2.5053      1.00000
     39      -2.2131      1.00000
     40      -2.0842      1.00000
     41      -1.9773      1.00000
     42      -1.4877      1.00000
     43      -1.3340      1.00000
     44      -1.2441      1.00000
     45      -1.2417      1.00000
     46      -1.2008      1.00000
     47      -1.1944      1.00000
     48      -1.1628      1.00000
     49      -1.0005      1.00000
     50      -0.8460      1.00000
     51      -0.6066      1.00000
     52      -0.5320      1.00000
     53      -0.3821      1.00000
     54      -0.1961      1.00000
     55      -0.1697      1.00000
     56      -0.0852      1.00000
     57      -0.0206      1.00000
     58      -0.0150      1.00000
     59       0.0489      1.00000
     60       0.0824      1.00000
     61       0.2238      0.72886
     62       0.2454      0.49871
     63       0.2551      0.39053
     64       0.4218      0.00000
     65       0.4306      0.00000
     66       0.5095      0.00000
     67       0.5703      0.00000
     68       0.5724      0.00000
     69       0.5750      0.00000
     70       0.6371      0.00000
     71       1.1669      0.00000
     72       1.2459      0.00000
     73       1.3675      0.00000
     74       1.6594      0.00000
     75       2.7508      0.00000
     76       2.8888      0.00000
     77       2.9443      0.00000
     78       2.9753      0.00000
     79       2.9832      0.00000
     80       3.0204      0.00000
     81       4.5328      0.00000
     82       5.4521      0.00000
     83       5.8493      0.00000
     84       5.9881      0.00000
     85       6.0603      0.00000
     86       6.1463      0.00000
     87       6.2385      0.00000
     88       6.3076      0.00000
     89       6.4890      0.00000
     90       6.5976      0.00000
     91       7.0015      0.00000
     92       7.0663      0.00000
     93       7.8351      0.00000
     94       7.9758      0.00000
     95       8.6902      0.00000
     96       9.3597      0.00000
     97       9.6724      0.00000
     98       9.9656      0.00000
     99      10.0976      0.00000
    100      10.5184      0.00000
    101      10.7893      0.00000
    102      10.9080      0.00000
    103      11.0204      0.00000
    104      11.2469      0.00000
    105      11.3107      0.00000
    106      11.3178      0.00000
    107      11.3822      0.00000
    108      11.6873      0.00000
    109      11.8005      0.00000
    110      11.9636      0.00000
    111      12.1631      0.00000
    112      12.2141      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9751      1.00000
      2     -16.2556      1.00000
      3      -8.2229      1.00000
      4      -7.1821      1.00000
      5      -7.1314      1.00000
      6      -6.2193      1.00000
      7      -5.9065      1.00000
      8      -5.8001      1.00000
      9      -5.6572      1.00000
     10      -5.5255      1.00000
     11      -5.4406      1.00000
     12      -5.3255      1.00000
     13      -5.2901      1.00000
     14      -5.1495      1.00000
     15      -5.0946      1.00000
     16      -4.8474      1.00000
     17      -4.8245      1.00000
     18      -4.6050      1.00000
     19      -4.5322      1.00000
     20      -4.4346      1.00000
     21      -4.4063      1.00000
     22      -4.0998      1.00000
     23      -4.0656      1.00000
     24      -4.0034      1.00000
     25      -3.9663      1.00000
     26      -3.8861      1.00000
     27      -3.8369      1.00000
     28      -3.6031      1.00000
     29      -3.5250      1.00000
     30      -3.4073      1.00000
     31      -3.2624      1.00000
     32      -3.2009      1.00000
     33      -3.1632      1.00000
     34      -3.1060      1.00000
     35      -3.0142      1.00000
     36      -2.9339      1.00000
     37      -2.8731      1.00000
     38      -2.8399      1.00000
     39      -2.7735      1.00000
     40      -2.7399      1.00000
     41      -2.7134      1.00000
     42      -2.6076      1.00000
     43      -2.4717      1.00000
     44      -2.4311      1.00000
     45      -2.3565      1.00000
     46      -2.0635      1.00000
     47      -1.9821      1.00000
     48      -1.9694      1.00000
     49      -1.8818      1.00000
     50      -1.6948      1.00000
     51      -1.6650      1.00000
     52      -1.5625      1.00000
     53      -1.5563      1.00000
     54      -1.4524      1.00000
     55      -1.4059      1.00000
     56      -1.2889      1.00000
     57      -1.2693      1.00000
     58      -1.1428      1.00000
     59      -0.9732      1.00000
     60      -0.8321      1.00000
     61      -0.7283      1.00000
     62      -0.6547      1.00000
     63      -0.5953      1.00000
     64      -0.4194      1.00000
     65      -0.3010      1.00000
     66      -0.0361      1.00000
     67      -0.0037      1.00000
     68       0.1392      0.99866
     69       0.2227      0.73907
     70       0.2923      0.09213
     71       0.6762      0.00000
     72       1.6320      0.00000
     73       2.1857      0.00000
     74       2.2508      0.00000
     75       2.2894      0.00000
     76       3.0685      0.00000
     77       3.1534      0.00000
     78       4.4678      0.00000
     79       4.8189      0.00000
     80       4.9855      0.00000
     81       5.0325      0.00000
     82       5.7605      0.00000
     83       6.2629      0.00000
     84       7.0295      0.00000
     85       7.4094      0.00000
     86       7.5624      0.00000
     87       7.6312      0.00000
     88       7.6373      0.00000
     89       7.7080      0.00000
     90       8.1093      0.00000
     91       8.1656      0.00000
     92       8.1834      0.00000
     93       8.3586      0.00000
     94       8.8780      0.00000
     95       9.0818      0.00000
     96       9.5755      0.00000
     97       9.6406      0.00000
     98       9.6820      0.00000
     99       9.7750      0.00000
    100       9.9945      0.00000
    101      10.1028      0.00000
    102      10.1715      0.00000
    103      10.5508      0.00000
    104      10.7624      0.00000
    105      10.9242      0.00000
    106      11.1514      0.00000
    107      11.6225      0.00000
    108      11.6587      0.00000
    109      11.9008      0.00000
    110      12.2428      0.00000
    111      12.4717      0.00000
    112      12.6138      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9745      1.00000
      2     -16.2618      1.00000
      3      -8.2013      1.00000
      4      -7.1688      1.00000
      5      -7.1289      1.00000
      6      -6.1718      1.00000
      7      -5.9096      1.00000
      8      -5.8502      1.00000
      9      -5.5725      1.00000
     10      -5.4890      1.00000
     11      -5.4330      1.00000
     12      -5.3220      1.00000
     13      -5.3197      1.00000
     14      -5.1595      1.00000
     15      -5.1143      1.00000
     16      -4.8462      1.00000
     17      -4.8255      1.00000
     18      -4.5889      1.00000
     19      -4.5335      1.00000
     20      -4.4426      1.00000
     21      -4.4163      1.00000
     22      -4.1234      1.00000
     23      -4.0438      1.00000
     24      -4.0117      1.00000
     25      -3.9571      1.00000
     26      -3.9344      1.00000
     27      -3.8388      1.00000
     28      -3.6497      1.00000
     29      -3.5239      1.00000
     30      -3.4378      1.00000
     31      -3.2806      1.00000
     32      -3.2116      1.00000
     33      -3.1942      1.00000
     34      -3.1373      1.00000
     35      -3.0243      1.00000
     36      -2.8783      1.00000
     37      -2.8445      1.00000
     38      -2.7945      1.00000
     39      -2.7702      1.00000
     40      -2.7470      1.00000
     41      -2.7221      1.00000
     42      -2.5949      1.00000
     43      -2.4982      1.00000
     44      -2.4208      1.00000
     45      -2.3350      1.00000
     46      -2.0022      1.00000
     47      -1.9815      1.00000
     48      -1.9270      1.00000
     49      -1.8192      1.00000
     50      -1.7678      1.00000
     51      -1.6495      1.00000
     52      -1.5652      1.00000
     53      -1.5444      1.00000
     54      -1.4618      1.00000
     55      -1.4389      1.00000
     56      -1.3892      1.00000
     57      -1.2811      1.00000
     58      -1.1460      1.00000
     59      -1.1099      1.00000
     60      -0.7146      1.00000
     61      -0.7014      1.00000
     62      -0.6502      1.00000
     63      -0.5957      1.00000
     64      -0.4640      1.00000
     65      -0.2855      1.00000
     66      -0.0501      1.00000
     67       0.0098      1.00000
     68       0.1167      0.99986
     69       0.1964      0.91668
     70       0.3134      0.02701
     71       0.6471      0.00000
     72       1.6638      0.00000
     73       2.2242      0.00000
     74       2.2718      0.00000
     75       2.3012      0.00000
     76       3.1113      0.00000
     77       3.1518      0.00000
     78       4.2672      0.00000
     79       4.7700      0.00000
     80       4.9204      0.00000
     81       5.0872      0.00000
     82       5.7961      0.00000
     83       6.3860      0.00000
     84       6.8464      0.00000
     85       7.4254      0.00000
     86       7.5867      0.00000
     87       7.6504      0.00000
     88       7.6858      0.00000
     89       7.6963      0.00000
     90       7.9788      0.00000
     91       8.1433      0.00000
     92       8.2082      0.00000
     93       8.4867      0.00000
     94       8.8165      0.00000
     95       9.1627      0.00000
     96       9.5306      0.00000
     97       9.6288      0.00000
     98       9.6745      0.00000
     99       9.7646      0.00000
    100       9.9775      0.00000
    101      10.0817      0.00000
    102      10.3254      0.00000
    103      10.5398      0.00000
    104      10.7760      0.00000
    105      10.9944      0.00000
    106      11.2794      0.00000
    107      11.4997      0.00000
    108      11.7857      0.00000
    109      11.9275      0.00000
    110      12.2767      0.00000
    111      12.5649      0.00000
    112      12.6471      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9749      1.00000
      2     -16.2582      1.00000
      3      -8.2163      1.00000
      4      -7.1639      1.00000
      5      -7.1359      1.00000
      6      -6.1838      1.00000
      7      -5.8900      1.00000
      8      -5.8602      1.00000
      9      -5.6285      1.00000
     10      -5.5029      1.00000
     11      -5.4156      1.00000
     12      -5.3208      1.00000
     13      -5.2879      1.00000
     14      -5.1356      1.00000
     15      -5.0978      1.00000
     16      -4.8467      1.00000
     17      -4.8234      1.00000
     18      -4.6111      1.00000
     19      -4.5420      1.00000
     20      -4.4465      1.00000
     21      -4.4086      1.00000
     22      -4.0929      1.00000
     23      -4.0695      1.00000
     24      -4.0061      1.00000
     25      -3.9626      1.00000
     26      -3.9137      1.00000
     27      -3.8532      1.00000
     28      -3.6206      1.00000
     29      -3.5369      1.00000
     30      -3.4206      1.00000
     31      -3.2780      1.00000
     32      -3.2063      1.00000
     33      -3.1818      1.00000
     34      -3.1273      1.00000
     35      -3.0160      1.00000
     36      -2.8766      1.00000
     37      -2.8552      1.00000
     38      -2.8364      1.00000
     39      -2.7723      1.00000
     40      -2.7540      1.00000
     41      -2.7275      1.00000
     42      -2.5986      1.00000
     43      -2.4895      1.00000
     44      -2.4288      1.00000
     45      -2.3369      1.00000
     46      -2.0520      1.00000
     47      -1.9808      1.00000
     48      -1.9667      1.00000
     49      -1.8459      1.00000
     50      -1.6894      1.00000
     51      -1.6328      1.00000
     52      -1.5798      1.00000
     53      -1.5550      1.00000
     54      -1.4530      1.00000
     55      -1.4164      1.00000
     56      -1.3875      1.00000
     57      -1.2767      1.00000
     58      -1.1487      1.00000
     59      -1.0876      1.00000
     60      -0.7469      1.00000
     61      -0.6947      1.00000
     62      -0.6370      1.00000
     63      -0.5928      1.00000
     64      -0.4286      1.00000
     65      -0.3278      1.00000
     66      -0.0376      1.00000
     67       0.0141      1.00000
     68       0.1265      0.99961
     69       0.2129      0.82026
     70       0.3085      0.03687
     71       0.6313      0.00000
     72       1.7044      0.00000
     73       2.1811      0.00000
     74       2.2434      0.00000
     75       2.2963      0.00000
     76       3.0934      0.00000
     77       3.1608      0.00000
     78       4.4080      0.00000
     79       4.6863      0.00000
     80       4.9296      0.00000
     81       5.1214      0.00000
     82       5.6560      0.00000
     83       6.3438      0.00000
     84       6.9531      0.00000
     85       7.4870      0.00000
     86       7.5332      0.00000
     87       7.6090      0.00000
     88       7.6589      0.00000
     89       7.7184      0.00000
     90       8.0521      0.00000
     91       8.1686      0.00000
     92       8.1975      0.00000
     93       8.5366      0.00000
     94       8.9183      0.00000
     95       9.1251      0.00000
     96       9.5050      0.00000
     97       9.6399      0.00000
     98       9.7737      0.00000
     99       9.8240      0.00000
    100       9.9959      0.00000
    101      10.0497      0.00000
    102      10.3497      0.00000
    103      10.5245      0.00000
    104      10.8138      0.00000
    105      11.0801      0.00000
    106      11.2965      0.00000
    107      11.5438      0.00000
    108      11.6470      0.00000
    109      11.7374      0.00000
    110      12.2334      0.00000
    111      12.5159      0.00000
    112      12.6103      0.00000
 Fermi energy:         0.2453148584

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9691      1.00000
      2     -16.2414      1.00000
      3      -8.9925      1.00000
      4      -8.1928      1.00000
      5      -7.3666      1.00000
      6      -6.8448      1.00000
      7      -6.3686      1.00000
      8      -6.3136      1.00000
      9      -6.3017      1.00000
     10      -6.1991      1.00000
     11      -6.1352      1.00000
     12      -6.1303      1.00000
     13      -5.9955      1.00000
     14      -5.7379      1.00000
     15      -5.7146      1.00000
     16      -5.6782      1.00000
     17      -5.6455      1.00000
     18      -5.4912      1.00000
     19      -5.4583      1.00000
     20      -5.3227      1.00000
     21      -4.1920      1.00000
     22      -3.9673      1.00000
     23      -3.9362      1.00000
     24      -3.7257      1.00000
     25      -3.7116      1.00000
     26      -3.6748      1.00000
     27      -3.4973      1.00000
     28      -3.3356      1.00000
     29      -3.3318      1.00000
     30      -3.0947      1.00000
     31      -3.0791      1.00000
     32      -2.9929      1.00000
     33      -2.9911      1.00000
     34      -2.8993      1.00000
     35      -2.6567      1.00000
     36      -2.6281      1.00000
     37      -2.6036      1.00000
     38      -2.4746      1.00000
     39      -2.1840      1.00000
     40      -2.0592      1.00000
     41      -1.9487      1.00000
     42      -1.4528      1.00000
     43      -1.2574      1.00000
     44      -1.2003      1.00000
     45      -1.1736      1.00000
     46      -1.1513      1.00000
     47      -1.1325      1.00000
     48      -1.1189      1.00000
     49      -0.9268      1.00000
     50      -0.8065      1.00000
     51      -0.5727      1.00000
     52      -0.5068      1.00000
     53      -0.3436      1.00000
     54      -0.1276      1.00000
     55      -0.1049      1.00000
     56      -0.0332      1.00000
     57       0.0281      1.00000
     58       0.0335      1.00000
     59       0.1101      0.99993
     60       0.1482      0.99698
     61       0.3722      0.00017
     62       0.3782      0.00009
     63       0.3884      0.00003
     64       0.4632      0.00000
     65       0.4648      0.00000
     66       0.5612      0.00000
     67       0.6103      0.00000
     68       0.6497      0.00000
     69       0.6552      0.00000
     70       0.6637      0.00000
     71       1.1831      0.00000
     72       1.2524      0.00000
     73       1.3762      0.00000
     74       1.6750      0.00000
     75       2.7869      0.00000
     76       2.9336      0.00000
     77       2.9959      0.00000
     78       3.0094      0.00000
     79       3.0149      0.00000
     80       3.0702      0.00000
     81       4.5387      0.00000
     82       5.4597      0.00000
     83       5.8552      0.00000
     84       6.0069      0.00000
     85       6.0893      0.00000
     86       6.2054      0.00000
     87       6.2700      0.00000
     88       6.3336      0.00000
     89       6.5067      0.00000
     90       6.6455      0.00000
     91       7.0443      0.00000
     92       7.1147      0.00000
     93       7.8562      0.00000
     94       7.9937      0.00000
     95       8.7128      0.00000
     96       9.3697      0.00000
     97       9.6849      0.00000
     98       9.9771      0.00000
     99      10.1152      0.00000
    100      10.5290      0.00000
    101      10.8056      0.00000
    102      10.9228      0.00000
    103      11.0325      0.00000
    104      11.2605      0.00000
    105      11.3191      0.00000
    106      11.3243      0.00000
    107      11.3904      0.00000
    108      11.6949      0.00000
    109      11.8066      0.00000
    110      11.9676      0.00000
    111      12.1717      0.00000
    112      12.2171      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9682      1.00000
      2     -16.2441      1.00000
      3      -8.2174      1.00000
      4      -7.1623      1.00000
      5      -7.1095      1.00000
      6      -6.2086      1.00000
      7      -5.8872      1.00000
      8      -5.7789      1.00000
      9      -5.6326      1.00000
     10      -5.4728      1.00000
     11      -5.3865      1.00000
     12      -5.2810      1.00000
     13      -5.2524      1.00000
     14      -5.1030      1.00000
     15      -5.0508      1.00000
     16      -4.7626      1.00000
     17      -4.7260      1.00000
     18      -4.5465      1.00000
     19      -4.4899      1.00000
     20      -4.4019      1.00000
     21      -4.3689      1.00000
     22      -4.0690      1.00000
     23      -3.9949      1.00000
     24      -3.9398      1.00000
     25      -3.9131      1.00000
     26      -3.8296      1.00000
     27      -3.7734      1.00000
     28      -3.5574      1.00000
     29      -3.4713      1.00000
     30      -3.3774      1.00000
     31      -3.2253      1.00000
     32      -3.1525      1.00000
     33      -3.1366      1.00000
     34      -3.0614      1.00000
     35      -2.9881      1.00000
     36      -2.8939      1.00000
     37      -2.8324      1.00000
     38      -2.8092      1.00000
     39      -2.7362      1.00000
     40      -2.7032      1.00000
     41      -2.6851      1.00000
     42      -2.5598      1.00000
     43      -2.4262      1.00000
     44      -2.3632      1.00000
     45      -2.2776      1.00000
     46      -2.0139      1.00000
     47      -1.8890      1.00000
     48      -1.8622      1.00000
     49      -1.8369      1.00000
     50      -1.6485      1.00000
     51      -1.6312      1.00000
     52      -1.5351      1.00000
     53      -1.4945      1.00000
     54      -1.4169      1.00000
     55      -1.3520      1.00000
     56      -1.2460      1.00000
     57      -1.2290      1.00000
     58      -1.0845      1.00000
     59      -0.9107      1.00000
     60      -0.7840      1.00000
     61      -0.6683      1.00000
     62      -0.6072      1.00000
     63      -0.5124      1.00000
     64      -0.3666      1.00000
     65      -0.2444      1.00000
     66       0.0175      1.00000
     67       0.0547      1.00000
     68       0.2104      0.83836
     69       0.3449      0.00242
     70       0.3832      0.00005
     71       0.7236      0.00000
     72       1.6817      0.00000
     73       2.2383      0.00000
     74       2.3239      0.00000
     75       2.3511      0.00000
     76       3.0904      0.00000
     77       3.1896      0.00000
     78       4.4881      0.00000
     79       4.8408      0.00000
     80       5.0204      0.00000
     81       5.0618      0.00000
     82       5.7905      0.00000
     83       6.2713      0.00000
     84       7.0363      0.00000
     85       7.4170      0.00000
     86       7.5973      0.00000
     87       7.6451      0.00000
     88       7.6594      0.00000
     89       7.7227      0.00000
     90       8.1226      0.00000
     91       8.1783      0.00000
     92       8.2032      0.00000
     93       8.3815      0.00000
     94       8.9054      0.00000
     95       9.0963      0.00000
     96       9.5855      0.00000
     97       9.6538      0.00000
     98       9.6942      0.00000
     99       9.7935      0.00000
    100      10.0050      0.00000
    101      10.1113      0.00000
    102      10.1828      0.00000
    103      10.5607      0.00000
    104      10.7754      0.00000
    105      10.9299      0.00000
    106      11.1570      0.00000
    107      11.6339      0.00000
    108      11.6690      0.00000
    109      11.9112      0.00000
    110      12.2588      0.00000
    111      12.4889      0.00000
    112      12.6241      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9676      1.00000
      2     -16.2503      1.00000
      3      -8.1957      1.00000
      4      -7.1499      1.00000
      5      -7.1073      1.00000
      6      -6.1606      1.00000
      7      -5.8891      1.00000
      8      -5.8329      1.00000
      9      -5.5435      1.00000
     10      -5.4472      1.00000
     11      -5.3735      1.00000
     12      -5.2869      1.00000
     13      -5.2748      1.00000
     14      -5.1169      1.00000
     15      -5.0689      1.00000
     16      -4.7593      1.00000
     17      -4.7212      1.00000
     18      -4.5348      1.00000
     19      -4.4877      1.00000
     20      -4.4068      1.00000
     21      -4.3781      1.00000
     22      -4.0973      1.00000
     23      -3.9795      1.00000
     24      -3.9421      1.00000
     25      -3.9119      1.00000
     26      -3.8731      1.00000
     27      -3.7719      1.00000
     28      -3.6064      1.00000
     29      -3.4769      1.00000
     30      -3.3911      1.00000
     31      -3.2558      1.00000
     32      -3.1785      1.00000
     33      -3.1441      1.00000
     34      -3.0847      1.00000
     35      -2.9954      1.00000
     36      -2.8358      1.00000
     37      -2.8091      1.00000
     38      -2.7593      1.00000
     39      -2.7359      1.00000
     40      -2.7164      1.00000
     41      -2.6874      1.00000
     42      -2.5523      1.00000
     43      -2.4554      1.00000
     44      -2.3551      1.00000
     45      -2.2596      1.00000
     46      -1.9196      1.00000
     47      -1.8744      1.00000
     48      -1.8491      1.00000
     49      -1.7881      1.00000
     50      -1.7284      1.00000
     51      -1.5959      1.00000
     52      -1.5424      1.00000
     53      -1.4845      1.00000
     54      -1.4221      1.00000
     55      -1.4049      1.00000
     56      -1.3393      1.00000
     57      -1.2322      1.00000
     58      -1.0905      1.00000
     59      -1.0521      1.00000
     60      -0.6577      1.00000
     61      -0.6179      1.00000
     62      -0.5996      1.00000
     63      -0.5482      1.00000
     64      -0.4072      1.00000
     65      -0.2253      1.00000
     66      -0.0028      1.00000
     67       0.0723      1.00000
     68       0.1839      0.95871
     69       0.3177      0.02028
     70       0.3981      0.00001
     71       0.7065      0.00000
     72       1.7139      0.00000
     73       2.2787      0.00000
     74       2.3407      0.00000
     75       2.3588      0.00000
     76       3.1408      0.00000
     77       3.1791      0.00000
     78       4.2816      0.00000
     79       4.7959      0.00000
     80       4.9564      0.00000
     81       5.1178      0.00000
     82       5.8223      0.00000
     83       6.3973      0.00000
     84       6.8533      0.00000
     85       7.4334      0.00000
     86       7.5944      0.00000
     87       7.6837      0.00000
     88       7.6996      0.00000
     89       7.7267      0.00000
     90       7.9880      0.00000
     91       8.1656      0.00000
     92       8.2272      0.00000
     93       8.5091      0.00000
     94       8.8420      0.00000
     95       9.1761      0.00000
     96       9.5402      0.00000
     97       9.6439      0.00000
     98       9.6896      0.00000
     99       9.7806      0.00000
    100       9.9850      0.00000
    101      10.0950      0.00000
    102      10.3323      0.00000
    103      10.5474      0.00000
    104      10.7892      0.00000
    105      11.0007      0.00000
    106      11.2851      0.00000
    107      11.5101      0.00000
    108      11.7979      0.00000
    109      11.9397      0.00000
    110      12.2929      0.00000
    111      12.5747      0.00000
    112      12.6584      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9680      1.00000
      2     -16.2467      1.00000
      3      -8.2109      1.00000
      4      -7.1437      1.00000
      5      -7.1147      1.00000
      6      -6.1728      1.00000
      7      -5.8737      1.00000
      8      -5.8347      1.00000
      9      -5.6056      1.00000
     10      -5.4486      1.00000
     11      -5.3644      1.00000
     12      -5.2756      1.00000
     13      -5.2516      1.00000
     14      -5.0910      1.00000
     15      -5.0552      1.00000
     16      -4.7608      1.00000
     17      -4.7228      1.00000
     18      -4.5522      1.00000
     19      -4.5011      1.00000
     20      -4.4124      1.00000
     21      -4.3711      1.00000
     22      -4.0633      1.00000
     23      -3.9993      1.00000
     24      -3.9342      1.00000
     25      -3.9219      1.00000
     26      -3.8557      1.00000
     27      -3.7866      1.00000
     28      -3.5799      1.00000
     29      -3.4848      1.00000
     30      -3.3768      1.00000
     31      -3.2494      1.00000
     32      -3.1714      1.00000
     33      -3.1382      1.00000
     34      -3.0747      1.00000
     35      -2.9888      1.00000
     36      -2.8353      1.00000
     37      -2.8205      1.00000
     38      -2.8054      1.00000
     39      -2.7353      1.00000
     40      -2.7192      1.00000
     41      -2.6948      1.00000
     42      -2.5531      1.00000
     43      -2.4460      1.00000
     44      -2.3606      1.00000
     45      -2.2624      1.00000
     46      -1.9980      1.00000
     47      -1.8859      1.00000
     48      -1.8537      1.00000
     49      -1.8124      1.00000
     50      -1.6434      1.00000
     51      -1.5891      1.00000
     52      -1.5285      1.00000
     53      -1.5156      1.00000
     54      -1.4182      1.00000
     55      -1.3619      1.00000
     56      -1.3552      1.00000
     57      -1.2266      1.00000
     58      -1.0914      1.00000
     59      -1.0312      1.00000
     60      -0.6887      1.00000
     61      -0.6332      1.00000
     62      -0.5831      1.00000
     63      -0.5324      1.00000
     64      -0.3670      1.00000
     65      -0.2672      1.00000
     66       0.0128      1.00000
     67       0.0738      1.00000
     68       0.1938      0.92753
     69       0.3318      0.00721
     70       0.3980      0.00001
     71       0.6842      0.00000
     72       1.7551      0.00000
     73       2.2236      0.00000
     74       2.3235      0.00000
     75       2.3568      0.00000
     76       3.1192      0.00000
     77       3.1919      0.00000
     78       4.4261      0.00000
     79       4.7124      0.00000
     80       4.9590      0.00000
     81       5.1484      0.00000
     82       5.6882      0.00000
     83       6.3569      0.00000
     84       6.9601      0.00000
     85       7.4957      0.00000
     86       7.5405      0.00000
     87       7.6430      0.00000
     88       7.6824      0.00000
     89       7.7368      0.00000
     90       8.0611      0.00000
     91       8.1885      0.00000
     92       8.2201      0.00000
     93       8.5600      0.00000
     94       8.9445      0.00000
     95       9.1328      0.00000
     96       9.5201      0.00000
     97       9.6578      0.00000
     98       9.7855      0.00000
     99       9.8368      0.00000
    100      10.0115      0.00000
    101      10.0576      0.00000
    102      10.3539      0.00000
    103      10.5339      0.00000
    104      10.8265      0.00000
    105      11.0868      0.00000
    106      11.3027      0.00000
    107      11.5519      0.00000
    108      11.6585      0.00000
    109      11.7489      0.00000
    110      12.2503      0.00000
    111      12.5314      0.00000
    112      12.6210      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
 -6.621   0.004  -0.002  -0.007  -0.001  -6.720   0.003  -0.002
  0.004  -6.443   0.003  -0.004  -0.012   0.003  -6.547   0.003
 -0.002   0.003  -6.428   0.005  -0.002  -0.002   0.003  -6.533
 -0.007  -0.004   0.005  -6.444   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.620  -0.001  -0.012  -0.002
 -6.720   0.003  -0.002  -0.007  -0.001  -6.803   0.003  -0.002
  0.003  -6.547   0.003  -0.003  -0.012   0.003  -6.635   0.003
 -0.002   0.003  -6.533   0.005  -0.002  -0.002   0.003  -6.621
 -0.007  -0.003   0.005  -6.548   0.004  -0.007  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.719  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.003  -0.086
 -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   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.602   0.004   0.003  -0.006   0.001  -6.701   0.004   0.003
  0.004  -6.428   0.004  -0.001  -0.011   0.004  -6.532   0.003
  0.003   0.004  -6.406   0.005   0.001   0.003   0.003  -6.511
 -0.006  -0.001   0.005  -6.428   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.603   0.001  -0.011   0.001
 -6.701   0.004   0.003  -0.006   0.001  -6.785   0.004   0.003
  0.004  -6.532   0.003  -0.001  -0.011   0.004  -6.621   0.003
  0.003   0.003  -6.511   0.005   0.001   0.003   0.003  -6.600
 -0.006  -0.001   0.005  -6.532   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.702   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.058
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -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   0.006   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
  2.541   0.008  -0.044  -0.187  -0.004  -1.707  -0.005   0.029   0.010   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.615   0.078  -0.072  -0.202  -0.003  -2.680  -0.050   0.049   0.033   0.030  -0.011  -0.278  -0.006  -0.001   0.021
 -0.044   0.078   4.489   0.113  -0.027   0.031  -0.051  -2.937  -0.073   0.018   1.051  -0.175  -0.002  -0.375  -0.002   0.000
 -0.187  -0.072   0.113   4.569   0.004   0.024   0.049  -0.071  -2.650  -0.001   0.040  -0.018  -0.001  -0.005  -0.279  -0.000
 -0.004  -0.202  -0.027   0.004   2.546   0.003   0.021   0.017  -0.003  -1.710  -0.003   0.001  -0.059  -0.003   0.001   0.003
 -1.707  -0.003   0.031   0.024   0.003   2.464   0.002  -0.021   0.105  -0.002   0.002   0.001  -0.000  -0.002   0.055  -0.000
 -0.005  -2.680  -0.051   0.049   0.021   0.002   2.631   0.033  -0.034   0.099  -0.016   0.004   0.265   0.004   0.001  -0.019
  0.029  -0.050  -2.937  -0.071   0.017  -0.021   0.033   3.165   0.047  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.010   0.049  -0.073  -2.650  -0.003   0.105  -0.034   0.047   2.610   0.000  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.033   0.018  -0.001  -1.710  -0.002   0.099  -0.012   0.000   2.466   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.030   1.051   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.018   0.001   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.000   0.265   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.375  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.279   0.001   0.055   0.001   0.001   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   0.000  -0.000   0.003  -0.000  -0.019  -0.000   0.000  -0.003   0.000  -0.000  -0.014  -0.000   0.000   0.001
 -0.000   0.000   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.023   0.140   0.025   0.059  -0.116  -0.014  -0.086  -0.015  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.023   0.067   0.012   0.032   0.014  -0.015  -0.037  -0.007  -0.020  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.140   0.012   0.191   0.005   0.090  -0.094  -0.007  -0.111  -0.003  -0.060   0.021  -0.001  -0.003  -0.008  -0.005   0.000
  0.025   0.032   0.005   0.087   0.008  -0.017  -0.020  -0.003  -0.050  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.059   0.014   0.090   0.008   0.119  -0.040  -0.008  -0.055  -0.005  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.015  -0.094  -0.017  -0.040   0.067   0.009   0.056   0.009   0.027  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.014  -0.037  -0.007  -0.020  -0.008   0.009   0.016   0.005   0.013   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.086  -0.007  -0.111  -0.003  -0.055   0.056   0.005   0.059   0.002   0.036  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.020  -0.003  -0.050  -0.005   0.009   0.013   0.002   0.024   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.060  -0.005  -0.072   0.027   0.005   0.036   0.003   0.038  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.021  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   0.001  -0.003   0.002   0.000   0.003  -0.001   0.002  -0.001   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)        -0.147        -0.057
    CHARGE:  cpu time      0.3839: real time      0.3845
    FORLOC:  cpu time      0.0140: real time      0.0140
    FORNL :  cpu time      1.8903: real time      1.8906
    STRESS:  cpu time      3.2982: real time      3.3014
    FORCOR:  cpu time      0.0476: real time      0.0476
    FORHAR:  cpu time      0.0092: real time      0.0092
    MIXING:  cpu time      0.1165: real time      0.1165
    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   289.56963   289.56963   289.56963
  Ewald   35305.57899 35298.01479-42086.28469   128.94720   102.76599   102.03888
  Hartree 37496.99435 37514.30057-36577.13333    77.12743    53.35525    48.38437
  E(xc)    -592.07050  -592.21138  -598.16801     0.18054     0.20397     0.22443
  Local  -75120.86235-75138.10028 76219.32462  -192.43740  -144.60088  -137.34836
  n-local    -3.39786    -2.09541    -3.85175     3.94293     1.38374     1.34070
  augment   629.34510   629.14795   672.96697    -2.50698    -1.13600    -1.54689
  Kinetic  1975.35618  1981.72450  2093.51596   -15.60774   -11.86581   -13.18810
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.48645   -19.64962     9.93939    -0.35402     0.10626    -0.09496
  in kB     -57.14751   -57.62604    29.14905    -1.03822     0.31163    -0.27850
  external pressure =      -28.54 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
 -----------------------------------------------------------------------------------------------
   0.125E+00 0.361E-01 0.192E+04   -.140E+00 -.469E-01 -.192E+04   0.962E-02 0.572E-02 -.120E+01   0.978E-06 0.633E-06 0.418E-03
   -.664E-01 0.823E-01 0.192E+04   0.139E+00 -.883E-01 -.192E+04   -.566E-01 0.440E-02 -.110E+01   -.838E-06 -.433E-06 0.423E-03
   0.761E-01 -.111E+00 0.192E+04   -.372E-01 0.149E+00 -.192E+04   -.178E-01 -.309E-01 -.127E+01   -.970E-06 -.605E-06 0.424E-03
   -.629E-02 0.253E-02 0.192E+04   0.343E-01 -.129E-01 -.192E+04   -.390E-01 0.173E-02 -.207E+01   0.104E-05 0.417E-06 0.423E-03
   0.485E+00 0.244E+01 0.216E+03   -.494E+00 -.275E+01 -.215E+03   0.218E-01 0.269E+00 0.100E+01   0.262E-05 0.778E-05 0.795E-03
   0.475E+00 -.933E+00 0.216E+03   -.428E+00 0.907E+00 -.216E+03   -.596E-01 0.510E-01 0.105E+01   -.237E-05 -.292E-05 0.804E-03
   -.256E+01 -.726E+00 0.214E+03   0.287E+01 0.939E+00 -.214E+03   -.259E+00 -.242E+00 0.100E+01   -.888E-05 -.376E-05 0.800E-03
   0.339E+01 -.752E+00 0.215E+03   -.360E+01 0.886E+00 -.215E+03   0.152E+00 -.108E+00 0.100E+01   0.898E-05 -.949E-06 0.797E-03
   0.153E+02 0.126E+02 -.133E+04   -.153E+02 -.126E+02 0.134E+04   -.262E-01 -.573E-01 -.109E+01   -.140E-05 -.346E-05 0.430E-03
   -.131E+02 0.445E+01 -.145E+04   0.130E+02 -.453E+01 0.145E+04   0.724E-01 0.829E-01 0.366E+00   -.185E-07 -.653E-06 0.437E-03
   -.784E+01 -.174E+02 -.145E+04   0.778E+01 0.176E+02 0.145E+04   0.607E-01 -.174E+00 0.116E+01   0.124E-05 0.148E-05 0.437E-03
   0.581E+01 -.718E+00 -.146E+04   -.577E+01 0.729E+00 0.146E+04   -.426E-01 -.706E-02 0.769E+00   -.160E-05 0.208E-05 0.445E-03
   0.123E+03 0.147E+03 -.127E+04   -.146E+03 -.175E+03 0.128E+04   0.238E+02 0.283E+02 -.657E+01   -.969E-05 0.195E-04 -.402E-04
   -.714E+02 -.162E+03 -.135E+04   0.540E+02 0.203E+03 0.136E+04   0.174E+02 -.415E+02 -.150E+02   -.157E-04 -.290E-05 -.103E-03
   -.869E+02 0.266E+02 -.219E+03   0.942E+02 -.298E+02 0.219E+03   -.738E+01 0.326E+01 -.409E+00   -.830E-05 0.317E-05 -.179E-04
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.101E+02 0.224E+02   -.142E-13 -.320E-13 0.102E-11   0.336E+02 -.101E+02 -.224E+02   -.349E-04 0.193E-04 0.647E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.005179     -0.005100     -1.023048
      4.15779      0.80017      8.00000         0.015553     -0.001578     -0.937458
      2.77186      3.20067      8.00000         0.021211      0.006869     -1.057844
      5.54372      3.20067      8.00000        -0.010924     -0.008644     -1.481426
      5.54372      1.60033     10.26321         0.013546     -0.039753      1.197982
      2.77186      1.60033     10.26321        -0.012661      0.024971      1.007849
      6.92965      4.00083     10.26321         0.042573     -0.028624      1.179830
      4.15779      4.00083     10.26321        -0.057914      0.026225      1.116524
      5.49663      0.00501     12.75446         0.004568      0.002533     -0.001813
      5.49948      4.80010     12.66157        -0.000878      0.003273     -0.000415
      6.88143      2.40146     12.67682        -0.000991      0.004125      0.000379
      4.11424      2.40399     12.66516        -0.001372      0.004283      0.000228
      8.24364      4.71278     14.77660         0.024407      0.003286      0.005308
      0.71539      0.92010     15.39450         0.003892      0.025035      0.019797
      1.61167      0.50627     15.43402        -0.035830     -0.016901     -0.025892
 -----------------------------------------------------------------------------------
    total drift:                               -0.000827      0.000429     -0.000372


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73807004 eV

  energy  without entropy=      -84.71396019  energy(sigma->0) =      -84.72601512
 d Force = 0.1181768E-02[-0.642E-03, 0.301E-02]  d Energy = 0.1164244E-02 0.175E-04
 d Force = 0.2827724E+01[ 0.284E+01, 0.282E+01]  d Ewald  = 0.2827583E+01 0.141E-03
 


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


    POTLOK:  cpu time      2.3676: real time      2.3698


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


 Finite differences progress:
  Degree of freedom:   9/  9
  Displacement:        1/  2
  Total:              17/ 18
      MLFF:  cpu time      0.0007: real time      0.0017
    WAVPRE:  cpu time      0.3233: real time      0.3242
    FEWALD:  cpu time      0.0087: real time      0.0087
    ORTHCH:  cpu time      0.3312: real time      0.3313
     LOOP+:  cpu time     95.4815: real time     95.5245


--------------------------------------- Ionic step       19  -------------------------------------------




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


    POTLOK:  cpu time      0.1094: real time      0.1096
    SETDIJ:  cpu time      2.1998: real time      2.2009
     EDDAV:  cpu time      1.2676: real time      1.2680
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2798: real time      0.2798
    MIXING:  cpu time      0.0671: real time      0.0671
    --------------------------------------------
      LOOP:  cpu time      3.9243: real time      3.9259

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3907428E-03  (-0.2589019E-01)
 number of electron     133.0000014 magnetization       1.1241618
 augmentation part       38.4818260 magnetization       0.5801799

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013306 electrons x Angstroem
 Tr[quadrupol]      -643.385363

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000029 eV
 added-field ion interaction          0.306440 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16485E-01    rms(broyden)= 0.16459E-01
  rms(prec ) = 0.16956E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.87604419
  Ewald energy   TEWEN  =     28523.86994257
  -Hartree energ DENC   =    -38440.63460572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71528213
  PAW double counting   =     11454.11565708   -11149.58792481
  entropy T*S    EENTRO =        -0.02411768
  eigenvalues    EBANDS =      -483.64391634
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73767923 eV

  energy without entropy =      -84.71356155  energy(sigma->0) =      -84.72562039


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




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


    POTLOK:  cpu time      0.0882: real time      0.0883
    SETDIJ:  cpu time      2.1950: real time      2.1956
     EDDAV:  cpu time      1.3180: real time      1.3184
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2736: real time      0.2736
    MIXING:  cpu time      0.0794: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time      3.9549: real time      3.9560

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.2340210E-03  (-0.1785133E-03)
 number of electron     133.0000014 magnetization       1.1242094
 augmentation part       38.4831482 magnetization       0.5803938

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011489 electrons x Angstroem
 Tr[quadrupol]      -643.371601

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000022 eV
 added-field ion interaction          0.264604 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10317E-01    rms(broyden)= 0.10314E-01
  rms(prec ) = 0.11111E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7346
  1.7346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.83421583
  Ewald energy   TEWEN  =     28523.86994257
  -Hartree energ DENC   =    -38440.32031887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71526146
  PAW double counting   =     11454.04278437   -11149.51710005
  entropy T*S    EENTRO =        -0.02407913
  eigenvalues    EBANDS =      -483.91457878
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73791325 eV

  energy without entropy =      -84.71383412  energy(sigma->0) =      -84.72587368


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1091: real time      0.1092
    SETDIJ:  cpu time      2.1988: real time      2.1996
     EDDAV:  cpu time      1.3592: real time      1.3618
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3037: real time      0.3040
    MIXING:  cpu time      0.0847: real time      0.0847
    --------------------------------------------
      LOOP:  cpu time      4.0562: real time      4.0601

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.7538560E-03  (-0.2800076E-03)
 number of electron     133.0000014 magnetization       1.1242141
 augmentation part       38.4823926 magnetization       0.5807147

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.016950 electrons x Angstroem
 Tr[quadrupol]      -643.367149

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000048 eV
 added-field ion interaction          0.390377 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18852E-01    rms(broyden)= 0.18850E-01
  rms(prec ) = 0.28117E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1383
  2.0733  0.2033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.95996333
  Ewald energy   TEWEN  =     28523.86994257
  -Hartree energ DENC   =    -38440.07206183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71061899
  PAW double counting   =     11454.26161567   -11149.73306334
  entropy T*S    EENTRO =        -0.02446034
  eigenvalues    EBANDS =      -484.28718152
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73866711 eV

  energy without entropy =      -84.71420676  energy(sigma->0) =      -84.72643693


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1133: real time      0.1135
    SETDIJ:  cpu time      2.2232: real time      2.2240
     EDDAV:  cpu time      1.3937: real time      1.3961
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2909: real time      0.2910
    MIXING:  cpu time      0.0840: real time      0.0841
    --------------------------------------------
      LOOP:  cpu time      4.1056: real time      4.1093

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.6711805E-03  (-0.2865156E-03)
 number of electron     133.0000014 magnetization       1.1240368
 augmentation part       38.4820023 magnetization       0.5815207

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010631 electrons x Angstroem
 Tr[quadrupol]      -643.358664

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.244829 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62882E-02    rms(broyden)= 0.62862E-02
  rms(prec ) = 0.73504E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9512
  2.2896  0.3774  0.1865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81444389
  Ewald energy   TEWEN  =     28523.86994257
  -Hartree energ DENC   =    -38440.01729475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71126690
  PAW double counting   =     11454.32900830   -11149.80050830
  entropy T*S    EENTRO =        -0.02400980
  eigenvalues    EBANDS =      -484.19680409
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73799592 eV

  energy without entropy =      -84.71398613  energy(sigma->0) =      -84.72599103


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1119: real time      0.1121
    SETDIJ:  cpu time      2.2030: real time      2.2040
     EDDAV:  cpu time      1.3407: real time      1.3415
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3004: real time      0.3004
    MIXING:  cpu time      0.0851: real time      0.0851
    --------------------------------------------
      LOOP:  cpu time      4.0417: real time      4.0437

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.2425301E-04  (-0.1171329E-04)
 number of electron     133.0000014 magnetization       1.1241038
 augmentation part       38.4827928 magnetization       0.5796733

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010724 electrons x Angstroem
 Tr[quadrupol]      -643.351151

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.246987 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28366E-02    rms(broyden)= 0.28355E-02
  rms(prec ) = 0.30301E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9277
  2.4222  0.7829  0.1819  0.3238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.81660130
  Ewald energy   TEWEN  =     28523.86994257
  -Hartree energ DENC   =    -38439.84233626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71210907
  PAW double counting   =     11454.28183164   -11149.75438264
  entropy T*S    EENTRO =        -0.02415268
  eigenvalues    EBANDS =      -484.37354402
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73797167 eV

  energy without entropy =      -84.71381899  energy(sigma->0) =      -84.72589533


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




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1236: real time      0.1237
    SETDIJ:  cpu time      2.1941: real time      2.1949
     EDDAV:  cpu time      1.3533: real time      1.3537
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2730: real time      0.2732
    MIXING:  cpu time      0.0863: real time      0.0863
    --------------------------------------------
      LOOP:  cpu time      4.0311: real time      4.0324

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.7250928E-05  (-0.1579231E-05)
 number of electron     133.0000014 magnetization       1.1239865
 augmentation part       38.4828145 magnetization       0.5809039

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010342 electrons x Angstroem
 Tr[quadrupol]      -643.347776

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction          0.238175 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12376E-02    rms(broyden)= 0.12372E-02
  rms(prec ) = 0.14334E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9166
  2.4673  1.1342  0.1829  0.4578  0.3408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.80779105
  Ewald energy   TEWEN  =     28523.86994257
  -Hartree energ DENC   =    -38439.77753363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71201923
  PAW double counting   =     11454.31246265   -11149.78530285
  entropy T*S    EENTRO =        -0.02409699
  eigenvalues    EBANDS =      -484.42922031
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73797892 eV

  energy without entropy =      -84.71388193  energy(sigma->0) =      -84.72593043


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




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1114: real time      0.1115
    SETDIJ:  cpu time      2.1975: real time      2.1979
     EDDAV:  cpu time      1.3610: real time      1.3640
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.3005: real time      0.3006
    MIXING:  cpu time      0.0877: real time      0.0877
    --------------------------------------------
      LOOP:  cpu time      4.0586: real time      4.0622

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.1080589E-04  (-0.4348397E-06)
 number of electron     133.0000014 magnetization       1.1239571
 augmentation part       38.4826788 magnetization       0.5802877

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009855 electrons x Angstroem
 Tr[quadrupol]      -643.343914

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.226961 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90471E-03    rms(broyden)= 0.90469E-03
  rms(prec ) = 0.12004E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8985
  2.5024  1.4202  0.5762  0.1830  0.3745  0.3346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.79657860
  Ewald energy   TEWEN  =     28523.86994257
  -Hartree energ DENC   =    -38439.69708270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71115425
  PAW double counting   =     11454.33430927   -11149.80680848
  entropy T*S    EENTRO =        -0.02412828
  eigenvalues    EBANDS =      -484.49791432
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73798973 eV

  energy without entropy =      -84.71386145  energy(sigma->0) =      -84.72592559


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




--------------------------------------- Iteration     19(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1123: real time      0.1124
    SETDIJ:  cpu time      2.2075: real time      2.2098
     EDDAV:  cpu time      1.3709: real time      1.3713
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2877: real time      0.2878
    MIXING:  cpu time      0.0899: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time      4.0690: real time      4.0719

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.8217110E-05  (-0.2028953E-06)
 number of electron     133.0000014 magnetization       1.1238336
 augmentation part       38.4826645 magnetization       0.5805987

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009523 electrons x Angstroem
 Tr[quadrupol]      -643.340786

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.219316 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63253E-03    rms(broyden)= 0.63249E-03
  rms(prec ) = 0.91640E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9813
  2.6330  1.8689  0.9802  0.5376  0.1830  0.3598  0.3066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.78893406
  Ewald energy   TEWEN  =     28523.86994257
  -Hartree energ DENC   =    -38439.63459017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71064910
  PAW double counting   =     11454.33672022   -11149.80907157
  entropy T*S    EENTRO =        -0.02410026
  eigenvalues    EBANDS =      -484.55244124
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73799795 eV

  energy without entropy =      -84.71389768  energy(sigma->0) =      -84.72594781


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




--------------------------------------- Iteration     19(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1120: real time      0.1121
    SETDIJ:  cpu time      2.2195: real time      2.2217
     EDDAV:  cpu time      1.3387: real time      1.3409
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2864: real time      0.2865
    MIXING:  cpu time      0.0902: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time      4.0473: real time      4.0520

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.1316384E-04  (-0.1070964E-06)
 number of electron     133.0000014 magnetization       1.1237839
 augmentation part       38.4827507 magnetization       0.5803860

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008884 electrons x Angstroem
 Tr[quadrupol]      -643.335048

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.204614 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42720E-03    rms(broyden)= 0.42715E-03
  rms(prec ) = 0.72687E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9413
  2.6959  1.9910  1.0142  0.5588  0.1830  0.4146  0.3727  0.3004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.77423417
  Ewald energy   TEWEN  =     28523.86994257
  -Hartree energ DENC   =    -38439.52721159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71019964
  PAW double counting   =     11454.32837225   -11149.80070241
  entropy T*S    EENTRO =        -0.02411323
  eigenvalues    EBANDS =      -484.64469187
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73801111 eV

  energy without entropy =      -84.71389788  energy(sigma->0) =      -84.72595450


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




--------------------------------------- Iteration     19(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1096: real time      0.1096
    SETDIJ:  cpu time      2.1875: real time      2.1895
     EDDAV:  cpu time      1.3106: real time      1.3109
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2678: real time      0.2679
    MIXING:  cpu time      0.0864: real time      0.0864
    --------------------------------------------
      LOOP:  cpu time      3.9625: real time      3.9650

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.5716822E-05  (-0.4020244E-07)
 number of electron     133.0000014 magnetization       1.1236857
 augmentation part       38.4827300 magnetization       0.5803330

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008642 electrons x Angstroem
 Tr[quadrupol]      -643.332889

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction          0.199026 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34423E-03    rms(broyden)= 0.34423E-03
  rms(prec ) = 0.58752E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9466
  2.7537  2.0368  1.1706  0.8301  0.1830  0.5092  0.3946  0.3437  0.2973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.76864759
  Ewald energy   TEWEN  =     28523.86994257
  -Hartree energ DENC   =    -38439.49044406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.71000831
  PAW double counting   =     11454.33414360   -11149.80639949
  entropy T*S    EENTRO =        -0.02411365
  eigenvalues    EBANDS =      -484.67576105
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73801683 eV

  energy without entropy =      -84.71390318  energy(sigma->0) =      -84.72596000


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




--------------------------------------- Iteration     19(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1092: real time      0.1092
    SETDIJ:  cpu time      2.1629: real time      2.1635
     EDDAV:  cpu time      1.3214: real time      1.3217
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2868: real time      0.2869
    MIXING:  cpu time      0.0909: real time      0.0909
    --------------------------------------------
      LOOP:  cpu time      3.9718: real time      3.9729

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.9935604E-05  (-0.5412880E-07)
 number of electron     133.0000014 magnetization       1.1235314
 augmentation part       38.4827148 magnetization       0.5802280

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008171 electrons x Angstroem
 Tr[quadrupol]      -643.329005

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.188171 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27764E-03    rms(broyden)= 0.27764E-03
  rms(prec ) = 0.48352E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0417
  2.9348  2.2628  1.7655  1.0203  0.6872  0.5279  0.1830  0.3927  0.3432  0.2994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.75779352
  Ewald energy   TEWEN  =     28523.86994257
  -Hartree energ DENC   =    -38439.42761610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70972465
  PAW double counting   =     11454.34029132   -11149.81245385
  entropy T*S    EENTRO =        -0.02411365
  eigenvalues    EBANDS =      -484.72755457
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73802676 eV

  energy without entropy =      -84.71391311  energy(sigma->0) =      -84.72596994


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




--------------------------------------- Iteration     19(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1234: real time      0.1234
    SETDIJ:  cpu time      2.1759: real time      2.1765
     EDDAV:  cpu time      1.3268: real time      1.3272
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2911: real time      0.2912
    MIXING:  cpu time      0.0783: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time      3.9962: real time      3.9973

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.1148687E-04  (-0.8153144E-07)
 number of electron     133.0000014 magnetization       1.1234501
 augmentation part       38.4827127 magnetization       0.5801384

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007489 electrons x Angstroem
 Tr[quadrupol]      -643.323439

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.172478 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22047E-03    rms(broyden)= 0.22046E-03
  rms(prec ) = 0.36612E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0916
  3.5321  2.5172  1.8681  1.0242  0.8267  0.1830  0.5409  0.4655  0.4039  0.3001
  0.3460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.74210212
  Ewald energy   TEWEN  =     28523.86994257
  -Hartree energ DENC   =    -38439.34075375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70937070
  PAW double counting   =     11454.34819360   -11149.82030764
  entropy T*S    EENTRO =        -0.02411517
  eigenvalues    EBANDS =      -484.79843002
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73803825 eV

  energy without entropy =      -84.71392308  energy(sigma->0) =      -84.72598066


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




--------------------------------------- Iteration     19(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0908: real time      0.0909
    SETDIJ:  cpu time      2.1948: real time      2.1960
     EDDAV:  cpu time      1.2823: real time      1.2826
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2976: real time      0.2978
    MIXING:  cpu time      0.0794: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time      3.9456: real time      3.9473

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4673660E-05  (-0.2404229E-07)
 number of electron     133.0000014 magnetization       1.1233759
 augmentation part       38.4827163 magnetization       0.5801100

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007143 electrons x Angstroem
 Tr[quadrupol]      -643.320567

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.164511 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16797E-03    rms(broyden)= 0.16796E-03
  rms(prec ) = 0.27980E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1537
  4.3532  2.5834  1.8267  1.2600  1.0114  0.6744  0.1830  0.5193  0.3001  0.4144
  0.3432  0.3755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.73413592
  Ewald energy   TEWEN  =     28523.86994257
  -Hartree energ DENC   =    -38439.29831012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70919315
  PAW double counting   =     11454.35345574   -11149.82558265
  entropy T*S    EENTRO =        -0.02411596
  eigenvalues    EBANDS =      -484.83272093
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73804292 eV

  energy without entropy =      -84.71392696  energy(sigma->0) =      -84.72598494


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




--------------------------------------- Iteration     19(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0902: real time      0.0902
    SETDIJ:  cpu time      2.1923: real time      2.1929
     EDDAV:  cpu time      1.2281: real time      1.2283
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2774: real time      0.2774
    MIXING:  cpu time      0.0811: real time      0.0812
    --------------------------------------------
      LOOP:  cpu time      3.8697: real time      3.8707

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.3295048E-05  (-0.1522061E-07)
 number of electron     133.0000014 magnetization       1.1233194
 augmentation part       38.4827192 magnetization       0.5800711

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006881 electrons x Angstroem
 Tr[quadrupol]      -643.318292

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.158479 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10267E-03    rms(broyden)= 0.10267E-03
  rms(prec ) = 0.16967E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1750
  4.7878  2.6116  1.7835  1.6900  1.0139  0.1830  0.6642  0.6152  0.5085  0.2999
  0.4129  0.3415  0.3633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.72810460
  Ewald energy   TEWEN  =     28523.86994257
  -Hartree energ DENC   =    -38439.26795316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70906115
  PAW double counting   =     11454.35791607   -11149.83006985
  entropy T*S    EENTRO =        -0.02411682
  eigenvalues    EBANDS =      -484.85689013
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73804622 eV

  energy without entropy =      -84.71392939  energy(sigma->0) =      -84.72598781


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




--------------------------------------- Iteration     19(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0873: real time      0.0873
    SETDIJ:  cpu time      2.1906: real time      2.1912
     EDDAV:  cpu time      1.1239: real time      1.1244
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2798: real time      0.2798
    MIXING:  cpu time      0.0823: real time      0.0823
    --------------------------------------------
      LOOP:  cpu time      3.7645: real time      3.7657

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.2037814E-05  (-0.6993561E-08)
 number of electron     133.0000014 magnetization       1.1232610
 augmentation part       38.4827205 magnetization       0.5799980

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006724 electrons x Angstroem
 Tr[quadrupol]      -643.316833

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.154862 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65067E-04    rms(broyden)= 0.65065E-04
  rms(prec ) = 0.10213E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2417
  5.3328  2.7361  2.3100  1.7402  1.0002  1.0002  0.7132  0.1830  0.4919  0.4841
  0.2999  0.3931  0.3406  0.3586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.72448775
  Ewald energy   TEWEN  =     28523.86994257
  -Hartree energ DENC   =    -38439.25187729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70901078
  PAW double counting   =     11454.35946325   -11149.83163386
  entropy T*S    EENTRO =        -0.02411794
  eigenvalues    EBANDS =      -484.86928286
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73804826 eV

  energy without entropy =      -84.71393032  energy(sigma->0) =      -84.72598929


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




--------------------------------------- Iteration     19(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0884: real time      0.0885
    SETDIJ:  cpu time      2.1873: real time      2.1879
     EDDAV:  cpu time      1.1768: real time      1.1773
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2817: real time      0.2817
    MIXING:  cpu time      0.0844: real time      0.0844
    --------------------------------------------
      LOOP:  cpu time      3.8192: real time      3.8204

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1807763E-05  (-0.7395945E-08)
 number of electron     133.0000014 magnetization       1.1232337
 augmentation part       38.4827209 magnetization       0.5799902

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006582 electrons x Angstroem
 Tr[quadrupol]      -643.315375

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.151589 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32956E-04    rms(broyden)= 0.32952E-04
  rms(prec ) = 0.49002E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2711
  5.7620  3.0252  2.4912  1.6944  1.2090  1.0264  0.6624  0.6624  0.1830  0.5271
  0.4394  0.2999  0.3941  0.3510  0.3390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.72121490
  Ewald energy   TEWEN  =     28523.86994257
  -Hartree energ DENC   =    -38439.23886328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70899872
  PAW double counting   =     11454.35903542   -11149.83122042
  entropy T*S    EENTRO =        -0.02411857
  eigenvalues    EBANDS =      -484.87899876
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73805006 eV

  energy without entropy =      -84.71393150  energy(sigma->0) =      -84.72599078


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




--------------------------------------- Iteration     19(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1104
    SETDIJ:  cpu time      2.1897: real time      2.1900
     EDDAV:  cpu time      1.0922: real time      1.0924
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2679: real time      0.2680
    MIXING:  cpu time      0.0861: real time      0.0861
    --------------------------------------------
      LOOP:  cpu time      3.7469: real time      3.7477

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.5563852E-06  (-0.1459428E-08)
 number of electron     133.0000014 magnetization       1.1232016
 augmentation part       38.4827200 magnetization       0.5799600

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006537 electrons x Angstroem
 Tr[quadrupol]      -643.314727

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.150555 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18832E-04    rms(broyden)= 0.18830E-04
  rms(prec ) = 0.27295E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3335
  6.2964  3.4151  2.5556  1.6462  1.6462  1.0251  0.8303  0.8303  0.1830  0.5668
  0.4996  0.4623  0.3000  0.3883  0.3508  0.3397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.72018104
  Ewald energy   TEWEN  =     28523.86994257
  -Hartree energ DENC   =    -38439.23393707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70900650
  PAW double counting   =     11454.35758127   -11149.82976832
  entropy T*S    EENTRO =        -0.02411863
  eigenvalues    EBANDS =      -484.88289735
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73805062 eV

  energy without entropy =      -84.71393199  energy(sigma->0) =      -84.72599130


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




--------------------------------------- Iteration     19(  18)  ---------------------------------------


    POTLOK:  cpu time      0.1123: real time      0.1124
    SETDIJ:  cpu time      2.1904: real time      2.1909
     EDDAV:  cpu time      1.0696: real time      1.0698
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2718: real time      0.2719
    MIXING:  cpu time      0.0879: real time      0.0880
    --------------------------------------------
      LOOP:  cpu time      3.7327: real time      3.7336

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.4463145E-06  (-0.1674905E-08)
 number of electron     133.0000014 magnetization       1.1231885
 augmentation part       38.4827182 magnetization       0.5799541

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006507 electrons x Angstroem
 Tr[quadrupol]      -643.313954

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.149864 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13898E-04    rms(broyden)= 0.13895E-04
  rms(prec ) = 0.22469E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3684
  6.7934  3.6875  2.5985  1.9921  1.6757  0.9785  0.9785  0.8657  0.1830  0.6551
  0.5210  0.5210  0.3000  0.4325  0.3897  0.3401  0.3510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.71949096
  Ewald energy   TEWEN  =     28523.86994257
  -Hartree energ DENC   =    -38439.22832497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70901821
  PAW double counting   =     11454.35543668   -11149.82761980
  entropy T*S    EENTRO =        -0.02411888
  eigenvalues    EBANDS =      -484.88783520
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73805107 eV

  energy without entropy =      -84.71393218  energy(sigma->0) =      -84.72599162


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




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


    POTLOK:  cpu time      0.1129: real time      0.1130
    SETDIJ:  cpu time      2.1901: real time      2.1907
     EDDAV:  cpu time      1.0747: real time      1.0750
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2704: real time      0.2705
    MIXING:  cpu time      0.0896: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time      3.7385: real time      3.7396

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1463632E-06  (-0.3828074E-09)
 number of electron     133.0000014 magnetization       1.1231772
 augmentation part       38.4827189 magnetization       0.5799396

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006514 electrons x Angstroem
 Tr[quadrupol]      -643.313647

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.150032 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11837E-04    rms(broyden)= 0.11836E-04
  rms(prec ) = 0.21644E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4138
  6.7915  4.3587  2.6778  2.2956  1.6505  1.2561  1.1165  0.8607  0.8003  0.1830
  0.5948  0.5519  0.4934  0.3000  0.4367  0.3893  0.3397  0.3514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.71965801
  Ewald energy   TEWEN  =     28523.86994257
  -Hartree energ DENC   =    -38439.22634429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70902293
  PAW double counting   =     11454.35428591   -11149.82646749
  entropy T*S    EENTRO =        -0.02411901
  eigenvalues    EBANDS =      -484.88998919
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73805121 eV

  energy without entropy =      -84.71393220  energy(sigma->0) =      -84.72599171


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




--------------------------------------- Iteration     19(  20)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1103
    SETDIJ:  cpu time      2.1957: real time      2.1964
     EDDAV:  cpu time      1.0299: real time      1.0302
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.2723: real time      0.2724
    MIXING:  cpu time      0.0922: real time      0.0922
    --------------------------------------------
      LOOP:  cpu time      3.7009: real time      3.7022

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.1401277E-06  (-0.2626061E-09)
 number of electron     133.0000014 magnetization       1.1231689
 augmentation part       38.4827199 magnetization       0.5799341

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006536 electrons x Angstroem
 Tr[quadrupol]      -643.313376

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.150526 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95862E-05    rms(broyden)= 0.95857E-05
  rms(prec ) = 0.17129E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4269
  6.8865  4.8864  2.7599  2.4227  1.6951  1.4689  1.0521  0.8347  0.8347  0.1830
  0.6234  0.6234  0.5304  0.4928  0.3000  0.4367  0.3889  0.3398  0.3512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.72015206
  Ewald energy   TEWEN  =     28523.86994257
  -Hartree energ DENC   =    -38439.22487335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70902908
  PAW double counting   =     11454.35367188   -11149.82585478
  entropy T*S    EENTRO =        -0.02411893
  eigenvalues    EBANDS =      -484.89195923
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73805135 eV

  energy without entropy =      -84.71393242  energy(sigma->0) =      -84.72599189


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




--------------------------------------- Iteration     19(  21)  ---------------------------------------


    POTLOK:  cpu time      0.1150: real time      0.1151
    SETDIJ:  cpu time      2.2050: real time      2.2060
     EDDAV:  cpu time      1.0531: real time      1.0534
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.3737: real time      3.3751

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.7727795E-07  (-0.1199398E-09)
 number of electron     133.0000014 magnetization       1.1231689
 augmentation part       38.4827199 magnetization       0.5799341

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006547 electrons x Angstroem
 Tr[quadrupol]      -643.313150

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.150770 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.72039635
  Ewald energy   TEWEN  =     28523.86994257
  -Hartree energ DENC   =    -38439.22302619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        94.70903046
  PAW double counting   =     11454.35380949   -11149.82599362
  entropy T*S    EENTRO =        -0.02411890
  eigenvalues    EBANDS =      -484.89405094
  atomic energy  EATOM  =      9626.57595936
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.73805143 eV

  energy without entropy =      -84.71393253  energy(sigma->0) =      -84.72599198


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -73.5555       2 -73.5736       3 -73.5729       4 -73.5852       5 -73.9465
       6 -73.7843       7 -73.9343       8 -73.9492       9 -74.4392      10 -73.4758
      11 -73.5078      12 -73.4497      13 -76.5465      14 -76.9627      15 -39.8254
 
 
 
 E-fermi :   0.2350     XC(G=0):  -5.8406     alpha+bet : -5.8271

 val. band max:        0.2134927397   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.2350952365   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0216024968
 Fermi energy:         0.2350282792

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9937      1.00000
      2     -16.2469      1.00000
      3      -9.0182      1.00000
      4      -8.1975      1.00000
      5      -7.3815      1.00000
      6      -6.9005      1.00000
      7      -6.4450      1.00000
      8      -6.4071      1.00000
      9      -6.3990      1.00000
     10      -6.2391      1.00000
     11      -6.1776      1.00000
     12      -6.1736      1.00000
     13      -6.0288      1.00000
     14      -5.7705      1.00000
     15      -5.7435      1.00000
     16      -5.7223      1.00000
     17      -5.6757      1.00000
     18      -5.5587      1.00000
     19      -5.5236      1.00000
     20      -5.3704      1.00000
     21      -4.2206      1.00000
     22      -4.0006      1.00000
     23      -3.9688      1.00000
     24      -3.7992      1.00000
     25      -3.7831      1.00000
     26      -3.7509      1.00000
     27      -3.5938      1.00000
     28      -3.4634      1.00000
     29      -3.4616      1.00000
     30      -3.1520      1.00000
     31      -3.1410      1.00000
     32      -3.0341      1.00000
     33      -3.0293      1.00000
     34      -2.9515      1.00000
     35      -2.7310      1.00000
     36      -2.7079      1.00000
     37      -2.6665      1.00000
     38      -2.5158      1.00000
     39      -2.2233      1.00000
     40      -2.0951      1.00000
     41      -1.9862      1.00000
     42      -1.4972      1.00000
     43      -1.3434      1.00000
     44      -1.2546      1.00000
     45      -1.2521      1.00000
     46      -1.2112      1.00000
     47      -1.2048      1.00000
     48      -1.1734      1.00000
     49      -1.0088      1.00000
     50      -0.8546      1.00000
     51      -0.6170      1.00000
     52      -0.5418      1.00000
     53      -0.3935      1.00000
     54      -0.2063      1.00000
     55      -0.1800      1.00000
     56      -0.0956      1.00000
     57      -0.0310      1.00000
     58      -0.0253      1.00000
     59       0.0384      1.00000
     60       0.0721      1.00000
     61       0.2135      0.72878
     62       0.2351      0.49924
     63       0.2450      0.38935
     64       0.4114      0.00000
     65       0.4202      0.00000
     66       0.5010      0.00000
     67       0.5600      0.00000
     68       0.5620      0.00000
     69       0.5646      0.00000
     70       0.6265      0.00000
     71       1.1548      0.00000
     72       1.2360      0.00000
     73       1.3568      0.00000
     74       1.6485      0.00000
     75       2.7402      0.00000
     76       2.8782      0.00000
     77       2.9337      0.00000
     78       2.9651      0.00000
     79       2.9727      0.00000
     80       3.0100      0.00000
     81       4.5579      0.00000
     82       5.4655      0.00000
     83       5.8540      0.00000
     84       5.9805      0.00000
     85       6.0493      0.00000
     86       6.1362      0.00000
     87       6.2320      0.00000
     88       6.2978      0.00000
     89       6.5157      0.00000
     90       6.5890      0.00000
     91       6.9980      0.00000
     92       7.0571      0.00000
     93       7.8406      0.00000
     94       7.9955      0.00000
     95       8.7016      0.00000
     96       9.3616      0.00000
     97       9.6636      0.00000
     98       9.9870      0.00000
     99      10.0945      0.00000
    100      10.5264      0.00000
    101      10.7929      0.00000
    102      10.9112      0.00000
    103      11.0445      0.00000
    104      11.2455      0.00000
    105      11.3052      0.00000
    106      11.3156      0.00000
    107      11.3920      0.00000
    108      11.7076      0.00000
    109      11.8155      0.00000
    110      11.9920      0.00000
    111      12.1705      0.00000
    112      12.2515      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9928      1.00000
      2     -16.2496      1.00000
      3      -8.2213      1.00000
      4      -7.1914      1.00000
      5      -7.1411      1.00000
      6      -6.2257      1.00000
      7      -5.9183      1.00000
      8      -5.8135      1.00000
      9      -5.6689      1.00000
     10      -5.5367      1.00000
     11      -5.4519      1.00000
     12      -5.3358      1.00000
     13      -5.3006      1.00000
     14      -5.1596      1.00000
     15      -5.1045      1.00000
     16      -4.8577      1.00000
     17      -4.8347      1.00000
     18      -4.6151      1.00000
     19      -4.5426      1.00000
     20      -4.4450      1.00000
     21      -4.4168      1.00000
     22      -4.1096      1.00000
     23      -4.0754      1.00000
     24      -4.0136      1.00000
     25      -3.9772      1.00000
     26      -3.8959      1.00000
     27      -3.8466      1.00000
     28      -3.6156      1.00000
     29      -3.5360      1.00000
     30      -3.4175      1.00000
     31      -3.2737      1.00000
     32      -3.2110      1.00000
     33      -3.1728      1.00000
     34      -3.1161      1.00000
     35      -3.0245      1.00000
     36      -2.9446      1.00000
     37      -2.8837      1.00000
     38      -2.8507      1.00000
     39      -2.7839      1.00000
     40      -2.7506      1.00000
     41      -2.7233      1.00000
     42      -2.6186      1.00000
     43      -2.4820      1.00000
     44      -2.4411      1.00000
     45      -2.3668      1.00000
     46      -2.0703      1.00000
     47      -1.9924      1.00000
     48      -1.9800      1.00000
     49      -1.8947      1.00000
     50      -1.7058      1.00000
     51      -1.6754      1.00000
     52      -1.5733      1.00000
     53      -1.5667      1.00000
     54      -1.4628      1.00000
     55      -1.4163      1.00000
     56      -1.2991      1.00000
     57      -1.2791      1.00000
     58      -1.1511      1.00000
     59      -0.9831      1.00000
     60      -0.8428      1.00000
     61      -0.7394      1.00000
     62      -0.6652      1.00000
     63      -0.6027      1.00000
     64      -0.4288      1.00000
     65      -0.3116      1.00000
     66      -0.0466      1.00000
     67      -0.0141      1.00000
     68       0.1288      0.99867
     69       0.2120      0.74250
     70       0.2819      0.09258
     71       0.6681      0.00000
     72       1.6200      0.00000
     73       2.1755      0.00000
     74       2.2409      0.00000
     75       2.2790      0.00000
     76       3.0583      0.00000
     77       3.1430      0.00000
     78       4.4662      0.00000
     79       4.8124      0.00000
     80       4.9756      0.00000
     81       5.0233      0.00000
     82       5.7611      0.00000
     83       6.2868      0.00000
     84       7.0541      0.00000
     85       7.4194      0.00000
     86       7.5520      0.00000
     87       7.6232      0.00000
     88       7.6512      0.00000
     89       7.7169      0.00000
     90       8.1202      0.00000
     91       8.1649      0.00000
     92       8.2109      0.00000
     93       8.3536      0.00000
     94       8.8757      0.00000
     95       9.0918      0.00000
     96       9.5914      0.00000
     97       9.6598      0.00000
     98       9.6941      0.00000
     99       9.7772      0.00000
    100      10.0065      0.00000
    101      10.1189      0.00000
    102      10.1843      0.00000
    103      10.5562      0.00000
    104      10.7649      0.00000
    105      10.9674      0.00000
    106      11.1915      0.00000
    107      11.6205      0.00000
    108      11.6697      0.00000
    109      11.9163      0.00000
    110      12.2448      0.00000
    111      12.4834      0.00000
    112      12.6218      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9921      1.00000
      2     -16.2558      1.00000
      3      -8.1991      1.00000
      4      -7.1780      1.00000
      5      -7.1394      1.00000
      6      -6.1759      1.00000
      7      -5.9230      1.00000
      8      -5.8622      1.00000
      9      -5.5859      1.00000
     10      -5.5002      1.00000
     11      -5.4443      1.00000
     12      -5.3321      1.00000
     13      -5.3303      1.00000
     14      -5.1698      1.00000
     15      -5.1244      1.00000
     16      -4.8565      1.00000
     17      -4.8357      1.00000
     18      -4.5992      1.00000
     19      -4.5442      1.00000
     20      -4.4530      1.00000
     21      -4.4265      1.00000
     22      -4.1335      1.00000
     23      -4.0546      1.00000
     24      -4.0223      1.00000
     25      -3.9677      1.00000
     26      -3.9445      1.00000
     27      -3.8489      1.00000
     28      -3.6603      1.00000
     29      -3.5345      1.00000
     30      -3.4485      1.00000
     31      -3.2904      1.00000
     32      -3.2220      1.00000
     33      -3.2046      1.00000
     34      -3.1477      1.00000
     35      -3.0345      1.00000
     36      -2.8888      1.00000
     37      -2.8548      1.00000
     38      -2.8057      1.00000
     39      -2.7805      1.00000
     40      -2.7572      1.00000
     41      -2.7321      1.00000
     42      -2.6052      1.00000
     43      -2.5087      1.00000
     44      -2.4311      1.00000
     45      -2.3454      1.00000
     46      -2.0127      1.00000
     47      -1.9919      1.00000
     48      -1.9381      1.00000
     49      -1.8307      1.00000
     50      -1.7771      1.00000
     51      -1.6603      1.00000
     52      -1.5751      1.00000
     53      -1.5547      1.00000
     54      -1.4725      1.00000
     55      -1.4495      1.00000
     56      -1.3979      1.00000
     57      -1.2915      1.00000
     58      -1.1597      1.00000
     59      -1.1137      1.00000
     60      -0.7248      1.00000
     61      -0.7120      1.00000
     62      -0.6611      1.00000
     63      -0.6054      1.00000
     64      -0.4718      1.00000
     65      -0.2960      1.00000
     66      -0.0607      1.00000
     67      -0.0007      1.00000
     68       0.1063      0.99986
     69       0.1865      0.91504
     70       0.3029      0.02739
     71       0.6387      0.00000
     72       1.6514      0.00000
     73       2.2139      0.00000
     74       2.2620      0.00000
     75       2.2907      0.00000
     76       3.1008      0.00000
     77       3.1411      0.00000
     78       4.2712      0.00000
     79       4.7568      0.00000
     80       4.9101      0.00000
     81       5.0794      0.00000
     82       5.7959      0.00000
     83       6.4031      0.00000
     84       6.8671      0.00000
     85       7.4345      0.00000
     86       7.5958      0.00000
     87       7.6422      0.00000
     88       7.6824      0.00000
     89       7.7240      0.00000
     90       8.0193      0.00000
     91       8.1332      0.00000
     92       8.2017      0.00000
     93       8.4828      0.00000
     94       8.8155      0.00000
     95       9.1843      0.00000
     96       9.5575      0.00000
     97       9.6454      0.00000
     98       9.6758      0.00000
     99       9.7654      0.00000
    100       9.9983      0.00000
    101      10.0916      0.00000
    102      10.3420      0.00000
    103      10.5477      0.00000
    104      10.7796      0.00000
    105      11.0214      0.00000
    106      11.3186      0.00000
    107      11.5121      0.00000
    108      11.7877      0.00000
    109      11.9388      0.00000
    110      12.2846      0.00000
    111      12.5766      0.00000
    112      12.6639      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9925      1.00000
      2     -16.2522      1.00000
      3      -8.2145      1.00000
      4      -7.1731      1.00000
      5      -7.1457      1.00000
      6      -6.1871      1.00000
      7      -5.9039      1.00000
      8      -5.8712      1.00000
      9      -5.6447      1.00000
     10      -5.5129      1.00000
     11      -5.4246      1.00000
     12      -5.3310      1.00000
     13      -5.2990      1.00000
     14      -5.1467      1.00000
     15      -5.1087      1.00000
     16      -4.8569      1.00000
     17      -4.8339      1.00000
     18      -4.6217      1.00000
     19      -4.5523      1.00000
     20      -4.4572      1.00000
     21      -4.4189      1.00000
     22      -4.1038      1.00000
     23      -4.0801      1.00000
     24      -4.0165      1.00000
     25      -3.9729      1.00000
     26      -3.9250      1.00000
     27      -3.8639      1.00000
     28      -3.6298      1.00000
     29      -3.5466      1.00000
     30      -3.4310      1.00000
     31      -3.2896      1.00000
     32      -3.2169      1.00000
     33      -3.1923      1.00000
     34      -3.1380      1.00000
     35      -3.0265      1.00000
     36      -2.8871      1.00000
     37      -2.8648      1.00000
     38      -2.8458      1.00000
     39      -2.7827      1.00000
     40      -2.7647      1.00000
     41      -2.7374      1.00000
     42      -2.6083      1.00000
     43      -2.5001      1.00000
     44      -2.4394      1.00000
     45      -2.3471      1.00000
     46      -2.0649      1.00000
     47      -1.9912      1.00000
     48      -1.9770      1.00000
     49      -1.8518      1.00000
     50      -1.7002      1.00000
     51      -1.6447      1.00000
     52      -1.5914      1.00000
     53      -1.5662      1.00000
     54      -1.4634      1.00000
     55      -1.4268      1.00000
     56      -1.3983      1.00000
     57      -1.2871      1.00000
     58      -1.1618      1.00000
     59      -1.0926      1.00000
     60      -0.7553      1.00000
     61      -0.7047      1.00000
     62      -0.6470      1.00000
     63      -0.5991      1.00000
     64      -0.4406      1.00000
     65      -0.3389      1.00000
     66      -0.0481      1.00000
     67       0.0043      1.00000
     68       0.1162      0.99961
     69       0.2032      0.81597
     70       0.2981      0.03730
     71       0.6216      0.00000
     72       1.6943      0.00000
     73       2.1696      0.00000
     74       2.2329      0.00000
     75       2.2860      0.00000
     76       3.0833      0.00000
     77       3.1505      0.00000
     78       4.4102      0.00000
     79       4.6719      0.00000
     80       4.9202      0.00000
     81       5.1136      0.00000
     82       5.6582      0.00000
     83       6.3640      0.00000
     84       6.9705      0.00000
     85       7.4942      0.00000
     86       7.5449      0.00000
     87       7.6035      0.00000
     88       7.6562      0.00000
     89       7.7482      0.00000
     90       8.0919      0.00000
     91       8.1612      0.00000
     92       8.1889      0.00000
     93       8.5272      0.00000
     94       8.9197      0.00000
     95       9.1562      0.00000
     96       9.5096      0.00000
     97       9.6478      0.00000
     98       9.7974      0.00000
     99       9.8351      0.00000
    100       9.9996      0.00000
    101      10.0699      0.00000
    102      10.3724      0.00000
    103      10.5298      0.00000
    104      10.8180      0.00000
    105      11.1147      0.00000
    106      11.3288      0.00000
    107      11.5590      0.00000
    108      11.6550      0.00000
    109      11.7471      0.00000
    110      12.2399      0.00000
    111      12.5222      0.00000
    112      12.6290      0.00000
 Fermi energy:         0.2350282792

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9868      1.00000
      2     -16.2354      1.00000
      3      -9.0030      1.00000
      4      -8.1915      1.00000
      5      -7.3742      1.00000
      6      -6.8551      1.00000
      7      -6.3773      1.00000
      8      -6.3248      1.00000
      9      -6.3121      1.00000
     10      -6.2084      1.00000
     11      -6.1457      1.00000
     12      -6.1406      1.00000
     13      -6.0074      1.00000
     14      -5.7493      1.00000
     15      -5.7248      1.00000
     16      -5.6906      1.00000
     17      -5.6563      1.00000
     18      -5.5018      1.00000
     19      -5.4683      1.00000
     20      -5.3345      1.00000
     21      -4.2030      1.00000
     22      -3.9778      1.00000
     23      -3.9464      1.00000
     24      -3.7360      1.00000
     25      -3.7219      1.00000
     26      -3.6856      1.00000
     27      -3.5076      1.00000
     28      -3.3460      1.00000
     29      -3.3421      1.00000
     30      -3.1051      1.00000
     31      -3.0895      1.00000
     32      -3.0034      1.00000
     33      -3.0015      1.00000
     34      -2.9100      1.00000
     35      -2.6679      1.00000
     36      -2.6385      1.00000
     37      -2.6140      1.00000
     38      -2.4850      1.00000
     39      -2.1943      1.00000
     40      -2.0702      1.00000
     41      -1.9574      1.00000
     42      -1.4624      1.00000
     43      -1.2666      1.00000
     44      -1.2109      1.00000
     45      -1.1839      1.00000
     46      -1.1621      1.00000
     47      -1.1429      1.00000
     48      -1.1291      1.00000
     49      -0.9349      1.00000
     50      -0.8156      1.00000
     51      -0.5833      1.00000
     52      -0.5165      1.00000
     53      -0.3551      1.00000
     54      -0.1379      1.00000
     55      -0.1152      1.00000
     56      -0.0436      1.00000
     57       0.0177      1.00000
     58       0.0231      1.00000
     59       0.0996      0.99994
     60       0.1378      0.99703
     61       0.3619      0.00017
     62       0.3679      0.00009
     63       0.3780      0.00003
     64       0.4528      0.00000
     65       0.4544      0.00000
     66       0.5525      0.00000
     67       0.5998      0.00000
     68       0.6393      0.00000
     69       0.6448      0.00000
     70       0.6532      0.00000
     71       1.1711      0.00000
     72       1.2425      0.00000
     73       1.3654      0.00000
     74       1.6640      0.00000
     75       2.7763      0.00000
     76       2.9231      0.00000
     77       2.9849      0.00000
     78       2.9989      0.00000
     79       3.0048      0.00000
     80       3.0599      0.00000
     81       4.5636      0.00000
     82       5.4723      0.00000
     83       5.8611      0.00000
     84       5.9986      0.00000
     85       6.0784      0.00000
     86       6.1952      0.00000
     87       6.2630      0.00000
     88       6.3237      0.00000
     89       6.5309      0.00000
     90       6.6362      0.00000
     91       7.0398      0.00000
     92       7.1051      0.00000
     93       7.8639      0.00000
     94       8.0107      0.00000
     95       8.7219      0.00000
     96       9.3716      0.00000
     97       9.6761      0.00000
     98       9.9983      0.00000
     99      10.1127      0.00000
    100      10.5363      0.00000
    101      10.8093      0.00000
    102      10.9255      0.00000
    103      11.0557      0.00000
    104      11.2587      0.00000
    105      11.3138      0.00000
    106      11.3221      0.00000
    107      11.3999      0.00000
    108      11.7140      0.00000
    109      11.8199      0.00000
    110      11.9935      0.00000
    111      12.1783      0.00000
    112      12.2516      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9859      1.00000
      2     -16.2381      1.00000
      3      -8.2158      1.00000
      4      -7.1716      1.00000
      5      -7.1192      1.00000
      6      -6.2151      1.00000
      7      -5.8994      1.00000
      8      -5.7921      1.00000
      9      -5.6443      1.00000
     10      -5.4840      1.00000
     11      -5.3975      1.00000
     12      -5.2912      1.00000
     13      -5.2629      1.00000
     14      -5.1132      1.00000
     15      -5.0608      1.00000
     16      -4.7728      1.00000
     17      -4.7363      1.00000
     18      -4.5567      1.00000
     19      -4.5002      1.00000
     20      -4.4122      1.00000
     21      -4.3794      1.00000
     22      -4.0789      1.00000
     23      -4.0047      1.00000
     24      -3.9504      1.00000
     25      -3.9235      1.00000
     26      -3.8396      1.00000
     27      -3.7832      1.00000
     28      -3.5705      1.00000
     29      -3.4818      1.00000
     30      -3.3876      1.00000
     31      -3.2364      1.00000
     32      -3.1627      1.00000
     33      -3.1463      1.00000
     34      -3.0718      1.00000
     35      -2.9983      1.00000
     36      -2.9045      1.00000
     37      -2.8431      1.00000
     38      -2.8200      1.00000
     39      -2.7466      1.00000
     40      -2.7139      1.00000
     41      -2.6951      1.00000
     42      -2.5707      1.00000
     43      -2.4366      1.00000
     44      -2.3733      1.00000
     45      -2.2881      1.00000
     46      -2.0200      1.00000
     47      -1.8998      1.00000
     48      -1.8738      1.00000
     49      -1.8490      1.00000
     50      -1.6597      1.00000
     51      -1.6415      1.00000
     52      -1.5458      1.00000
     53      -1.5052      1.00000
     54      -1.4274      1.00000
     55      -1.3625      1.00000
     56      -1.2559      1.00000
     57      -1.2393      1.00000
     58      -1.0926      1.00000
     59      -0.9205      1.00000
     60      -0.7939      1.00000
     61      -0.6794      1.00000
     62      -0.6178      1.00000
     63      -0.5205      1.00000
     64      -0.3762      1.00000
     65      -0.2550      1.00000
     66       0.0068      1.00000
     67       0.0443      1.00000
     68       0.1999      0.83993
     69       0.3344      0.00247
     70       0.3727      0.00005
     71       0.7154      0.00000
     72       1.6697      0.00000
     73       2.2281      0.00000
     74       2.3139      0.00000
     75       2.3406      0.00000
     76       3.0801      0.00000
     77       3.1794      0.00000
     78       4.4869      0.00000
     79       4.8345      0.00000
     80       5.0103      0.00000
     81       5.0523      0.00000
     82       5.7910      0.00000
     83       6.2947      0.00000
     84       7.0598      0.00000
     85       7.4280      0.00000
     86       7.5873      0.00000
     87       7.6508      0.00000
     88       7.6588      0.00000
     89       7.7276      0.00000
     90       8.1318      0.00000
     91       8.1878      0.00000
     92       8.2190      0.00000
     93       8.3756      0.00000
     94       8.9028      0.00000
     95       9.1063      0.00000
     96       9.6011      0.00000
     97       9.6705      0.00000
     98       9.7053      0.00000
     99       9.7951      0.00000
    100      10.0160      0.00000
    101      10.1266      0.00000
    102      10.1938      0.00000
    103      10.5663      0.00000
    104      10.7787      0.00000
    105      10.9677      0.00000
    106      11.1929      0.00000
    107      11.6321      0.00000
    108      11.6803      0.00000
    109      11.9256      0.00000
    110      12.2603      0.00000
    111      12.4998      0.00000
    112      12.6321      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9853      1.00000
      2     -16.2444      1.00000
      3      -8.1936      1.00000
      4      -7.1590      1.00000
      5      -7.1178      1.00000
      6      -6.1649      1.00000
      7      -5.9027      1.00000
      8      -5.8448      1.00000
      9      -5.5574      1.00000
     10      -5.4581      1.00000
     11      -5.3844      1.00000
     12      -5.2971      1.00000
     13      -5.2853      1.00000
     14      -5.1273      1.00000
     15      -5.0790      1.00000
     16      -4.7696      1.00000
     17      -4.7315      1.00000
     18      -4.5452      1.00000
     19      -4.4985      1.00000
     20      -4.4172      1.00000
     21      -4.3884      1.00000
     22      -4.1074      1.00000
     23      -3.9903      1.00000
     24      -3.9525      1.00000
     25      -3.9232      1.00000
     26      -3.8828      1.00000
     27      -3.7821      1.00000
     28      -3.6171      1.00000
     29      -3.4875      1.00000
     30      -3.4018      1.00000
     31      -3.2656      1.00000
     32      -3.1889      1.00000
     33      -3.1545      1.00000
     34      -3.0951      1.00000
     35      -3.0057      1.00000
     36      -2.8463      1.00000
     37      -2.8195      1.00000
     38      -2.7706      1.00000
     39      -2.7461      1.00000
     40      -2.7266      1.00000
     41      -2.6975      1.00000
     42      -2.5627      1.00000
     43      -2.4659      1.00000
     44      -2.3654      1.00000
     45      -2.2700      1.00000
     46      -1.9308      1.00000
     47      -1.8854      1.00000
     48      -1.8594      1.00000
     49      -1.7985      1.00000
     50      -1.7382      1.00000
     51      -1.6069      1.00000
     52      -1.5524      1.00000
     53      -1.4946      1.00000
     54      -1.4327      1.00000
     55      -1.4154      1.00000
     56      -1.3483      1.00000
     57      -1.2427      1.00000
     58      -1.1044      1.00000
     59      -1.0555      1.00000
     60      -0.6679      1.00000
     61      -0.6283      1.00000
     62      -0.6108      1.00000
     63      -0.5575      1.00000
     64      -0.4159      1.00000
     65      -0.2359      1.00000
     66      -0.0135      1.00000
     67       0.0619      1.00000
     68       0.1734      0.95929
     69       0.3078      0.01971
     70       0.3876      0.00001
     71       0.6978      0.00000
     72       1.7014      0.00000
     73       2.2686      0.00000
     74       2.3305      0.00000
     75       2.3483      0.00000
     76       3.1300      0.00000
     77       3.1687      0.00000
     78       4.2857      0.00000
     79       4.7826      0.00000
     80       4.9460      0.00000
     81       5.1101      0.00000
     82       5.8221      0.00000
     83       6.4141      0.00000
     84       6.8730      0.00000
     85       7.4437      0.00000
     86       7.6036      0.00000
     87       7.6796      0.00000
     88       7.7142      0.00000
     89       7.7276      0.00000
     90       8.0251      0.00000
     91       8.1555      0.00000
     92       8.2204      0.00000
     93       8.5050      0.00000
     94       8.8406      0.00000
     95       9.1979      0.00000
     96       9.5659      0.00000
     97       9.6584      0.00000
     98       9.6904      0.00000
     99       9.7804      0.00000
    100      10.0049      0.00000
    101      10.1031      0.00000
    102      10.3482      0.00000
    103      10.5537      0.00000
    104      10.7932      0.00000
    105      11.0244      0.00000
    106      11.3216      0.00000
    107      11.5214      0.00000
    108      11.7996      0.00000
    109      11.9506      0.00000
    110      12.3003      0.00000
    111      12.5835      0.00000
    112      12.6746      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9857      1.00000
      2     -16.2407      1.00000
      3      -8.2091      1.00000
      4      -7.1529      1.00000
      5      -7.1246      1.00000
      6      -6.1764      1.00000
      7      -5.8878      1.00000
      8      -5.8459      1.00000
      9      -5.6211      1.00000
     10      -5.4585      1.00000
     11      -5.3738      1.00000
     12      -5.2860      1.00000
     13      -5.2625      1.00000
     14      -5.1023      1.00000
     15      -5.0659      1.00000
     16      -4.7710      1.00000
     17      -4.7334      1.00000
     18      -4.5630      1.00000
     19      -4.5115      1.00000
     20      -4.4231      1.00000
     21      -4.3815      1.00000
     22      -4.0742      1.00000
     23      -4.0101      1.00000
     24      -3.9445      1.00000
     25      -3.9326      1.00000
     26      -3.8667      1.00000
     27      -3.7975      1.00000
     28      -3.5885      1.00000
     29      -3.4950      1.00000
     30      -3.3872      1.00000
     31      -3.2610      1.00000
     32      -3.1822      1.00000
     33      -3.1485      1.00000
     34      -3.0853      1.00000
     35      -2.9993      1.00000
     36      -2.8458      1.00000
     37      -2.8304      1.00000
     38      -2.8145      1.00000
     39      -2.7458      1.00000
     40      -2.7299      1.00000
     41      -2.7048      1.00000
     42      -2.5630      1.00000
     43      -2.4566      1.00000
     44      -2.3712      1.00000
     45      -2.2728      1.00000
     46      -2.0116      1.00000
     47      -1.8962      1.00000
     48      -1.8639      1.00000
     49      -1.8181      1.00000
     50      -1.6544      1.00000
     51      -1.6005      1.00000
     52      -1.5404      1.00000
     53      -1.5268      1.00000
     54      -1.4288      1.00000
     55      -1.3722      1.00000
     56      -1.3658      1.00000
     57      -1.2370      1.00000
     58      -1.1049      1.00000
     59      -1.0359      1.00000
     60      -0.6972      1.00000
     61      -0.6430      1.00000
     62      -0.5922      1.00000
     63      -0.5405      1.00000
     64      -0.3789      1.00000
     65      -0.2783      1.00000
     66       0.0024      1.00000
     67       0.0639      1.00000
     68       0.1834      0.92794
     69       0.3218      0.00705
     70       0.3876      0.00001
     71       0.6744      0.00000
     72       1.7449      0.00000
     73       2.2119      0.00000
     74       2.3130      0.00000
     75       2.3464      0.00000
     76       3.1090      0.00000
     77       3.1815      0.00000
     78       4.4285      0.00000
     79       4.6981      0.00000
     80       4.9497      0.00000
     81       5.1405      0.00000
     82       5.6904      0.00000
     83       6.3766      0.00000
     84       6.9766      0.00000
     85       7.5029      0.00000
     86       7.5535      0.00000
     87       7.6384      0.00000
     88       7.6844      0.00000
     89       7.7559      0.00000
     90       8.0977      0.00000
     91       8.1810      0.00000
     92       8.2109      0.00000
     93       8.5505      0.00000
     94       8.9457      0.00000
     95       9.1635      0.00000
     96       9.5246      0.00000
     97       9.6643      0.00000
     98       9.8068      0.00000
     99       9.8471      0.00000
    100      10.0145      0.00000
    101      10.0764      0.00000
    102      10.3743      0.00000
    103      10.5391      0.00000
    104      10.8311      0.00000
    105      11.1176      0.00000
    106      11.3318      0.00000
    107      11.5666      0.00000
    108      11.6665      0.00000
    109      11.7581      0.00000
    110      12.2562      0.00000
    111      12.5370      0.00000
    112      12.6370      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
 -6.625   0.004  -0.002  -0.007  -0.001  -6.724   0.003  -0.002
  0.004  -6.447   0.003  -0.003  -0.012   0.003  -6.551   0.003
 -0.002   0.003  -6.432   0.005  -0.002  -0.002   0.003  -6.536
 -0.007  -0.003   0.005  -6.448   0.004  -0.007  -0.003   0.005
 -0.001  -0.012  -0.002   0.004  -6.624  -0.001  -0.012  -0.002
 -6.724   0.003  -0.002  -0.007  -0.001  -6.807   0.003  -0.002
  0.003  -6.551   0.003  -0.003  -0.012   0.003  -6.639   0.003
 -0.002   0.003  -6.536   0.005  -0.002  -0.002   0.003  -6.625
 -0.007  -0.003   0.005  -6.552   0.004  -0.006  -0.003   0.004
 -0.001  -0.012  -0.002   0.004  -6.723  -0.001  -0.012  -0.002
 -0.001  -0.002  -0.059  -0.002  -0.001  -0.001  -0.002  -0.058
 -0.001  -0.003  -0.088  -0.003  -0.002  -0.001  -0.003  -0.086
 -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   0.006   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003
  0.001   0.000   0.000   0.006  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.606   0.004   0.003  -0.006   0.001  -6.705   0.004   0.003
  0.004  -6.432   0.004  -0.001  -0.011   0.004  -6.536   0.003
  0.003   0.004  -6.409   0.005   0.001   0.003   0.003  -6.515
 -0.006  -0.001   0.005  -6.432   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.607   0.001  -0.011   0.001
 -6.705   0.004   0.003  -0.006   0.001  -6.788   0.004   0.003
  0.004  -6.536   0.003  -0.001  -0.011   0.004  -6.624   0.003
  0.003   0.003  -6.515   0.005   0.001   0.003   0.003  -6.604
 -0.006  -0.001   0.005  -6.536   0.004  -0.006  -0.001   0.005
  0.001  -0.011   0.001   0.004  -6.706   0.001  -0.011   0.001
  0.002  -0.002  -0.059  -0.003   0.001   0.002  -0.002  -0.058
  0.003  -0.003  -0.088  -0.004   0.001   0.003  -0.003  -0.086
 -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   0.006   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
  2.541   0.008  -0.044  -0.187  -0.004  -1.707  -0.006   0.029   0.010   0.003  -0.006   0.001   0.001   0.002  -0.057  -0.000
  0.008   4.615   0.078  -0.072  -0.202  -0.004  -2.681  -0.050   0.049   0.032   0.030  -0.011  -0.278  -0.006  -0.001   0.021
 -0.044   0.078   4.489   0.112  -0.027   0.031  -0.051  -2.937  -0.073   0.019   1.051  -0.175  -0.002  -0.376  -0.002   0.000
 -0.187  -0.072   0.112   4.569   0.004   0.024   0.049  -0.071  -2.650  -0.001   0.040  -0.018  -0.001  -0.005  -0.279  -0.000
 -0.004  -0.202  -0.027   0.004   2.546   0.003   0.021   0.017  -0.003  -1.710  -0.003   0.000  -0.059  -0.003   0.001   0.003
 -1.707  -0.004   0.031   0.024   0.003   2.464   0.002  -0.021   0.105  -0.002   0.002   0.001  -0.000  -0.002   0.055   0.000
 -0.006  -2.681  -0.051   0.049   0.021   0.002   2.631   0.033  -0.034   0.099  -0.016   0.004   0.265   0.004   0.001  -0.019
  0.029  -0.050  -2.937  -0.071   0.017  -0.021   0.033   3.165   0.047  -0.012  -0.838   0.082   0.001   0.415   0.001  -0.000
  0.010   0.049  -0.073  -2.650  -0.003   0.105  -0.034   0.047   2.610   0.001  -0.021   0.008   0.001   0.003   0.266   0.000
  0.003   0.032   0.019  -0.001  -1.710  -0.002   0.099  -0.012   0.001   2.466   0.002  -0.000   0.057   0.002  -0.001  -0.003
 -0.006   0.030   1.051   0.040  -0.003   0.002  -0.016  -0.838  -0.021   0.002   2.415  -0.501  -0.000   0.191  -0.001   0.000
  0.001  -0.011  -0.175  -0.018   0.000   0.001   0.004   0.082   0.008  -0.000  -0.501   0.127   0.000  -0.075   0.000  -0.000
  0.001  -0.278  -0.002  -0.001  -0.059  -0.000   0.265   0.001   0.001   0.057  -0.000   0.000   0.254   0.001  -0.000  -0.014
  0.002  -0.006  -0.376  -0.005  -0.003  -0.002   0.004   0.415   0.003   0.002   0.191  -0.075   0.001   0.161   0.001  -0.000
 -0.057  -0.001  -0.002  -0.279   0.001   0.055   0.001   0.001   0.266  -0.001  -0.001   0.000  -0.000   0.001   0.253   0.000
 -0.000   0.021   0.000  -0.000   0.003   0.000  -0.019  -0.000   0.000  -0.003   0.000  -0.000  -0.014  -0.000   0.000   0.001
 -0.000   0.000   0.016   0.000   0.000   0.000  -0.000  -0.022   0.000   0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000   0.000   0.021  -0.000  -0.003   0.000  -0.000  -0.019   0.000   0.000  -0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.184   0.023   0.140   0.026   0.058  -0.116  -0.014  -0.085  -0.015  -0.040   0.019  -0.004  -0.002  -0.006  -0.004   0.000
  0.023   0.067   0.012   0.032   0.014  -0.015  -0.037  -0.007  -0.020  -0.009  -0.000  -0.000   0.001   0.000  -0.001   0.000
  0.140   0.012   0.190   0.005   0.089  -0.094  -0.007  -0.111  -0.003  -0.060   0.020  -0.001  -0.003  -0.008  -0.005   0.000
  0.026   0.032   0.005   0.086   0.008  -0.017  -0.020  -0.003  -0.050  -0.005  -0.003  -0.001  -0.000   0.002   0.001  -0.000
  0.058   0.014   0.089   0.008   0.119  -0.040  -0.008  -0.055  -0.005  -0.072   0.013  -0.002  -0.001  -0.004  -0.003   0.000
 -0.116  -0.015  -0.094  -0.017  -0.040   0.067   0.009   0.056   0.009   0.027  -0.011   0.002   0.002   0.004   0.002  -0.000
 -0.014  -0.037  -0.007  -0.020  -0.008   0.009   0.016   0.004   0.013   0.005  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.085  -0.007  -0.111  -0.003  -0.055   0.056   0.004   0.059   0.002   0.036  -0.013   0.001   0.002   0.004   0.003  -0.000
 -0.015  -0.020  -0.003  -0.050  -0.005   0.009   0.013   0.002   0.024   0.003   0.001   0.001  -0.000  -0.001  -0.001   0.000
 -0.040  -0.009  -0.060  -0.005  -0.072   0.027   0.005   0.036   0.003   0.038  -0.008   0.001   0.001   0.003   0.002  -0.000
  0.019  -0.000   0.020  -0.003   0.013  -0.011  -0.000  -0.013   0.001  -0.008  -0.006   0.003  -0.000  -0.002  -0.001   0.000
 -0.004  -0.000  -0.001  -0.001  -0.002   0.002   0.000   0.001   0.001   0.001   0.003  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.006   0.000  -0.008   0.002  -0.004   0.004  -0.000   0.004  -0.001   0.003  -0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.004  -0.001  -0.005   0.001  -0.003   0.002   0.000   0.003  -0.001   0.002  -0.001   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)        -0.023         0.023
    CHARGE:  cpu time      0.3906: real time      0.3909
    FORLOC:  cpu time      0.0140: real time      0.0140
    FORNL :  cpu time      1.9053: real time      1.9056
    STRESS:  cpu time      3.2270: real time      3.2278
    FORCOR:  cpu time      0.0478: real time      0.0478
    FORHAR:  cpu time      0.0091: real time      0.0091
    MIXING:  cpu time      0.1141: real time      0.1142
    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   289.56963   289.56963   289.56963
  Ewald   35312.67465 35304.41026-42093.23041   129.06139   103.75709    99.40806
  Hartree 37502.24541 37519.27764-36582.30465    77.18786    53.53583    47.74856
  E(xc)    -592.07445  -592.21593  -598.17280     0.17968     0.21051     0.21011
  Local  -75133.11558-75149.49227 76231.37478  -192.61857  -145.54856  -134.68610
  n-local    -3.39246    -2.09718    -3.82690     3.94809     1.34841     1.37564
  augment   629.33732   629.14444   672.96256    -2.49847    -1.14597    -1.50685
  Kinetic  1975.37271  1981.73133  2093.58100   -15.57695   -12.06052   -12.58414
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.38278   -19.67207     9.95322    -0.31696     0.09679    -0.03472
  in kB     -56.84348   -57.69187    29.18959    -0.92954     0.28385    -0.10181
  external pressure =      -28.45 kB  Pullay stress =        0.00 kB


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

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.125E+00 0.348E-01 0.192E+04   -.140E+00 -.468E-01 -.192E+04   0.950E-02 0.641E-02 -.120E+01   -.476E-05 0.620E-05 -.759E-03
   -.666E-01 0.817E-01 0.192E+04   0.139E+00 -.882E-01 -.192E+04   -.569E-01 0.466E-02 -.110E+01   0.541E-05 0.139E-05 -.740E-03
   0.769E-01 -.110E+00 0.192E+04   -.372E-01 0.148E+00 -.192E+04   -.183E-01 -.311E-01 -.127E+01   -.380E-05 -.497E-06 -.750E-03
   -.778E-02 0.377E-02 0.192E+04   0.343E-01 -.130E-01 -.192E+04   -.383E-01 0.134E-02 -.207E+01   0.373E-05 -.658E-05 -.749E-03
   0.490E+00 0.244E+01 0.216E+03   -.498E+00 -.275E+01 -.215E+03   0.214E-01 0.267E+00 0.101E+01   0.163E-04 -.991E-05 -.142E-02
   0.471E+00 -.937E+00 0.216E+03   -.424E+00 0.910E+00 -.216E+03   -.592E-01 0.525E-01 0.105E+01   -.168E-04 -.392E-05 -.142E-02
   -.257E+01 -.725E+00 0.214E+03   0.287E+01 0.938E+00 -.214E+03   -.255E+00 -.243E+00 0.100E+01   0.487E-05 -.242E-05 -.141E-02
   0.339E+01 -.745E+00 0.216E+03   -.360E+01 0.881E+00 -.215E+03   0.152E+00 -.110E+00 0.998E+00   -.510E-05 0.167E-04 -.142E-02
   0.154E+02 0.127E+02 -.133E+04   -.154E+02 -.126E+02 0.134E+04   -.259E-01 -.592E-01 -.109E+01   0.506E-05 -.451E-05 -.794E-03
   -.132E+02 0.451E+01 -.145E+04   0.131E+02 -.458E+01 0.145E+04   0.769E-01 0.802E-01 0.344E+00   -.552E-05 -.712E-06 -.807E-03
   -.783E+01 -.175E+02 -.145E+04   0.777E+01 0.177E+02 0.145E+04   0.589E-01 -.172E+00 0.115E+01   0.273E-05 -.711E-06 -.811E-03
   0.580E+01 -.703E+00 -.146E+04   -.576E+01 0.714E+00 0.146E+04   -.431E-01 -.604E-02 0.773E+00   -.121E-05 0.347E-05 -.802E-03
   0.123E+03 0.147E+03 -.127E+04   -.147E+03 -.175E+03 0.128E+04   0.237E+02 0.284E+02 -.661E+01   -.152E-04 -.365E-04 0.327E-05
   -.712E+02 -.162E+03 -.135E+04   0.538E+02 0.204E+03 0.136E+04   0.174E+02 -.413E+02 -.161E+02   -.341E-05 0.625E-04 0.137E-03
   -.873E+02 0.265E+02 -.217E+03   0.947E+02 -.298E+02 0.217E+03   -.741E+01 0.329E+01 -.154E+00   0.162E-04 -.399E-05 0.225E-04
 -----------------------------------------------------------------------------------------------
   -.335E+02 0.978E+01 0.233E+02   -.426E-13 -.107E-13 0.136E-11   0.335E+02 -.978E+01 -.233E+02   -.151E-05 0.206E-04 -.117E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.005373     -0.005661     -1.022066
      4.15779      0.80017      8.00000         0.015068     -0.001951     -0.937895
      2.77186      3.20067      8.00000         0.021430      0.007208     -1.060050
      5.54372      3.20067      8.00000        -0.011678     -0.007913     -1.480419
      5.54372      1.60033     10.26321         0.013788     -0.040073      1.197767
      2.77186      1.60033     10.26321        -0.012364      0.025616      1.007903
      6.92965      4.00083     10.26321         0.043997     -0.029599      1.177967
      4.15779      4.00083     10.26321        -0.058028      0.025541      1.117204
      5.49663      0.00501     12.75446        -0.004543      0.006481     -0.000763
      5.49948      4.80010     12.66157        -0.001109      0.003430      0.000614
      6.88143      2.40146     12.67682        -0.001882      0.005057      0.000475
      4.11424      2.40399     12.66516        -0.001615      0.004816      0.000758
      8.24364      4.71278     14.77660        -0.026508      0.005307     -0.007480
      0.71539      0.92010     15.39450         0.003289     -0.023103     -0.021030
      1.61167      0.50627     15.40402         0.025528      0.024843      0.027014
 -----------------------------------------------------------------------------------
    total drift:                               -0.000821      0.000453     -0.000488


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.73805143 eV

  energy  without entropy=      -84.71393253  energy(sigma->0) =      -84.72599198
 d Force =-0.1682621E-04[-0.810E-03, 0.777E-03]  d Energy =-0.1860761E-04 0.178E-05
 d Force =-0.6545320E+01[-0.652E+01,-0.658E+01]  d Ewald  =-0.6545409E+01 0.886E-04
 


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


    POTLOK:  cpu time      2.2985: real time      2.2992


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


 Finite differences progress:
  Degree of freedom:   9/  9
  Displacement:        2/  2
  Total:              18/ 18
 
 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
              13X         13Y         13Z         14X         14Y         14Z         15X         15Y         15Z 
 13X   -12.806496   -9.641166   -3.669426    9.229500    4.825605    3.634554    2.180771    4.083548    1.697370
 13Y    -9.643494  -13.213318   -2.986527    8.151153   11.688499    5.422023    0.892911   -0.292446   -0.067808
 13Z    -3.665354   -2.979035  -14.720735    3.891010    3.738312    4.799021    0.858948    0.841838    0.425006
 14X     9.228764    8.145993    3.892466  -42.864965   10.890711   -5.381289   33.381043  -18.827299    0.024102
 14Y     4.829500   11.686948    3.746293   10.842804  -23.426556   -7.679278  -15.590850   11.959609    1.605437
 14Z     3.632693    5.415904    4.802388   -5.377512   -7.670496   -8.498219    0.907489    0.667833    1.362074
 15X     2.181320    0.892799    0.859760   33.383663  -15.633239    0.911531  -35.444431   14.738489   -2.049844
 15Y     4.082651   -0.291865    0.841719  -18.783146   11.961460    0.669237   14.696460  -11.693750   -1.392324
 15Z     1.697170   -0.067382    0.426256    0.020100    1.604609    1.360903   -2.045296   -1.391475   -1.763512
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =  105.134345 THz   660.578574 2PiTHz 3506.904277 cm-1   434.800520 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  
      5.496633  0.005013 12.754461            0           0           0  
      5.499485  4.800100 12.661567            0           0           0  
      6.881433  2.401455 12.676817            0           0           0  
      4.114244  2.403987 12.665163            0           0           0  
      8.243637  4.712781 14.776601     0.000798   -0.004328   -0.001653  
      0.715390  0.920101 15.394500    -0.219474    0.109841   -0.003493  
      1.611667  0.506268 15.419022     0.872186   -0.422275    0.026602  
 
   2 f  =   39.540955 THz   248.443146 2PiTHz 1318.944279 cm-1   163.528175 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  
      5.496633  0.005013 12.754461            0           0           0  
      5.499485  4.800100 12.661567            0           0           0  
      6.881433  2.401455 12.676817            0           0           0  
      4.114244  2.403987 12.665163            0           0           0  
      8.243637  4.712781 14.776601     0.211339    0.013332    0.056349  
      0.715390  0.920101 15.394500    -0.113479    0.176079    0.058152  
      1.611667  0.506268 15.419022    -0.397450   -0.744236   -0.439165  
 
   3 f  =   25.906297 THz   162.774066 2PiTHz  864.141060 cm-1   107.139788 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  
      5.496633  0.005013 12.754461            0           0           0  
      5.499485  4.800100 12.661567            0           0           0  
      6.881433  2.401455 12.676817            0           0           0  
      4.114244  2.403987 12.665163            0           0           0  
      8.243637  4.712781 14.776601    -0.396741   -0.505106   -0.266966  
      0.715390  0.920101 15.394500     0.381452    0.499950    0.333030  
      1.611667  0.506268 15.419022     0.027382   -0.014865   -0.094120  
 
   4 f  =   14.226584 THz    89.388261 2PiTHz  474.547747 cm-1    58.836396 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  
      5.496633  0.005013 12.754461            0           0           0  
      5.499485  4.800100 12.661567            0           0           0  
      6.881433  2.401455 12.676817            0           0           0  
      4.114244  2.403987 12.665163            0           0           0  
      8.243637  4.712781 14.776601     0.183569    0.303653   -0.890774  
      0.715390  0.920101 15.394500    -0.081895   -0.121658    0.210530  
      1.611667  0.506268 15.419022     0.020373    0.044976   -0.111133  
 
   5 f  =   12.569512 THz    78.976573 2PiTHz  419.273790 cm-1    51.983301 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  
      5.496633  0.005013 12.754461            0           0           0  
      5.499485  4.800100 12.661567            0           0           0  
      6.881433  2.401455 12.676817            0           0           0  
      4.114244  2.403987 12.665163            0           0           0  
      8.243637  4.712781 14.776601     0.133954   -0.114380   -0.210429  
      0.715390  0.920101 15.394500     0.048073    0.138227   -0.208869  
      1.611667  0.506268 15.419022    -0.203735   -0.353404    0.832614  
 
   6 f  =    7.144400 THz    44.889586 2PiTHz  238.311517 cm-1    29.546849 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  
      5.496633  0.005013 12.754461            0           0           0  
      5.499485  4.800100 12.661567            0           0           0  
      6.881433  2.401455 12.676817            0           0           0  
      4.114244  2.403987 12.665163            0           0           0  
      8.243637  4.712781 14.776601     0.264638    0.306267    0.294758  
      0.715390  0.920101 15.394500     0.110831    0.100847    0.810926  
      1.611667  0.506268 15.419022     0.016840    0.009440    0.262407  
 
   7 f  =    3.340259 THz    20.987467 2PiTHz  111.419051 cm-1    13.814195 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  
      5.496633  0.005013 12.754461            0           0           0  
      5.499485  4.800100 12.661567            0           0           0  
      6.881433  2.401455 12.676817            0           0           0  
      4.114244  2.403987 12.665163            0           0           0  
      8.243637  4.712781 14.776601    -0.768403    0.589314    0.015226  
      0.715390  0.920101 15.394500     0.008888    0.006961   -0.004973  
      1.611667  0.506268 15.419022    -0.098818   -0.208577    0.092801  
 
   8 f  =    1.943298 THz    12.210101 2PiTHz   64.821443 cm-1     8.036831 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  
      5.496633  0.005013 12.754461            0           0           0  
      5.499485  4.800100 12.661567            0           0           0  
      6.881433  2.401455 12.676817            0           0           0  
      4.114244  2.403987 12.665163            0           0           0  
      8.243637  4.712781 14.776601    -0.292393   -0.431560   -0.025638  
      0.715390  0.920101 15.394500    -0.592395   -0.449282    0.370286  
      1.611667  0.506268 15.419022    -0.133984   -0.077411    0.117315  
 
   9 f  =    1.445180 THz     9.080332 2PiTHz   48.206006 cm-1     5.976780 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  
      5.496633  0.005013 12.754461            0           0           0  
      5.499485  4.800100 12.661567            0           0           0  
      6.881433  2.401455 12.676817            0           0           0  
      4.114244  2.403987 12.665163            0           0           0  
      8.243637  4.712781 14.776601     0.017912    0.109766    0.004561  
      0.715390  0.920101 15.394500    -0.648950    0.678970   -0.054865  
      1.611667  0.506268 15.419022    -0.103209    0.301782    0.027173  
 
 Finite differences POTIM=   1.4999999999999999E-002
     LOOP+:  cpu time     92.3100: real time     92.3549
 vacuum level on the upper side and lower side of the slab         5.874         5.947
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   573938. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      29024. kBytes
   fftplans                                :      77276. kBytes
   grid                                    :     222348. kBytes
   one-center                              :        466. kBytes
   wavefun                                 :     214824. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1752.003
                            User time (sec):     1731.269
                          System time (sec):       20.734
                         Elapsed time (sec):     1752.888
  
                   Maximum memory used (kb):     2170700.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      9611551
                          Major page faults:            0
                 Voluntary context switches:        48855
