 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jun 07 2018 19:26:33) complex          
  
 executed on             LinuxIFC date 2021.03.03  15:04:48
 running on  144 total cores
 distrk:  each k-point on  144 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  72 cores,    2 groups


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


 INCAR:
 POTCAR:    PAW_PBE Ru_pv 28Jan2005               
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default,   NCORE=1            might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE Ru_pv 28Jan2005               
   VRHFIN =Ru: 4p5s4d                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1873.4746 eV,  137.6965 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ru_pv 28Jan2005                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.170    partial core radius                                     
   POMASS =  101.070; ZVAL   =   14.000    mass and valenz                      
   RCORE  =    2.500    outmost cutoff radius                                   
   RWIGS  =    2.650; RWIGS  =    1.402    wigner-seitz radius (au A)           
   ENMAX  =  240.049; ENMIN  =  180.037 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  430.792                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.546    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.520    radius for radial grids                                 
   RDEPT  =    2.044    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   11 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -21933.2692   2.0000                                         
     2  0  0.50     -3153.4096   2.0000                                         
     2  1  1.50     -2823.9548   6.0000                                         
     3  0  0.50      -555.3322   2.0000                                         
     3  1  1.50      -447.1024   6.0000                                         
     3  2  2.50      -273.0570  10.0000                                         
     4  0  0.50       -76.3589   2.0000                                         
     4  1  1.50       -46.4050   6.0000                                         
     4  2  2.50        -5.2029   7.0000                                         
     5  0  0.50        -4.2392   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -46.4050190     23  2.100                                             
     1      4.0817478     23  2.100                                             
     2     -5.2028758     23  2.500                                             
     2     -6.5634584     23  2.500                                             
     0     -4.2392192     23  2.500                                             
     0      7.0918828     23  2.500                                             
     3     -5.4423304     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=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    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   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  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=           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 O 08Apr2002                   
   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                   
   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
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind:          For very  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Ru_pv 28Jan2005               :
 energy of atom  1       EATOM=-1873.4746
 kinetic energy error for atom=    0.0074 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  2       EATOM= -147.1560
 kinetic energy error for atom=    0.0076 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  3       EATOM= -432.3788
 kinetic energy error for atom=    0.0224 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  4       EATOM=  -12.4884
 kinetic energy error for atom=    0.0020 (will be added to EATOM!!)
 
 
 POSCAR: PMe3                                    
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.426  0.456  0.454-  17 2.07  10 2.53   8 2.53  13 2.56   6 2.66   2 2.70   4 2.81
   2  0.433  0.472  0.547-  10 2.51  12 2.52  13 2.52   3 2.64   1 2.70   4 2.76
   3  0.524  0.463  0.569-   4 2.50  10 2.51   5 2.53   2 2.64  12 2.65   9 2.68
   4  0.494  0.407  0.507-  16 2.07   5 2.49   3 2.50  10 2.53   6 2.66   2 2.76   1 2.81
   5  0.573  0.446  0.496-   4 2.49  10 2.51   3 2.53   6 2.65   7 2.70   9 2.70
   6  0.515  0.442  0.423-  10 2.49   7 2.61   8 2.62   5 2.65   1 2.66   4 2.66
   7  0.564  0.520  0.436-  10 2.50   6 2.61   9 2.67  11 2.69   5 2.70   8 2.71
   8  0.470  0.523  0.413-  10 2.49   1 2.53  13 2.60   6 2.62   7 2.71  11 2.74
   9  0.568  0.536  0.528-  21 1.84  10 2.51  11 2.56  12 2.63   7 2.67   3 2.68   5 2.70
  10  0.498  0.495  0.491-   6 2.49   8 2.49  13 2.49   7 2.50   5 2.51   9 2.51   3 2.51   2 2.51
                            11 2.51  12 2.51   1 2.53   4 2.53
  11  0.507  0.583  0.479-  21 1.84  10 2.51   9 2.56  12 2.64   7 2.69  13 2.71   8 2.74
  12  0.481  0.546  0.561-  10 2.51   2 2.52   9 2.63  11 2.64  13 2.64   3 2.65
  13  0.421  0.539  0.489-  10 2.49   2 2.52   1 2.56   8 2.60  12 2.64  11 2.71
  14  0.380  0.308  0.469-  18 1.09  20 1.10  19 1.10  15 1.50
  15  0.410  0.353  0.472-  17 1.28  16 1.29  14 1.50
  16  0.449  0.350  0.495-  15 1.29   4 2.07
  17  0.394  0.390  0.452-  15 1.28   1 2.07
  18  0.350  0.313  0.445-  14 1.09
  19  0.367  0.299  0.504-  14 1.10
  20  0.402  0.279  0.456-  14 1.10
  21  0.565  0.598  0.506-   9 1.84  11 1.84
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.

 
 
 KPOINTS: K-Points                                

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    160
   number of dos      NEDOS =   2000   number of ions     NIONS =     21
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  19123
   dimension x,y,z NGX =   210 NGY =  210 NGZ =  210
   dimension x,y,z NGXF=   420 NGYF=  420 NGZF=  420
   support grid    NGXF=   420 NGYF=  420 NGZF=  420
   ions per type =              13   2   2   4
   NGX,Y,Z   is equivalent  to a cutoff of  12.47, 12.36, 12.25 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.94, 24.72, 24.50 a.u.

 SYSTEM =  Ru147                                   
 POSCAR =  PMe3                                    

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.  51.05 51.51 51.96*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    650;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-03   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   0.00000
 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.4000    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 =****** mass=  -0.179E-25a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 101.07 12.01 16.00  1.00
  Ionic Valenz
   ZVAL   =  14.00  4.00  6.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     206.0000    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
   ISMEAR =     0;   SIGMA  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   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 = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =    1073.50      7244.34
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.342261  0.646779  1.593817  0.117142
  Thomas-Fermi vector in A             =   1.247476
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     12    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   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

 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
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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
 
 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



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           57
 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  =   0.02


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


  energy-cutoff  :      500.00
  volume of cell :    22543.50
      direct lattice vectors                 reciprocal lattice vectors
    28.000000000  0.000000000  0.000000000     0.035714286  0.000000000  0.000000000
     0.000000000 28.250000000  0.000000000     0.000000000  0.035398230  0.000000000
     0.000000000  0.000000000 28.500000000     0.000000000  0.000000000  0.035087719

  length of vectors
    28.000000000 28.250000000 28.500000000     0.035714286  0.035398230  0.035087719


 
 k-points in units of 2pi/SCALE and weight: K-Points                                
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: K-Points                                
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.42615069  0.45600919  0.45357478
   0.43295294  0.47216348  0.54653587
   0.52398443  0.46297392  0.56873485
   0.49423808  0.40697290  0.50723596
   0.57304183  0.44645576  0.49586103
   0.51464134  0.44208992  0.42285709
   0.56351754  0.51971471  0.43580387
   0.46983798  0.52297450  0.41282242
   0.56800243  0.53627934  0.52777984
   0.49830903  0.49502486  0.49065367
   0.50698684  0.58275331  0.47924752
   0.48097208  0.54620832  0.56071207
   0.42131176  0.53910136  0.48911190
   0.38014467  0.30813565  0.46867312
   0.40968605  0.35252726  0.47156258
   0.44902399  0.35040087  0.49470025
   0.39397481  0.39001308  0.45159673
   0.34952223  0.31312317  0.44533572
   0.36740390  0.29893219  0.50401801
   0.40230729  0.27853958  0.45647055
   0.56480081  0.59754468  0.50632165
 
 position of ions in cartesian coordinates  (Angst):
  11.93221931 12.88225974 12.92688134
  12.12268236 13.33861830 15.57627240
  14.67156397 13.07901317 16.20894329
  13.83866633 11.49698440 14.45622473
  16.04517132 12.61237525 14.13203925
  14.40995766 12.48904020 12.05142713
  15.77849119 14.68194052 12.42041021
  13.15546343 14.77402972 11.76543911
  15.90406806 15.14989139 15.04172546
  13.95265282 13.98445220 13.98362947
  14.19563162 16.46278110 13.65855441
  13.46721823 15.43038492 15.98029407
  11.79672915 15.22961346 13.93968904
  10.64405081  8.70483203 13.35718395
  11.47120942  9.95889513 13.43953340
  12.57267161  9.89882453 14.09895700
  11.03129460 11.01786940 12.87050679
   9.78662245  8.84572967 12.69206790
  10.28730907  8.44483447 14.36451328
  11.26460398  7.86874314 13.00941068
  15.81442261 16.88063726 14.43016710
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  572287

 maximum and minimum number of plane-waves per node :      7955     7941

 maximum number of plane-waves:    572287
 maximum index in each direction: 
   IXMAX=   51   IYMAX=   51   IZMAX=   51
   IXMIN=  -51   IYMIN=  -51   IZMIN=  -51


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0   141124. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       7255. kBytes
   fftplans  :      21817. kBytes
   grid      :      61608. kBytes
   one-center:         31. kBytes
   wavefun   :      20413. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =103   NGY =103   NGZ =103
  (NGX  =420   NGY  =420   NGZ  =420)
  gives a total of ****** points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     206.0000000 magnetization      13.0000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          164 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.063
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0016: real time    0.0016


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


    POTLOK:  cpu time    1.0842: real time    1.0909
    SETDIJ:  cpu time    0.0122: real time    0.0122
     EDDAV:  cpu time    9.5426: real time    9.5662
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time   10.6397: real time   10.6700

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.2662176E+04  (-0.5475438E+04)
 number of electron     206.0000000 magnetization      13.0000000
 augmentation part      206.0000000 magnetization      13.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75183.38266652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       832.25884283
  PAW double counting   =     21309.49145201   -21122.67486545
  entropy T*S    EENTRO =        -0.02035589
  eigenvalues    EBANDS =     -2171.35008023
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      2662.17609699 eV

  energy without entropy =     2662.19645288  energy(sigma->0) =     2662.18627494


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




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


     EDDAV:  cpu time   12.4320: real time   12.4648
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time   12.4326: real time   12.4654

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.2025814E+04  (-0.1907144E+04)
 number of electron     206.0000000 magnetization      13.0000000
 augmentation part      206.0000000 magnetization      13.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75183.38266652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       832.25884283
  PAW double counting   =     21309.49145201   -21122.67486545
  entropy T*S    EENTRO =        -0.02048401
  eigenvalues    EBANDS =     -4197.16379912
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       636.36224999 eV

  energy without entropy =      636.38273399  energy(sigma->0) =      636.37249199


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




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


     EDDAV:  cpu time   11.6782: real time   11.7102
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time   11.6788: real time   11.7108

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.6470324E+03  (-0.5859777E+03)
 number of electron     206.0000000 magnetization      13.0000000
 augmentation part      206.0000000 magnetization      13.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75183.38266652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       832.25884283
  PAW double counting   =     21309.49145201   -21122.67486545
  entropy T*S    EENTRO =        -0.00056531
  eigenvalues    EBANDS =     -4844.21608853
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.67012072 eV

  energy without entropy =      -10.66955541  energy(sigma->0) =      -10.66983807


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




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


     EDDAV:  cpu time   10.3995: real time   10.4285
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time   10.4001: real time   10.4291

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1281284E+03  (-0.1124608E+03)
 number of electron     206.0000000 magnetization      13.0000000
 augmentation part      206.0000000 magnetization      13.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75183.38266652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       832.25884283
  PAW double counting   =     21309.49145201   -21122.67486545
  entropy T*S    EENTRO =        -0.00072479
  eigenvalues    EBANDS =     -4972.34429739
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -138.79848907 eV

  energy without entropy =     -138.79776427  energy(sigma->0) =     -138.79812667


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




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


     EDDAV:  cpu time   10.2496: real time   10.2782
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.5504: real time    0.5518
    MIXING:  cpu time    0.0170: real time    0.0171
    --------------------------------------------
      LOOP:  cpu time   10.8176: real time   10.8478

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.1035427E+02  (-0.8873788E+01)
 number of electron     205.9999980 magnetization      12.8062330
 augmentation part       68.0068854 magnetization       6.6797087

 Broyden mixing:
  rms(total) = 0.42471E+01    rms(broyden)= 0.42469E+01
  rms(prec ) = 0.43094E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75183.38266652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       832.25884283
  PAW double counting   =     21309.49145201   -21122.67486545
  entropy T*S    EENTRO =        -0.00993912
  eigenvalues    EBANDS =     -4982.68935650
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -149.15276251 eV

  energy without entropy =     -149.14282339  energy(sigma->0) =     -149.14779295


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




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


    POTLOK:  cpu time    1.0588: real time    1.0648
    SETDIJ:  cpu time    0.0121: real time    0.0121
     EDDAV:  cpu time    9.3499: real time    9.3727
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.5376: real time    0.5389
    MIXING:  cpu time    0.0172: real time    0.0173
    --------------------------------------------
      LOOP:  cpu time   10.9760: real time   11.0064

 eigenvalue-minimisations  :   744
 total energy-change (2. order) : 0.1067544E+02  (-0.4217068E+01)
 number of electron     205.9999978 magnetization      12.7371205
 augmentation part       68.9572894 magnetization       5.1055594

 Broyden mixing:
  rms(total) = 0.19460E+01    rms(broyden)= 0.19459E+01
  rms(prec ) = 0.20259E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0894
  1.0894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75278.35811588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       829.51113467
  PAW double counting   =     22927.11098330   -22762.47099448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4852.12409848
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -138.47732063 eV

  energy without entropy =     -138.47732063  energy(sigma->0) =     -138.47732063


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




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


    POTLOK:  cpu time    1.0536: real time    1.0594
    SETDIJ:  cpu time    0.0119: real time    0.0119
     EDDAV:  cpu time    9.3509: real time    9.3737
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5424: real time    0.5437
    MIXING:  cpu time    0.0172: real time    0.0173
    --------------------------------------------
      LOOP:  cpu time   10.9770: real time   11.0070

 eigenvalue-minimisations  :   744
 total energy-change (2. order) :-0.2252555E+02  (-0.5291851E+01)
 number of electron     205.9999980 magnetization      12.6100727
 augmentation part       69.6563159 magnetization       8.2682944

 Broyden mixing:
  rms(total) = 0.48205E+01    rms(broyden)= 0.48205E+01
  rms(prec ) = 0.53971E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7829
  1.3351  0.2307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75326.01814192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       829.58003623
  PAW double counting   =     23904.44500105   -23748.47601981
  entropy T*S    EENTRO =        -0.01128222
  eigenvalues    EBANDS =     -4818.37623219
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -161.00286862 eV

  energy without entropy =     -160.99158640  energy(sigma->0) =     -160.99722751


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




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


    POTLOK:  cpu time    1.0548: real time    1.0611
    SETDIJ:  cpu time    0.0117: real time    0.0117
     EDDAV:  cpu time    9.1250: real time    9.1473
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5417: real time    0.5430
    MIXING:  cpu time    0.0174: real time    0.0174
    --------------------------------------------
      LOOP:  cpu time   10.7514: real time   10.7813

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.2213554E+02  (-0.3861692E+01)
 number of electron     205.9999980 magnetization      12.5603944
 augmentation part       69.2663482 magnetization       5.4594729

 Broyden mixing:
  rms(total) = 0.19229E+01    rms(broyden)= 0.19228E+01
  rms(prec ) = 0.21639E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7023
  1.4769  0.4380  0.1920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75352.93829641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       829.75731053
  PAW double counting   =     24333.25920137   -24180.34557202
  entropy T*S    EENTRO =        -0.01035303
  eigenvalues    EBANDS =     -4766.44339252
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -138.86733183 eV

  energy without entropy =     -138.85697880  energy(sigma->0) =     -138.86215531


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




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


    POTLOK:  cpu time    1.0579: real time    1.0651
    SETDIJ:  cpu time    0.0120: real time    0.0120
     EDDAV:  cpu time    9.0539: real time    9.0759
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.5418: real time    0.5431
    MIXING:  cpu time    0.0179: real time    0.0179
    --------------------------------------------
      LOOP:  cpu time   10.6841: real time   10.7148

 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.1279553E+01  (-0.1239677E+01)
 number of electron     205.9999978 magnetization      12.5420642
 augmentation part       69.1338763 magnetization       4.9850894

 Broyden mixing:
  rms(total) = 0.15797E+01    rms(broyden)= 0.15797E+01
  rms(prec ) = 0.17828E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6286
  1.5227  0.5725  0.2686  0.1505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75378.57590370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       829.75050267
  PAW double counting   =     24540.19717499   -24388.69966966
  entropy T*S    EENTRO =        -0.00013950
  eigenvalues    EBANDS =     -4738.11351372
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -137.58777868 eV

  energy without entropy =     -137.58763918  energy(sigma->0) =     -137.58770893


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




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


    POTLOK:  cpu time    1.0550: real time    1.0610
    SETDIJ:  cpu time    0.0115: real time    0.0116
     EDDAV:  cpu time    8.9755: real time    8.9975
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.5414: real time    0.5427
    MIXING:  cpu time    0.0183: real time    0.0183
    --------------------------------------------
      LOOP:  cpu time   10.6023: real time   10.6317

 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.1390492E+01  (-0.5666930E+00)
 number of electron     205.9999979 magnetization      12.5336321
 augmentation part       69.1190732 magnetization       4.9942504

 Broyden mixing:
  rms(total) = 0.94490E+00    rms(broyden)= 0.94486E+00
  rms(prec ) = 0.10547E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5695
  1.5318  0.4946  0.4465  0.2243  0.1503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75390.47617587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       829.74704807
  PAW double counting   =     24650.51971911   -24500.06722175
  entropy T*S    EENTRO =        -0.00017377
  eigenvalues    EBANDS =     -4723.77425265
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.19728661 eV

  energy without entropy =     -136.19711284  energy(sigma->0) =     -136.19719973


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




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


    POTLOK:  cpu time    1.0548: real time    1.0614
    SETDIJ:  cpu time    0.0119: real time    0.0119
     EDDAV:  cpu time    9.0619: real time    9.0841
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.5090: real time    0.5102
    MIXING:  cpu time    0.0185: real time    0.0185
    --------------------------------------------
      LOOP:  cpu time   10.6566: real time   10.6867

 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.4057829E+00  (-0.2298976E+00)
 number of electron     205.9999979 magnetization      12.5196574
 augmentation part       69.1115813 magnetization       4.9777882

 Broyden mixing:
  rms(total) = 0.63938E+00    rms(broyden)= 0.63936E+00
  rms(prec ) = 0.71204E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5448
  1.5355  0.5627  0.5627  0.2961  0.1560  0.1560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75390.54858311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       829.76682339
  PAW double counting   =     24677.88747838   -24527.83637022
  entropy T*S    EENTRO =        -0.00001222
  eigenvalues    EBANDS =     -4722.91461015
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.79150369 eV

  energy without entropy =     -135.79149146  energy(sigma->0) =     -135.79149758


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




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


    POTLOK:  cpu time    1.0559: real time    1.0589
    SETDIJ:  cpu time    0.0117: real time    0.0117
     EDDAV:  cpu time    9.1357: real time    9.1580
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.5092: real time    0.5104
    MIXING:  cpu time    0.0188: real time    0.0189
    --------------------------------------------
      LOOP:  cpu time   10.7318: real time   10.7585

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.1061877E+00  (-0.1133348E+00)
 number of electron     205.9999979 magnetization      12.4957895
 augmentation part       69.1124112 magnetization       4.9685404

 Broyden mixing:
  rms(total) = 0.49376E+00    rms(broyden)= 0.49375E+00
  rms(prec ) = 0.52910E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5347
  1.5400  0.6439  0.6439  0.4020  0.2136  0.1613  0.1383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75395.25127436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       829.79448108
  PAW double counting   =     24700.44400265   -24550.82571802
  entropy T*S    EENTRO =        -0.00000022
  eigenvalues    EBANDS =     -4717.70057739
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.68531601 eV

  energy without entropy =     -135.68531579  energy(sigma->0) =     -135.68531590


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




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


    POTLOK:  cpu time    1.0539: real time    1.0597
    SETDIJ:  cpu time    0.0118: real time    0.0119
     EDDAV:  cpu time    9.2124: real time    9.2349
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.5096: real time    0.5109
    MIXING:  cpu time    0.0194: real time    0.0194
    --------------------------------------------
      LOOP:  cpu time   10.8077: real time   10.8373

 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.1274296E+00  (-0.3737101E-01)
 number of electron     205.9999979 magnetization      12.4527044
 augmentation part       69.1102838 magnetization       4.9141100

 Broyden mixing:
  rms(total) = 0.31933E+00    rms(broyden)= 0.31932E+00
  rms(prec ) = 0.33834E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6102
  1.4835  1.0136  1.0136  0.5491  0.3163  0.2124  0.1529  0.1400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75403.83441863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       829.85094410
  PAW double counting   =     24723.27349771   -24574.27761815
  entropy T*S    EENTRO =        -0.00000011
  eigenvalues    EBANDS =     -4708.42406152
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.55788636 eV

  energy without entropy =     -135.55788625  energy(sigma->0) =     -135.55788630


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




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


    POTLOK:  cpu time    1.0534: real time    1.0597
    SETDIJ:  cpu time    0.0123: real time    0.0123
     EDDAV:  cpu time    9.2096: real time    9.2321
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.5098: real time    0.5110
    MIXING:  cpu time    0.0197: real time    0.0198
    --------------------------------------------
      LOOP:  cpu time   10.8053: real time   10.8354

 eigenvalue-minimisations  :   728
 total energy-change (2. order) :-0.2428592E-01  (-0.4613541E-01)
 number of electron     205.9999979 magnetization      12.4074361
 augmentation part       69.1119247 magnetization       4.8817338

 Broyden mixing:
  rms(total) = 0.44968E+00    rms(broyden)= 0.44967E+00
  rms(prec ) = 0.49299E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6293
  1.4784  1.4784  1.0832  0.5579  0.3601  0.2073  0.2073  0.1517  0.1393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75419.45392558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       829.98517459
  PAW double counting   =     24742.74673301   -24594.66430472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.04961982
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.58217228 eV

  energy without entropy =     -135.58217228  energy(sigma->0) =     -135.58217228


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




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


    POTLOK:  cpu time    1.0524: real time    1.0583
    SETDIJ:  cpu time    0.0119: real time    0.0119
     EDDAV:  cpu time    8.9834: real time    9.0053
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.5133: real time    0.5145
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time   10.5825: real time   10.6116

 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.2260653E+00  (-0.3505432E-01)
 number of electron     205.9999979 magnetization      12.3888579
 augmentation part       69.1395985 magnetization       4.8603307

 Broyden mixing:
  rms(total) = 0.22459E+00    rms(broyden)= 0.22458E+00
  rms(prec ) = 0.25074E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6485
  1.7417  1.7417  0.9369  0.5237  0.5237  0.3338  0.1402  0.1504  0.2039  0.1892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75434.21125750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.17389899
  PAW double counting   =     24748.92293013   -24601.73870980
  entropy T*S    EENTRO =        -0.00000015
  eigenvalues    EBANDS =     -4676.35673889
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.35610697 eV

  energy without entropy =     -135.35610682  energy(sigma->0) =     -135.35610690


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




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


    POTLOK:  cpu time    1.0527: real time    1.0588
    SETDIJ:  cpu time    0.0118: real time    0.0118
     EDDAV:  cpu time    9.1244: real time    9.1467
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.5272: real time    0.5285
    MIXING:  cpu time    0.0211: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time   10.7379: real time   10.7676

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.3833683E-01  (-0.2219886E-01)
 number of electron     205.9999979 magnetization      12.3656098
 augmentation part       69.1367675 magnetization       4.8478897

 Broyden mixing:
  rms(total) = 0.20370E+00    rms(broyden)= 0.20369E+00
  rms(prec ) = 0.22896E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6672
  1.9642  1.9642  0.8428  0.6751  0.6751  0.3592  0.2097  0.2097  0.1539  0.1403
  0.1449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75441.18153584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.25769273
  PAW double counting   =     24751.05326102   -24604.11128612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4669.18967217
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.31777014 eV

  energy without entropy =     -135.31777014  energy(sigma->0) =     -135.31777014


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




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


    POTLOK:  cpu time    1.0527: real time    1.0590
    SETDIJ:  cpu time    0.0119: real time    0.0119
     EDDAV:  cpu time    9.0384: real time    9.0605
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.5322: real time    0.5335
    MIXING:  cpu time    0.0218: real time    0.0219
    --------------------------------------------
      LOOP:  cpu time   10.6577: real time   10.6875

 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.3571825E-01  (-0.1849150E-01)
 number of electron     205.9999979 magnetization      12.3499331
 augmentation part       69.1307204 magnetization       4.8359462

 Broyden mixing:
  rms(total) = 0.18135E+00    rms(broyden)= 0.18135E+00
  rms(prec ) = 0.19944E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6473
  2.0305  2.0305  0.8034  0.7178  0.7178  0.3729  0.2571  0.2162  0.1901  0.1484
  0.1414  0.1414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75450.15818126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.35700070
  PAW double counting   =     24757.57050204   -24610.84864683
  entropy T*S    EENTRO =        -0.00000068
  eigenvalues    EBANDS =     -4660.05649609
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.28205189 eV

  energy without entropy =     -135.28205120  energy(sigma->0) =     -135.28205154


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




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


    POTLOK:  cpu time    1.0541: real time    1.0585
    SETDIJ:  cpu time    0.0119: real time    0.0119
     EDDAV:  cpu time    9.2725: real time    9.2951
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.5276: real time    0.5289
    MIXING:  cpu time    0.0224: real time    0.0225
    --------------------------------------------
      LOOP:  cpu time   10.8891: real time   10.9174

 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.3762168E-01  (-0.6857629E-02)
 number of electron     205.9999979 magnetization      12.3240678
 augmentation part       69.1243131 magnetization       4.8120605

 Broyden mixing:
  rms(total) = 0.74170E-01    rms(broyden)= 0.74164E-01
  rms(prec ) = 0.78638E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6801
  2.0462  2.0462  0.9120  0.9120  0.8980  0.5981  0.3628  0.2397  0.2157  0.1840
  0.1504  0.1391  0.1366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75456.06099379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.41363508
  PAW double counting   =     24763.76500571   -24617.17282249
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =     -4654.04302493
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.24443020 eV

  energy without entropy =     -135.24443017  energy(sigma->0) =     -135.24443019


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




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


    POTLOK:  cpu time    1.0524: real time    1.0566
    SETDIJ:  cpu time    0.0120: real time    0.0121
     EDDAV:  cpu time    9.1151: real time    9.1374
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5276: real time    0.5289
    MIXING:  cpu time    0.0234: real time    0.0234
    --------------------------------------------
      LOOP:  cpu time   10.7315: real time   10.7594

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.2362148E-03  (-0.3190689E-02)
 number of electron     205.9999979 magnetization      12.3094574
 augmentation part       69.1152200 magnetization       4.8013657

 Broyden mixing:
  rms(total) = 0.83278E-01    rms(broyden)= 0.83275E-01
  rms(prec ) = 0.89141E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6631
  2.0527  2.0527  0.9704  0.9704  0.9520  0.6008  0.3674  0.2697  0.2298  0.2091
  0.1839  0.1503  0.1388  0.1360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75463.92369611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.47898961
  PAW double counting   =     24772.31669270   -24625.85008553
  entropy T*S    EENTRO =        -0.00000018
  eigenvalues    EBANDS =     -4646.12033716
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.24466642 eV

  energy without entropy =     -135.24466624  energy(sigma->0) =     -135.24466633


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




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


    POTLOK:  cpu time    1.0521: real time    1.0586
    SETDIJ:  cpu time    0.0122: real time    0.0122
     EDDAV:  cpu time    9.6469: real time    9.6705
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.5277: real time    0.5290
    MIXING:  cpu time    0.0249: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time   11.2644: real time   11.2958

 eigenvalue-minimisations  :   776
 total energy-change (2. order) : 0.2217621E-02  (-0.1454529E-02)
 number of electron     205.9999979 magnetization      12.2741316
 augmentation part       69.1151101 magnetization       4.7678213

 Broyden mixing:
  rms(total) = 0.55422E-01    rms(broyden)= 0.55419E-01
  rms(prec ) = 0.58209E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7125
  2.2754  1.7506  1.5014  1.1078  1.1078  0.6496  0.6496  0.3639  0.2361  0.2254
  0.2100  0.1841  0.1503  0.1392  0.1362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75467.76536530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.50928832
  PAW double counting   =     24774.50099591   -24628.10986646
  entropy T*S    EENTRO =        -0.00000014
  eigenvalues    EBANDS =     -4642.23127138
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.24244880 eV

  energy without entropy =     -135.24244866  energy(sigma->0) =     -135.24244873


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




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


    POTLOK:  cpu time    1.0529: real time    1.0579
    SETDIJ:  cpu time    0.0116: real time    0.0116
     EDDAV:  cpu time    8.5404: real time    8.5612
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5044: real time    0.5056
    MIXING:  cpu time    0.0256: real time    0.0257
    --------------------------------------------
      LOOP:  cpu time   10.1358: real time   10.1629

 eigenvalue-minimisations  :   664
 total energy-change (2. order) :-0.2020281E-01  (-0.2912842E-02)
 number of electron     205.9999979 magnetization      12.2561753
 augmentation part       69.1127405 magnetization       4.7593343

 Broyden mixing:
  rms(total) = 0.62530E-01    rms(broyden)= 0.62524E-01
  rms(prec ) = 0.66014E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7152
  2.5174  1.7212  1.7212  1.1024  1.1024  0.6584  0.6584  0.3697  0.3331  0.2429
  0.2163  0.1920  0.1821  0.1503  0.1391  0.1361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75476.31233777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.55831274
  PAW double counting   =     24774.90021864   -24628.67907901
  entropy T*S    EENTRO =        -0.00000014
  eigenvalues    EBANDS =     -4633.58353631
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.26265161 eV

  energy without entropy =     -135.26265147  energy(sigma->0) =     -135.26265154


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




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


    POTLOK:  cpu time    1.0530: real time    1.0589
    SETDIJ:  cpu time    0.0117: real time    0.0118
     EDDAV:  cpu time    9.9577: real time    9.9820
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5026: real time    0.5039
    MIXING:  cpu time    0.0273: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time   11.5535: real time   11.5849

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.1780605E-01  (-0.1195268E-02)
 number of electron     205.9999979 magnetization      12.2450543
 augmentation part       69.1117080 magnetization       4.7529296

 Broyden mixing:
  rms(total) = 0.55814E-01    rms(broyden)= 0.55811E-01
  rms(prec ) = 0.57781E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6786
  2.5303  1.7149  1.7149  1.1167  1.1167  0.6573  0.6573  0.3736  0.3427  0.2424
  0.2166  0.1902  0.1813  0.1503  0.1391  0.1360  0.0566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75480.25981034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.57516676
  PAW double counting   =     24774.76092523   -24628.61744178
  entropy T*S    EENTRO =        -0.00000020
  eigenvalues    EBANDS =     -4629.59306758
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.28045766 eV

  energy without entropy =     -135.28045747  energy(sigma->0) =     -135.28045757


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




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


    POTLOK:  cpu time    1.0516: real time    1.0578
    SETDIJ:  cpu time    0.0118: real time    0.0118
     EDDAV:  cpu time    9.2097: real time    9.2322
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.5026: real time    0.5038
    MIXING:  cpu time    0.0284: real time    0.0284
    --------------------------------------------
      LOOP:  cpu time   10.8046: real time   10.8345

 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.1831476E-01  (-0.4849231E-03)
 number of electron     205.9999979 magnetization      12.2556090
 augmentation part       69.1118450 magnetization       4.7671770

 Broyden mixing:
  rms(total) = 0.56845E-01    rms(broyden)= 0.56843E-01
  rms(prec ) = 0.58595E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8273
  2.9170  2.3187  1.8168  1.8168  1.2041  0.7811  0.7811  0.6962  0.6962  0.3635
  0.2430  0.2331  0.2157  0.1985  0.1839  0.1503  0.1391  0.1361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75482.25499751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.57787600
  PAW double counting   =     24774.24141084   -24628.13896700
  entropy T*S    EENTRO =        -0.00000015
  eigenvalues    EBANDS =     -4627.57786485
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.29877242 eV

  energy without entropy =     -135.29877228  energy(sigma->0) =     -135.29877235


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




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


    POTLOK:  cpu time    1.0526: real time    1.0585
    SETDIJ:  cpu time    0.0118: real time    0.0118
     EDDAV:  cpu time    8.4728: real time    8.4935
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.5025: real time    0.5037
    MIXING:  cpu time    0.0298: real time    0.0299
    --------------------------------------------
      LOOP:  cpu time   10.0701: real time   10.0980

 eigenvalue-minimisations  :   656
 total energy-change (2. order) : 0.1844663E-01  (-0.1094109E-02)
 number of electron     205.9999979 magnetization      12.2702279
 augmentation part       69.1127196 magnetization       4.7765684

 Broyden mixing:
  rms(total) = 0.56828E-01    rms(broyden)= 0.56826E-01
  rms(prec ) = 0.59516E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9146
  4.0464  3.1036  1.9122  1.9122  1.1494  0.8769  0.8769  0.6573  0.6573  0.3644
  0.3108  0.1361  0.1391  0.1503  0.2522  0.2348  0.2164  0.1839  0.1972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75481.02144268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.57576744
  PAW double counting   =     24775.21418201   -24629.08486558
  entropy T*S    EENTRO =        -0.00000017
  eigenvalues    EBANDS =     -4628.81773707
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.28032580 eV

  energy without entropy =     -135.28032563  energy(sigma->0) =     -135.28032571


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




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


    POTLOK:  cpu time    1.0520: real time    1.0582
    SETDIJ:  cpu time    0.0119: real time    0.0119
     EDDAV:  cpu time    9.1353: real time    9.1576
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.5041: real time    0.5053
    MIXING:  cpu time    0.0315: real time    0.0315
    --------------------------------------------
      LOOP:  cpu time   10.7354: real time   10.7652

 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.2413574E-01  (-0.3440719E-02)
 number of electron     205.9999979 magnetization      12.2868541
 augmentation part       69.1115003 magnetization       4.7847741

 Broyden mixing:
  rms(total) = 0.54219E-01    rms(broyden)= 0.54207E-01
  rms(prec ) = 0.56761E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0091
  6.1338  3.1987  1.9928  1.9928  0.9792  0.9792  0.9611  0.6520  0.6520  0.5383
  0.3632  0.1361  0.1391  0.1503  0.1838  0.2531  0.1987  0.2138  0.2320  0.2320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75480.04094491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.57183316
  PAW double counting   =     24776.14230170   -24629.97403606
  entropy T*S    EENTRO =        -0.00000023
  eigenvalues    EBANDS =     -4629.80911397
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.25619006 eV

  energy without entropy =     -135.25618983  energy(sigma->0) =     -135.25618995


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




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


    POTLOK:  cpu time    1.0523: real time    1.0584
    SETDIJ:  cpu time    0.0118: real time    0.0118
     EDDAV:  cpu time    9.3687: real time    9.3915
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.5048: real time    0.5060
    MIXING:  cpu time    0.0340: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time   10.9722: real time   11.0024

 eigenvalue-minimisations  :   752
 total energy-change (2. order) : 0.9219252E-02  (-0.6292918E-02)
 number of electron     205.9999979 magnetization      12.2909744
 augmentation part       69.1093809 magnetization       4.7792941

 Broyden mixing:
  rms(total) = 0.51460E-01    rms(broyden)= 0.51438E-01
  rms(prec ) = 0.53299E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9860
  6.5325  3.2111  1.9930  1.9930  0.9873  0.9873  0.9384  0.6500  0.6500  0.5164
  0.3632  0.2537  0.2270  0.2270  0.2055  0.2055  0.1835  0.1361  0.1391  0.1503
  0.1557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75479.14333891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.55306891
  PAW double counting   =     24774.52348892   -24628.30084625
  entropy T*S    EENTRO =        -0.00000012
  eigenvalues    EBANDS =     -4630.73311362
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.24697081 eV

  energy without entropy =     -135.24697069  energy(sigma->0) =     -135.24697075


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




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


    POTLOK:  cpu time    1.0511: real time    1.0572
    SETDIJ:  cpu time    0.0119: real time    0.0119
     EDDAV:  cpu time    9.8153: real time    9.8393
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.5075: real time    0.5088
    MIXING:  cpu time    0.0355: real time    0.0356
    --------------------------------------------
      LOOP:  cpu time   11.4219: real time   11.4533

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.3100280E-02  (-0.4276005E-03)
 number of electron     205.9999979 magnetization      12.2834772
 augmentation part       69.1091535 magnetization       4.7698650

 Broyden mixing:
  rms(total) = 0.53160E-01    rms(broyden)= 0.53156E-01
  rms(prec ) = 0.54993E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9482
  6.2492  3.2237  1.9932  1.9932  0.9781  0.9781  0.9645  0.6471  0.6471  0.4917
  0.3626  0.3350  0.1361  0.1391  0.1503  0.2494  0.2494  0.1838  0.1975  0.2251
  0.2164  0.2486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75478.70157312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.54959397
  PAW double counting   =     24774.17651591   -24627.94438774
  entropy T*S    EENTRO =        -0.00000011
  eigenvalues    EBANDS =     -4631.17778968
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.24387053 eV

  energy without entropy =     -135.24387041  energy(sigma->0) =     -135.24387047


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




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


    POTLOK:  cpu time    1.0527: real time    1.0587
    SETDIJ:  cpu time    0.0119: real time    0.0120
     EDDAV:  cpu time    8.2484: real time    8.2686
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.5070: real time    0.5083
    MIXING:  cpu time    0.0378: real time    0.0378
    --------------------------------------------
      LOOP:  cpu time    9.8585: real time    9.8860

 eigenvalue-minimisations  :   632
 total energy-change (2. order) :-0.5252550E-02  (-0.4892534E-03)
 number of electron     205.9999979 magnetization      12.2559172
 augmentation part       69.1088786 magnetization       4.7444938

 Broyden mixing:
  rms(total) = 0.53421E-01    rms(broyden)= 0.53420E-01
  rms(prec ) = 0.55312E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9489
  3.2706  3.2320  3.2320  2.0437  2.0437  1.0358  1.0358  0.9905  0.6924  0.6924
  0.5943  0.5943  0.3632  0.1361  0.1391  0.1503  0.1838  0.2650  0.1980  0.2152
  0.2469  0.2291  0.2395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75479.71770451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.55843837
  PAW double counting   =     24774.08193796   -24627.86704243
  entropy T*S    EENTRO =        -0.00000016
  eigenvalues    EBANDS =     -4630.15852255
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.24912308 eV

  energy without entropy =     -135.24912292  energy(sigma->0) =     -135.24912300


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




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


    POTLOK:  cpu time    1.0530: real time    1.0591
    SETDIJ:  cpu time    0.0115: real time    0.0115
     EDDAV:  cpu time    8.6927: real time    8.7139
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.5055: real time    0.5067
    MIXING:  cpu time    0.0400: real time    0.0401
    --------------------------------------------
      LOOP:  cpu time   10.3035: real time   10.3322

 eigenvalue-minimisations  :   680
 total energy-change (2. order) :-0.2682513E-01  (-0.5723293E-02)
 number of electron     205.9999979 magnetization      12.2436276
 augmentation part       69.1066736 magnetization       4.7393606

 Broyden mixing:
  rms(total) = 0.60759E-01    rms(broyden)= 0.60742E-01
  rms(prec ) = 0.62410E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9725
  3.8676  3.8676  3.2077  2.0625  2.0625  1.0505  1.0505  0.9692  0.6729  0.6729
  0.5693  0.5693  0.3654  0.3540  0.1361  0.1391  0.1503  0.1838  0.1979  0.2155
  0.2256  0.2526  0.2526  0.2435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75483.40523408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.58864709
  PAW double counting   =     24772.92350292   -24626.75643839
  entropy T*S    EENTRO =        -0.00000017
  eigenvalues    EBANDS =     -4626.48019583
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.27594821 eV

  energy without entropy =     -135.27594804  energy(sigma->0) =     -135.27594813


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




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


    POTLOK:  cpu time    1.0509: real time    1.0569
    SETDIJ:  cpu time    0.0121: real time    0.0122
     EDDAV:  cpu time    9.5884: real time    9.6119
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.5062: real time    0.5075
    MIXING:  cpu time    0.0423: real time    0.0424
    --------------------------------------------
      LOOP:  cpu time   11.2006: real time   11.2314

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.1031333E-01  (-0.2547207E-02)
 number of electron     205.9999979 magnetization      12.2637212
 augmentation part       69.1058471 magnetization       4.7651842

 Broyden mixing:
  rms(total) = 0.68411E-01    rms(broyden)= 0.68401E-01
  rms(prec ) = 0.70370E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0317
  6.9455  3.5564  2.0718  2.0718  1.3388  1.3388  1.1033  1.1033  0.8747  0.6807
  0.6807  0.5639  0.5639  0.5524  0.3631  0.1361  0.1391  0.1503  0.1838  0.1979
  0.2154  0.2544  0.2407  0.2407  0.2259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75484.62538413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.61332988
  PAW double counting   =     24773.05155631   -24626.89818957
  entropy T*S    EENTRO =        -0.00000011
  eigenvalues    EBANDS =     -4625.28134418
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.28626154 eV

  energy without entropy =     -135.28626143  energy(sigma->0) =     -135.28626148


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




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


    POTLOK:  cpu time    1.0532: real time    1.0593
    SETDIJ:  cpu time    0.0119: real time    0.0119
     EDDAV:  cpu time    8.7928: real time    8.8143
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.5087: real time    0.5100
    MIXING:  cpu time    0.0447: real time    0.0448
    --------------------------------------------
      LOOP:  cpu time   10.4119: real time   10.4408

 eigenvalue-minimisations  :   688
 total energy-change (2. order) :-0.3993411E-02  (-0.1330214E-01)
 number of electron     205.9999979 magnetization      12.2749059
 augmentation part       69.1057236 magnetization       4.7646526

 Broyden mixing:
  rms(total) = 0.55561E-01    rms(broyden)= 0.55533E-01
  rms(prec ) = 0.57529E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2748
 12.5662  4.0255  2.1333  2.1333  1.4684  1.4684  1.2122  1.2122  0.7640  0.7640
  0.7698  0.6357  0.6357  0.5809  0.4316  0.3631  0.1361  0.1391  0.1503  0.1838
  0.1979  0.2543  0.2154  0.2391  0.2391  0.2259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75483.75621974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.55094393
  PAW double counting   =     24771.14794254   -24624.97399027
  entropy T*S    EENTRO =        -0.00000016
  eigenvalues    EBANDS =     -4626.11270149
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.29025495 eV

  energy without entropy =     -135.29025479  energy(sigma->0) =     -135.29025487


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




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


    POTLOK:  cpu time    1.0531: real time    1.0592
    SETDIJ:  cpu time    0.0119: real time    0.0119
     EDDAV:  cpu time    9.3911: real time    9.4140
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.5096: real time    0.5109
    MIXING:  cpu time    0.0474: real time    0.0475
    --------------------------------------------
      LOOP:  cpu time   11.0137: real time   11.0441

 eigenvalue-minimisations  :   752
 total energy-change (2. order) :-0.3259293E-01  (-0.3489169E-01)
 number of electron     205.9999979 magnetization      12.2603603
 augmentation part       69.1005129 magnetization       4.7414696

 Broyden mixing:
  rms(total) = 0.10185E+00    rms(broyden)= 0.10180E+00
  rms(prec ) = 0.10386E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1816
 11.2533  4.0164  2.1350  2.1350  1.4212  1.4212  1.2165  1.2165  0.7608  0.7608
  0.7624  0.6324  0.6324  0.5781  0.4502  0.3631  0.1361  0.1391  0.1503  0.1838
  0.1979  0.2543  0.2154  0.2392  0.2392  0.2259  0.1661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75485.94126432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.48085646
  PAW double counting   =     24760.69909594   -24614.54411089
  entropy T*S    EENTRO =        -0.00000006
  eigenvalues    EBANDS =     -4623.87119526
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.32284788 eV

  energy without entropy =     -135.32284782  energy(sigma->0) =     -135.32284785


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




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


    POTLOK:  cpu time    1.0544: real time    1.0584
    SETDIJ:  cpu time    0.0122: real time    0.0122
     EDDAV:  cpu time    8.4918: real time    8.5125
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.5094: real time    0.5106
    MIXING:  cpu time    0.0502: real time    0.0503
    --------------------------------------------
      LOOP:  cpu time   10.1184: real time   10.1446

 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.9333562E-02  (-0.4018092E-02)
 number of electron     205.9999979 magnetization      12.2298249
 augmentation part       69.1019271 magnetization       4.7133430

 Broyden mixing:
  rms(total) = 0.73415E-01    rms(broyden)= 0.73414E-01
  rms(prec ) = 0.75032E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1932
 10.6161  4.7202  2.1623  2.1623  1.2829  1.2829  1.3800  1.3800  0.7880  0.8444
  0.8444  0.7234  0.6696  0.6696  0.5957  0.5005  0.4432  0.3631  0.1361  0.1391
  0.1503  0.1838  0.1979  0.2543  0.2154  0.2393  0.2393  0.2260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75487.07456111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.49606387
  PAW double counting   =     24763.36625134   -24617.23813001
  entropy T*S    EENTRO =        -0.00000016
  eigenvalues    EBANDS =     -4622.73557563
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.33218144 eV

  energy without entropy =     -135.33218129  energy(sigma->0) =     -135.33218137


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




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


    POTLOK:  cpu time    1.0526: real time    1.0588
    SETDIJ:  cpu time    0.0117: real time    0.0118
     EDDAV:  cpu time    8.6447: real time    8.6658
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.5079: real time    0.5091
    MIXING:  cpu time    0.0529: real time    0.0530
    --------------------------------------------
      LOOP:  cpu time   10.2704: real time   10.2990

 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.6666788E-01  (-0.1468071E-02)
 number of electron     205.9999979 magnetization      12.2098246
 augmentation part       69.1011338 magnetization       4.6944114

 Broyden mixing:
  rms(total) = 0.79761E-01    rms(broyden)= 0.79760E-01
  rms(prec ) = 0.81586E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1226
  8.7171  4.9603  2.1689  2.1689  1.2151  1.4222  1.4222  1.2298  1.2298  0.8387
  0.8387  0.7835  0.6652  0.6652  0.5895  0.4627  0.4627  0.3632  0.3714  0.1361
  0.1391  0.1503  0.1838  0.1979  0.2154  0.2543  0.2260  0.2393  0.2393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75492.35821988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.45390174
  PAW double counting   =     24756.53713308   -24610.49826338
  entropy T*S    EENTRO =        -0.00000019
  eigenvalues    EBANDS =     -4617.38717094
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.39884932 eV

  energy without entropy =     -135.39884913  energy(sigma->0) =     -135.39884923


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




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


    POTLOK:  cpu time    1.0543: real time    1.0606
    SETDIJ:  cpu time    0.0119: real time    0.0119
     EDDAV:  cpu time    9.3151: real time    9.3378
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.5098: real time    0.5110
    MIXING:  cpu time    0.0561: real time    0.0563
    --------------------------------------------
      LOOP:  cpu time   10.9478: real time   10.9782

 eigenvalue-minimisations  :   744
 total energy-change (2. order) :-0.4346004E-01  (-0.1200021E-02)
 number of electron     205.9999979 magnetization      12.1553699
 augmentation part       69.1015502 magnetization       4.6426166

 Broyden mixing:
  rms(total) = 0.63133E-01    rms(broyden)= 0.63131E-01
  rms(prec ) = 0.64167E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0240
  5.3719  3.3725  3.3725  2.1862  2.1862  1.5088  1.5088  1.1721  1.1721  0.9088
  0.9088  0.8212  0.7367  0.7367  0.5814  0.5814  0.5594  0.4427  0.3631  0.1361
  0.1391  0.1503  0.1838  0.1979  0.2154  0.2542  0.2260  0.2393  0.2393  0.2453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75494.34652660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.43152505
  PAW double counting   =     24756.70178936   -24610.70295547
  entropy T*S    EENTRO =        -0.00000026
  eigenvalues    EBANDS =     -4615.37991169
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.44230936 eV

  energy without entropy =     -135.44230911  energy(sigma->0) =     -135.44230924


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




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


    POTLOK:  cpu time    1.0546: real time    1.0606
    SETDIJ:  cpu time    0.0117: real time    0.0118
     EDDAV:  cpu time    9.3681: real time    9.3909
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.5191: real time    0.5204
    MIXING:  cpu time    0.0593: real time    0.0594
    --------------------------------------------
      LOOP:  cpu time   11.0140: real time   11.0443

 eigenvalue-minimisations  :   752
 total energy-change (2. order) :-0.1344263E+00  (-0.2100438E-01)
 number of electron     205.9999979 magnetization      12.1248635
 augmentation part       69.1030469 magnetization       4.6265997

 Broyden mixing:
  rms(total) = 0.52056E-01    rms(broyden)= 0.51977E-01
  rms(prec ) = 0.52787E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0217
  5.2040  3.3142  3.3142  2.3643  2.1215  1.5146  1.5146  1.1725  1.1725  1.1228
  1.1228  0.8033  0.8033  0.7513  0.6025  0.6025  0.5830  0.5830  0.4312  0.3631
  0.1361  0.1391  0.1503  0.1838  0.1979  0.2543  0.2154  0.2393  0.2393  0.2260
  0.2305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75498.49805928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.38856506
  PAW double counting   =     24761.20747387   -24615.28688972
  entropy T*S    EENTRO =        -0.00000068
  eigenvalues    EBANDS =     -4611.24159520
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.57673570 eV

  energy without entropy =     -135.57673502  energy(sigma->0) =     -135.57673536


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




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


    POTLOK:  cpu time    1.0544: real time    1.0604
    SETDIJ:  cpu time    0.0116: real time    0.0116
     EDDAV:  cpu time    9.5139: real time    9.5372
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.5175: real time    0.5188
    MIXING:  cpu time    0.0630: real time    0.0632
    --------------------------------------------
      LOOP:  cpu time   11.1611: real time   11.1917

 eigenvalue-minimisations  :   768
 total energy-change (2. order) :-0.1040021E+00  (-0.1568298E-01)
 number of electron     205.9999979 magnetization      12.0943741
 augmentation part       69.1010202 magnetization       4.6123193

 Broyden mixing:
  rms(total) = 0.77815E-01    rms(broyden)= 0.77761E-01
  rms(prec ) = 0.79105E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0298
  5.1545  3.1732  3.1732  2.8016  2.2131  1.7219  1.7219  1.1445  1.1445  1.1503
  1.1503  0.8361  0.8361  0.7298  0.6393  0.6393  0.6121  0.5632  0.5632  0.4039
  0.3631  0.1361  0.1391  0.1503  0.1838  0.1979  0.2154  0.2543  0.2260  0.2393
  0.2393  0.2358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75499.62220532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.37769806
  PAW double counting   =     24765.44713046   -24619.54594277
  entropy T*S    EENTRO =        -0.00000008
  eigenvalues    EBANDS =     -4610.19118840
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.68073779 eV

  energy without entropy =     -135.68073771  energy(sigma->0) =     -135.68073775


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




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


    POTLOK:  cpu time    1.0541: real time    1.0605
    SETDIJ:  cpu time    0.0120: real time    0.0121
     EDDAV:  cpu time    8.9188: real time    8.9406
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.5190: real time    0.5203
    MIXING:  cpu time    0.0662: real time    0.0664
    --------------------------------------------
      LOOP:  cpu time   10.5707: real time   10.6003

 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.1047840E+00  (-0.1346325E-01)
 number of electron     205.9999979 magnetization      12.0940808
 augmentation part       69.1030661 magnetization       4.6306563

 Broyden mixing:
  rms(total) = 0.97010E-01    rms(broyden)= 0.96974E-01
  rms(prec ) = 0.98940E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0001
  5.1687  3.1603  3.1603  2.7995  2.3134  1.7091  1.7091  1.1373  1.1373  1.1426
  1.1426  0.8369  0.8369  0.7119  0.6389  0.6389  0.6176  0.5438  0.5438  0.3631
  0.3943  0.1361  0.1391  0.1503  0.1838  0.1979  0.2154  0.2543  0.2260  0.2393
  0.2393  0.2374  0.0761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75500.61212889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.38809138
  PAW double counting   =     24770.57460657   -24624.72284317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4609.26701792
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.78552179 eV

  energy without entropy =     -135.78552179  energy(sigma->0) =     -135.78552179


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




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


    POTLOK:  cpu time    1.0554: real time    1.0609
    SETDIJ:  cpu time    0.0119: real time    0.0119
     EDDAV:  cpu time    9.3678: real time    9.3907
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.5192: real time    0.5204
    MIXING:  cpu time    0.0696: real time    0.0697
    --------------------------------------------
      LOOP:  cpu time   11.0243: real time   11.0541

 eigenvalue-minimisations  :   752
 total energy-change (2. order) :-0.1313102E-02  (-0.3326424E-03)
 number of electron     205.9999979 magnetization      12.0935491
 augmentation part       69.1029548 magnetization       4.6302809

 Broyden mixing:
  rms(total) = 0.96909E-01    rms(broyden)= 0.96907E-01
  rms(prec ) = 0.98860E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9740
  5.1867  3.1602  3.1602  2.8089  2.2773  1.7029  1.7029  1.1382  1.1382  1.1483
  1.1483  0.8411  0.8411  0.7137  0.6415  0.6415  0.6205  0.5457  0.5457  0.3953
  0.3631  0.1361  0.1391  0.1503  0.1838  0.1979  0.2154  0.2543  0.2260  0.2393
  0.2393  0.2366  0.0884  0.0884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75500.64600984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.38861306
  PAW double counting   =     24770.67740663   -24624.82609622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4609.23451877
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.78683489 eV

  energy without entropy =     -135.78683489  energy(sigma->0) =     -135.78683489


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




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


    POTLOK:  cpu time    1.0579: real time    1.0609
    SETDIJ:  cpu time    0.0118: real time    0.0118
     EDDAV:  cpu time    8.4774: real time    8.4981
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.5189: real time    0.5202
    MIXING:  cpu time    0.0731: real time    0.0732
    --------------------------------------------
      LOOP:  cpu time   10.1395: real time   10.1647

 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.8009876E-03  (-0.2803899E-04)
 number of electron     205.9999979 magnetization      12.0928270
 augmentation part       69.1031379 magnetization       4.6299049

 Broyden mixing:
  rms(total) = 0.97533E-01    rms(broyden)= 0.97532E-01
  rms(prec ) = 0.99497E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9590
  5.2231  3.1359  3.1359  2.8935  2.2050  1.7130  1.7130  1.1404  1.1404  1.1326
  1.1326  0.8347  0.8347  0.7290  0.6343  0.6343  0.6174  0.5685  0.5685  0.4034
  0.3631  0.2138  0.2138  0.1361  0.1391  0.1503  0.1838  0.1979  0.2154  0.2543
  0.2260  0.2393  0.2393  0.2366  0.1661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75500.68833244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.38956692
  PAW double counting   =     24770.58806026   -24624.73772479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4609.19297607
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.78763588 eV

  energy without entropy =     -135.78763588  energy(sigma->0) =     -135.78763588


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




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


    POTLOK:  cpu time    1.0533: real time    1.0595
    SETDIJ:  cpu time    0.0120: real time    0.0121
     EDDAV:  cpu time    7.0802: real time    7.0975
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.5278: real time    0.5291
    MIXING:  cpu time    0.0760: real time    0.0762
    --------------------------------------------
      LOOP:  cpu time    8.7498: real time    8.7748

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.9751388E-03  (-0.1219974E-04)
 number of electron     205.9999979 magnetization      12.0902288
 augmentation part       69.1031921 magnetization       4.6276498

 Broyden mixing:
  rms(total) = 0.98147E-01    rms(broyden)= 0.98146E-01
  rms(prec ) = 0.10016E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9558
  5.3072  3.1379  3.1379  2.7912  2.3187  1.7298  1.7298  1.1338  1.1338  1.1289
  1.1289  0.8300  0.8300  0.7384  0.6287  0.6287  0.6213  0.5855  0.5855  0.3640
  0.3484  0.3484  0.4084  0.3631  0.1361  0.1391  0.1503  0.1838  0.1979  0.2543
  0.2154  0.2393  0.2393  0.2404  0.2259  0.2270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75500.75857020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.39271600
  PAW double counting   =     24770.55330696   -24624.70282007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4609.12701396
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.78861102 eV

  energy without entropy =     -135.78861102  energy(sigma->0) =     -135.78861102


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




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


    POTLOK:  cpu time    1.0537: real time    1.0598
    SETDIJ:  cpu time    0.0118: real time    0.0118
     EDDAV:  cpu time    7.0030: real time    7.0201
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5289: real time    0.5302
    MIXING:  cpu time    0.0801: real time    0.0803
    --------------------------------------------
      LOOP:  cpu time    8.6785: real time    8.7032

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.9173965E-02  (-0.2707195E-04)
 number of electron     205.9999979 magnetization      12.0873698
 augmentation part       69.1036275 magnetization       4.6258100

 Broyden mixing:
  rms(total) = 0.99187E-01    rms(broyden)= 0.99187E-01
  rms(prec ) = 0.10127E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9368
  5.3007  3.1337  3.1337  2.7971  2.3184  1.7336  1.7336  1.1330  1.1330  1.1314
  1.1314  0.8292  0.8292  0.4285  0.7369  0.6289  0.6289  0.6212  0.5853  0.5853
  0.3837  0.3837  0.4073  0.3631  0.1361  0.1391  0.1503  0.1838  0.1979  0.2154
  0.2543  0.2260  0.2393  0.2393  0.2372  0.1924  0.1611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75500.80896295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.38958118
  PAW double counting   =     24771.16884802   -24625.32453133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4609.07649014
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.79778498 eV

  energy without entropy =     -135.79778498  energy(sigma->0) =     -135.79778498


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




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


    POTLOK:  cpu time    1.0542: real time    1.0600
    SETDIJ:  cpu time    0.0116: real time    0.0117
     EDDAV:  cpu time    8.1957: real time    8.2157
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5296: real time    0.5309
    MIXING:  cpu time    0.0836: real time    0.0838
    --------------------------------------------
      LOOP:  cpu time    9.8756: real time    9.9029

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.1171574E-01  (-0.6232965E-04)
 number of electron     205.9999979 magnetization      12.0867346
 augmentation part       69.1039439 magnetization       4.6264689

 Broyden mixing:
  rms(total) = 0.10165E+00    rms(broyden)= 0.10165E+00
  rms(prec ) = 0.10382E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9695
  5.4208  3.1570  3.1570  2.8905  2.2293  1.7739  1.7739  1.1379  1.1379  0.8346
  0.8346  1.1101  1.1101  0.8193  0.8193  0.5638  0.5638  0.7407  0.6010  0.6010
  0.6272  0.6272  0.6158  0.4067  0.4067  0.3631  0.1361  0.1391  0.1503  0.3009
  0.1838  0.1979  0.2154  0.2543  0.2260  0.2393  0.2393  0.2350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75500.77500979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.38768170
  PAW double counting   =     24772.01812550   -24626.17671499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4609.11735338
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.80950072 eV

  energy without entropy =     -135.80950072  energy(sigma->0) =     -135.80950072


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




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


    POTLOK:  cpu time    1.0543: real time    1.0602
    SETDIJ:  cpu time    0.0119: real time    0.0120
     EDDAV:  cpu time    7.2292: real time    7.2469
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.5269: real time    0.5282
    MIXING:  cpu time    0.0875: real time    0.0877
    --------------------------------------------
      LOOP:  cpu time    8.9102: real time    8.9354

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.1321955E-02  (-0.2323808E-04)
 number of electron     205.9999979 magnetization      12.0885699
 augmentation part       69.1039837 magnetization       4.6288725

 Broyden mixing:
  rms(total) = 0.10135E+00    rms(broyden)= 0.10135E+00
  rms(prec ) = 0.10353E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9638
  5.4262  3.1541  3.1541  2.9046  2.2024  1.7680  1.7680  1.1474  1.1474  0.8354
  0.8354  0.7526  1.0896  1.0896  0.8170  0.8170  0.6575  0.6575  0.7178  0.6295
  0.6295  0.6241  0.4995  0.4995  0.4475  0.4475  0.3631  0.1361  0.1391  0.1503
  0.1838  0.1979  0.2903  0.2154  0.2543  0.2260  0.2393  0.2393  0.2350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75500.83948542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.39145371
  PAW double counting   =     24772.05522399   -24626.21545429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4609.05633092
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.81082268 eV

  energy without entropy =     -135.81082268  energy(sigma->0) =     -135.81082268


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




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


    POTLOK:  cpu time    1.0540: real time    1.0601
    SETDIJ:  cpu time    0.0121: real time    0.0121
     EDDAV:  cpu time    7.8240: real time    7.8431
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.5280: real time    0.5293
    MIXING:  cpu time    0.0920: real time    0.0922
    --------------------------------------------
      LOOP:  cpu time    9.5106: real time    9.5374

 eigenvalue-minimisations  :   584
 total energy-change (2. order) : 0.5215751E-02  (-0.1645251E-03)
 number of electron     205.9999979 magnetization      12.0856042
 augmentation part       69.1037236 magnetization       4.6240404

 Broyden mixing:
  rms(total) = 0.10134E+00    rms(broyden)= 0.10134E+00
  rms(prec ) = 0.10346E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9870
  5.4615  3.0053  3.0053  2.9735  2.1963  1.8034  1.8034  1.3321  1.3321  1.0851
  1.1538  1.1538  1.0878  1.0878  0.8049  0.8049  0.7523  0.7523  0.7548  0.6268
  0.6268  0.6140  0.5090  0.5090  0.4746  0.4746  0.4281  0.3631  0.1361  0.1391
  0.1503  0.1838  0.1979  0.2875  0.2154  0.2543  0.2260  0.2393  0.2393  0.2350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75500.73624436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.38160418
  PAW double counting   =     24771.59653557   -24625.75080424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4609.15046831
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.80560692 eV

  energy without entropy =     -135.80560692  energy(sigma->0) =     -135.80560692


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




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


    POTLOK:  cpu time    1.0572: real time    1.0602
    SETDIJ:  cpu time    0.0120: real time    0.0120
     EDDAV:  cpu time    7.8254: real time    7.8445
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.5262: real time    0.5275
    MIXING:  cpu time    0.0967: real time    0.0969
    --------------------------------------------
      LOOP:  cpu time    9.5179: real time    9.5416

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.8111541E-02  (-0.6265318E-04)
 number of electron     205.9999979 magnetization      12.0797595
 augmentation part       69.1039483 magnetization       4.6188265

 Broyden mixing:
  rms(total) = 0.10770E+00    rms(broyden)= 0.10770E+00
  rms(prec ) = 0.11004E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9981
  5.5736  3.1846  3.1846  3.0073  2.1747  1.7781  1.7781  1.1770  1.1770  1.2108
  1.2108  1.1145  1.1145  1.1132  1.1132  0.8102  0.8102  0.7273  0.7273  0.7475
  0.6323  0.6323  0.6200  0.5297  0.5297  0.4679  0.4679  0.4399  0.3631  0.1361
  0.1391  0.1503  0.1838  0.1979  0.2881  0.2154  0.2543  0.2260  0.2393  0.2393
  0.2350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75500.81606641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.38065116
  PAW double counting   =     24771.93912010   -24626.09135344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4609.07984013
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.81371847 eV

  energy without entropy =     -135.81371847  energy(sigma->0) =     -135.81371847


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




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


    POTLOK:  cpu time    1.0533: real time    1.0590
    SETDIJ:  cpu time    0.0123: real time    0.0123
     EDDAV:  cpu time    8.6503: real time    8.6714
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.5266: real time    0.5279
    MIXING:  cpu time    0.1003: real time    0.1006
    --------------------------------------------
      LOOP:  cpu time   10.3434: real time   10.3718

 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.2188474E-01  (-0.9396187E-03)
 number of electron     205.9999979 magnetization      12.0729236
 augmentation part       69.1047351 magnetization       4.6166250

 Broyden mixing:
  rms(total) = 0.10291E+00    rms(broyden)= 0.10291E+00
  rms(prec ) = 0.10522E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0325
  5.6320  3.3624  3.3624  3.0369  2.2202  1.7022  1.7022  1.7453  1.7453  1.3968
  1.3968  1.1380  1.1380  1.1189  1.1189  0.8103  0.8103  0.7669  0.7669  0.7415
  0.6249  0.6168  0.6168  0.5723  0.5723  0.4559  0.4559  0.4345  0.4345  0.3631
  0.1361  0.1391  0.1503  0.1838  0.1979  0.2885  0.2154  0.2543  0.2260  0.2393
  0.2393  0.2350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75500.97018833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.39316604
  PAW double counting   =     24773.81509109   -24627.99081984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4608.93662241
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.83560321 eV

  energy without entropy =     -135.83560321  energy(sigma->0) =     -135.83560321


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




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


    POTLOK:  cpu time    1.0533: real time    1.0593
    SETDIJ:  cpu time    0.0117: real time    0.0117
     EDDAV:  cpu time    9.6180: real time    9.6415
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.5252: real time    0.5265
    MIXING:  cpu time    0.1053: real time    0.1055
    --------------------------------------------
      LOOP:  cpu time   11.3139: real time   11.3449

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.2824273E-01  (-0.1586745E-02)
 number of electron     205.9999979 magnetization      12.0695183
 augmentation part       69.1060484 magnetization       4.6190590

 Broyden mixing:
  rms(total) = 0.96753E-01    rms(broyden)= 0.96750E-01
  rms(prec ) = 0.98987E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0392
  5.5407  3.4376  3.4376  3.1291  2.2451  1.9714  1.9714  1.4547  1.4547  1.7338
  1.7338  1.1396  1.1396  1.1227  1.1227  0.8222  0.8222  0.7627  0.7627  0.7102
  0.6304  0.6304  0.6290  0.5228  0.5228  0.5188  0.5188  0.4454  0.4454  0.4397
  0.3631  0.1361  0.1391  0.1503  0.1838  0.1979  0.2882  0.2154  0.2543  0.2260
  0.2393  0.2393  0.2350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75501.02510007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.41383089
  PAW double counting   =     24776.75314099   -24630.95943467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4608.90005331
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.86384593 eV

  energy without entropy =     -135.86384593  energy(sigma->0) =     -135.86384593


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




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


    POTLOK:  cpu time    1.0540: real time    1.0603
    SETDIJ:  cpu time    0.0123: real time    0.0123
     EDDAV:  cpu time    9.3982: real time    9.4212
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.5265: real time    0.5278
    MIXING:  cpu time    0.1093: real time    0.1096
    --------------------------------------------
      LOOP:  cpu time   11.1011: real time   11.1319

 eigenvalue-minimisations  :   752
 total energy-change (2. order) :-0.1423079E-01  (-0.6238050E-03)
 number of electron     205.9999979 magnetization      12.0690773
 augmentation part       69.1069023 magnetization       4.6220320

 Broyden mixing:
  rms(total) = 0.93520E-01    rms(broyden)= 0.93519E-01
  rms(prec ) = 0.95821E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0494
  5.4254  3.5510  3.5510  3.1575  2.1493  2.1493  2.2037  1.4912  1.4912  1.7481
  1.7481  1.1408  1.1408  1.1304  1.1304  0.7031  0.7031  0.8237  0.8237  0.7444
  0.7444  0.7222  0.6251  0.6178  0.6178  0.5756  0.5756  0.4597  0.4597  0.4517
  0.4517  0.3631  0.1361  0.1391  0.1503  0.1838  0.1979  0.2884  0.2154  0.2543
  0.2260  0.2393  0.2393  0.2350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75501.01288215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.43220574
  PAW double counting   =     24778.46125262   -24632.68438369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4608.92803949
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.87807673 eV

  energy without entropy =     -135.87807673  energy(sigma->0) =     -135.87807673


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




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


    POTLOK:  cpu time    1.0537: real time    1.0598
    SETDIJ:  cpu time    0.0120: real time    0.0120
     EDDAV:  cpu time    8.2745: real time    8.2947
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.5263: real time    0.5275
    MIXING:  cpu time    0.1004: real time    0.1007
    --------------------------------------------
      LOOP:  cpu time    9.9672: real time    9.9950

 eigenvalue-minimisations  :   632
 total energy-change (2. order) :-0.3112035E-02  (-0.6441440E-04)
 number of electron     205.9999979 magnetization      12.0676160
 augmentation part       69.1071586 magnetization       4.6214467

 Broyden mixing:
  rms(total) = 0.91689E-01    rms(broyden)= 0.91689E-01
  rms(prec ) = 0.93966E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0758
  5.2799  3.8329  3.8329  2.5449  2.5449  2.7093  1.5168  1.5168  1.9203  1.1449
  1.1449  1.2490  1.2490  0.8621  0.8621  0.9725  0.7557  0.7557  0.3966  0.3966
  0.6698  0.6453  0.6453  0.5884  0.5884  0.5861  0.4904  0.4904  0.4417  0.1358
  0.1425  0.3047  0.1800  0.1993  0.2559  0.2489  0.2263  0.2366  0.2347  0.2347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75500.98149464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.43878062
  PAW double counting   =     24778.89914846   -24633.12866070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4608.96273274
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.88118876 eV

  energy without entropy =     -135.88118876  energy(sigma->0) =     -135.88118876


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




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


    POTLOK:  cpu time    1.0538: real time    1.0597
    SETDIJ:  cpu time    0.0116: real time    0.0117
     EDDAV:  cpu time    8.5008: real time    8.5216
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.5259: real time    0.5272
    MIXING:  cpu time    0.0964: real time    0.0966
    --------------------------------------------
      LOOP:  cpu time   10.1890: real time   10.2173

 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.1207536E-01  (-0.4196197E-03)
 number of electron     205.9999979 magnetization      12.0643518
 augmentation part       69.1075310 magnetization       4.6208648

 Broyden mixing:
  rms(total) = 0.84695E-01    rms(broyden)= 0.84694E-01
  rms(prec ) = 0.86781E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1199
  5.3491  4.1360  4.1360  2.9927  2.9927  2.3330  2.6305  1.1460  1.8548  1.1145
  1.1145  0.9811  0.9811  1.1246  1.1246  1.1345  0.7644  0.7644  0.8109  0.4463
  0.4463  0.6153  0.6153  0.6512  0.6512  0.5800  0.5294  0.5294  0.4750  0.4750
  0.1358  0.1426  0.3173  0.1808  0.1993  0.2556  0.2488  0.2263  0.2386  0.2352
  0.2352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75500.81420710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.45443247
  PAW double counting   =     24780.59628830   -24634.84584375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4609.13770429
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.89326413 eV

  energy without entropy =     -135.89326413  energy(sigma->0) =     -135.89326413


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




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


    POTLOK:  cpu time    1.0531: real time    1.0593
    SETDIJ:  cpu time    0.0117: real time    0.0117
     EDDAV:  cpu time    8.7222: real time    8.7434
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.5265: real time    0.5277
    MIXING:  cpu time    0.1004: real time    0.1007
    --------------------------------------------
      LOOP:  cpu time   10.4142: real time   10.4433

 eigenvalue-minimisations  :   680
 total energy-change (2. order) :-0.1792626E-01  (-0.9784024E-03)
 number of electron     205.9999979 magnetization      12.0588199
 augmentation part       69.1078990 magnetization       4.6195061

 Broyden mixing:
  rms(total) = 0.68554E-01    rms(broyden)= 0.68551E-01
  rms(prec ) = 0.69854E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1714
  5.3749  5.3749  4.6553  3.1946  3.1946  2.9210  1.5364  1.5364  2.1372  1.1017
  1.1017  1.0443  1.0443  1.1039  1.1039  1.1528  0.8800  0.8800  0.4808  0.4808
  0.6589  0.6589  0.6963  0.6963  0.7003  0.5967  0.5722  0.5722  0.4890  0.4890
  0.4008  0.1423  0.1359  0.1779  0.2821  0.1991  0.2556  0.2482  0.2264  0.2357
  0.2327  0.2327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75500.83455381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.46938573
  PAW double counting   =     24783.86959513   -24638.17920540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4609.09018229
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.91119039 eV

  energy without entropy =     -135.91119039  energy(sigma->0) =     -135.91119039


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




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


    POTLOK:  cpu time    1.0535: real time    1.0595
    SETDIJ:  cpu time    0.0118: real time    0.0118
     EDDAV:  cpu time    8.7248: real time    8.7460
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.5264: real time    0.5277
    MIXING:  cpu time    0.1047: real time    0.1050
    --------------------------------------------
      LOOP:  cpu time   10.4216: real time   10.4505

 eigenvalue-minimisations  :   680
 total energy-change (2. order) :-0.3278953E-01  (-0.1778588E-02)
 number of electron     205.9999979 magnetization      12.0480819
 augmentation part       69.1084577 magnetization       4.6152897

 Broyden mixing:
  rms(total) = 0.52206E-01    rms(broyden)= 0.52201E-01
  rms(prec ) = 0.52731E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1838
  5.4137  5.0425  5.0425  3.3816  3.3816  2.9914  1.5259  1.5259  2.0792  1.1079
  1.1079  1.4738  1.2427  1.2427  1.0697  1.0697  0.9195  0.9195  0.7235  0.7235
  0.7412  0.4523  0.4523  0.6615  0.6615  0.6205  0.6205  0.5706  0.4921  0.4921
  0.4045  0.3327  0.3327  0.1420  0.1353  0.1786  0.1999  0.2560  0.2490  0.2229
  0.2269  0.2391  0.2354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75500.11130632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.49115020
  PAW double counting   =     24789.68814054   -24644.06072462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4609.80500998
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.94397992 eV

  energy without entropy =     -135.94397992  energy(sigma->0) =     -135.94397992


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




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


    POTLOK:  cpu time    1.0542: real time    1.0601
    SETDIJ:  cpu time    0.0118: real time    0.0119
     EDDAV:  cpu time    9.0940: real time    9.1162
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.5256: real time    0.5269
    MIXING:  cpu time    0.1091: real time    0.1094
    --------------------------------------------
      LOOP:  cpu time   10.7953: real time   10.8250

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.2280619E-01  (-0.3708724E-03)
 number of electron     205.9999979 magnetization      12.0394745
 augmentation part       69.1104514 magnetization       4.6107086

 Broyden mixing:
  rms(total) = 0.44239E-01    rms(broyden)= 0.44237E-01
  rms(prec ) = 0.45071E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2107
  5.7245  5.7245  4.1324  4.1324  3.3991  3.3991  1.5448  1.5448  2.0059  1.7342
  1.1054  1.1054  1.3120  1.3120  1.1158  1.1158  0.9164  0.9164  0.7493  0.7493
  0.4619  0.4619  0.7176  0.6903  0.6903  0.6144  0.6144  0.5881  0.5431  0.5431
  0.4694  0.4694  0.3481  0.1363  0.1437  0.1785  0.1989  0.2216  0.2216  0.2561
  0.2561  0.2432  0.2360  0.2267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75500.59898417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.50386704
  PAW double counting   =     24792.19240990   -24646.60288554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4609.31496358
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.96678611 eV

  energy without entropy =     -135.96678611  energy(sigma->0) =     -135.96678611


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




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


    POTLOK:  cpu time    1.0548: real time    1.0606
    SETDIJ:  cpu time    0.0118: real time    0.0118
     EDDAV:  cpu time    8.8744: real time    8.8961
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.5256: real time    0.5269
    MIXING:  cpu time    0.1002: real time    0.1005
    --------------------------------------------
      LOOP:  cpu time   10.5673: real time   10.5963

 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.2593776E-01  (-0.1040571E-02)
 number of electron     205.9999979 magnetization      12.0416676
 augmentation part       69.1119542 magnetization       4.6200460

 Broyden mixing:
  rms(total) = 0.36658E-01    rms(broyden)= 0.36653E-01
  rms(prec ) = 0.37123E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2669
  5.8756  5.8756  5.3334  3.9008  3.9008  1.6308  1.6308  2.0326  1.7672  1.7672
  0.8531  0.8531  1.1253  1.1253  0.9303  0.9303  0.9581  0.9581  0.4967  0.4967
  0.6821  0.6821  0.6368  0.6368  0.5596  0.5596  0.5770  0.5770  0.5026  0.5026
  0.1381  0.2679  0.2679  0.1971  0.2765  0.2156  0.2311  0.2433  0.2433  0.2367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75499.88725305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.53223207
  PAW double counting   =     24798.20866934   -24652.68861501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4610.01152746
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.99272387 eV

  energy without entropy =     -135.99272387  energy(sigma->0) =     -135.99272387


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




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


    POTLOK:  cpu time    1.0529: real time    1.0588
    SETDIJ:  cpu time    0.0121: real time    0.0121
     EDDAV:  cpu time    8.6461: real time    8.6672
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.5253: real time    0.5266
    MIXING:  cpu time    0.0965: real time    0.0968
    --------------------------------------------
      LOOP:  cpu time   10.3334: real time   10.3619

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.2528520E-03  (-0.4406158E-03)
 number of electron     205.9999979 magnetization      12.0336418
 augmentation part       69.1102868 magnetization       4.6086654

 Broyden mixing:
  rms(total) = 0.26462E-01    rms(broyden)= 0.26461E-01
  rms(prec ) = 0.26609E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2805
  6.4193  6.4193  5.5624  3.5393  3.5393  2.5508  1.8173  1.8173  1.7409  1.7409
  0.8339  0.8339  1.1192  1.1192  0.9298  0.9298  0.9064  0.9064  0.7061  0.7061
  0.4822  0.4822  0.6629  0.6629  0.6035  0.6035  0.5862  0.5862  0.4686  0.4995
  0.1388  0.3070  0.3070  0.3248  0.1963  0.2784  0.2180  0.2432  0.2432  0.2314
  0.2355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75499.89143997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.48423220
  PAW double counting   =     24796.82224708   -24651.29454464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4609.96673594
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.99247102 eV

  energy without entropy =     -135.99247102  energy(sigma->0) =     -135.99247102


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




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


    POTLOK:  cpu time    1.0572: real time    1.0614
    SETDIJ:  cpu time    0.0118: real time    0.0118
     EDDAV:  cpu time    9.0250: real time    9.0470
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.5265: real time    0.5278
    MIXING:  cpu time    0.1004: real time    0.1007
    --------------------------------------------
      LOOP:  cpu time   10.7214: real time   10.7492

 eigenvalue-minimisations  :   712
 total energy-change (2. order) :-0.2170259E-01  (-0.2963286E-03)
 number of electron     205.9999979 magnetization      12.0268254
 augmentation part       69.1097964 magnetization       4.6045346

 Broyden mixing:
  rms(total) = 0.21960E-01    rms(broyden)= 0.21959E-01
  rms(prec ) = 0.22143E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2867
  6.4475  6.4475  6.0846  3.3982  3.3982  2.8262  2.0138  2.0138  1.6221  1.6221
  0.7031  0.7031  1.2779  1.2779  0.9156  0.9156  0.8676  0.8676  0.7541  0.7541
  0.7179  0.7179  0.5105  0.5105  0.5939  0.5939  0.5883  0.5883  0.5498  0.5498
  0.4772  0.4094  0.1389  0.2688  0.2688  0.1940  0.2786  0.2123  0.2471  0.2471
  0.2298  0.2359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75499.63460394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.47781490
  PAW double counting   =     24800.93386527   -24655.45384483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4610.19117526
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.01417361 eV

  energy without entropy =     -136.01417361  energy(sigma->0) =     -136.01417361


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




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


    POTLOK:  cpu time    1.0542: real time    1.0604
    SETDIJ:  cpu time    0.0124: real time    0.0124
     EDDAV:  cpu time    8.3487: real time    8.3690
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.5268: real time    0.5280
    MIXING:  cpu time    0.1044: real time    0.1047
    --------------------------------------------
      LOOP:  cpu time   10.0469: real time   10.0750

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.9932019E-02  (-0.1336601E-03)
 number of electron     205.9999979 magnetization      12.0215011
 augmentation part       69.1101766 magnetization       4.6009236

 Broyden mixing:
  rms(total) = 0.14874E-01    rms(broyden)= 0.14873E-01
  rms(prec ) = 0.14953E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3044
  6.6672  6.6672  6.1105  3.3360  3.3360  3.3287  2.0250  2.0250  1.8050  1.5353
  1.5353  0.7499  0.7499  1.1662  1.1662  0.9319  0.9319  0.8147  0.8147  0.8202
  0.7528  0.7528  0.5303  0.5303  0.6106  0.6106  0.5383  0.5383  0.5570  0.5570
  0.5182  0.4469  0.2763  0.2763  0.1384  0.3057  0.1963  0.2628  0.2214  0.2485
  0.2337  0.2337  0.2342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75499.72409103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.49184763
  PAW double counting   =     24802.49159549   -24657.02137942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4610.11584855
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.02410563 eV

  energy without entropy =     -136.02410563  energy(sigma->0) =     -136.02410563


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




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


    POTLOK:  cpu time    1.0564: real time    1.0604
    SETDIJ:  cpu time    0.0120: real time    0.0120
     EDDAV:  cpu time    8.5031: real time    8.5238
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.5265: real time    0.5278
    MIXING:  cpu time    0.1091: real time    0.1094
    --------------------------------------------
      LOOP:  cpu time   10.2075: real time   10.2339

 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.8822586E-02  (-0.5689228E-04)
 number of electron     205.9999979 magnetization      12.0180965
 augmentation part       69.1103494 magnetization       4.5989369

 Broyden mixing:
  rms(total) = 0.15045E-01    rms(broyden)= 0.15044E-01
  rms(prec ) = 0.15296E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3091
  6.5504  6.5504  6.4178  4.0342  3.3155  3.3155  2.0138  2.0138  1.7673  1.4613
  1.4613  0.7615  0.7615  1.2642  1.2642  0.9348  0.9348  0.7809  0.7809  0.8130
  0.8130  0.8232  0.5050  0.5050  0.6089  0.6089  0.6780  0.6204  0.6204  0.5334
  0.5334  0.5196  0.1368  0.4169  0.2715  0.2715  0.3012  0.1961  0.2610  0.2610
  0.2148  0.2282  0.2415  0.2344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75499.65875807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.49269643
  PAW double counting   =     24804.26196166   -24658.80931658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4610.17328189
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.03292821 eV

  energy without entropy =     -136.03292821  energy(sigma->0) =     -136.03292821


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




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


    POTLOK:  cpu time    1.0537: real time    1.0597
    SETDIJ:  cpu time    0.0120: real time    0.0120
     EDDAV:  cpu time    7.5298: real time    7.5482
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.5257: real time    0.5270
    MIXING:  cpu time    0.1003: real time    0.1005
    --------------------------------------------
      LOOP:  cpu time    9.2219: real time    9.2478

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4647364E-02  (-0.1428624E-04)
 number of electron     205.9999979 magnetization      12.0169379
 augmentation part       69.1102211 magnetization       4.5975089

 Broyden mixing:
  rms(total) = 0.11076E-01    rms(broyden)= 0.11076E-01
  rms(prec ) = 0.11273E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3747
  7.4299  7.4299  7.3465  3.0444  2.3058  2.3058  2.0686  2.0686  2.0205  2.0205
  0.6313  0.6313  1.0880  1.0880  1.1408  0.7878  0.7878  0.8446  0.8446  0.4828
  0.4828  0.6820  0.5850  0.5850  0.6065  0.6065  0.5840  0.5353  0.5353  0.5252
  0.5180  0.4147  0.2480  0.2480  0.2806  0.2218  0.2218  0.2558  0.2492  0.2355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75499.57219944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.48460656
  PAW double counting   =     24804.41916196   -24658.96030618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4610.26260873
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.03757558 eV

  energy without entropy =     -136.03757558  energy(sigma->0) =     -136.03757558


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




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


    POTLOK:  cpu time    1.0544: real time    1.0609
    SETDIJ:  cpu time    0.0121: real time    0.0122
     EDDAV:  cpu time    8.7238: real time    8.7451
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.5262: real time    0.5275
    MIXING:  cpu time    0.0963: real time    0.0965
    --------------------------------------------
      LOOP:  cpu time   10.4136: real time   10.4429

 eigenvalue-minimisations  :   680
 total energy-change (2. order) :-0.2566399E-02  (-0.9326418E-04)
 number of electron     205.9999979 magnetization      12.0152009
 augmentation part       69.1093909 magnetization       4.5940574

 Broyden mixing:
  rms(total) = 0.82057E-02    rms(broyden)= 0.82040E-02
  rms(prec ) = 0.86389E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3859
  7.6377  7.3722  7.3722  2.4342  2.4342  2.9889  2.3631  2.3631  2.1672  2.1672
  1.1456  1.1456  0.4921  0.4921  1.1308  0.8055  0.8055  0.8393  0.8393  0.8143
  0.6651  0.6651  0.4556  0.4556  0.5836  0.5836  0.2287  0.2287  0.5780  0.5780
  0.5411  0.5411  0.5231  0.4989  0.3779  0.2857  0.2857  0.2211  0.2398  0.2398
  0.2346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75499.61962387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.46047065
  PAW double counting   =     24803.41139256   -24657.93997045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4610.20618111
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.04014198 eV

  energy without entropy =     -136.04014198  energy(sigma->0) =     -136.04014198


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




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


    POTLOK:  cpu time    1.0551: real time    1.0614
    SETDIJ:  cpu time    0.0121: real time    0.0121
     EDDAV:  cpu time    7.6783: real time    7.6971
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.5258: real time    0.5271
    MIXING:  cpu time    0.1005: real time    0.1008
    --------------------------------------------
      LOOP:  cpu time    9.3723: real time    9.3989

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.2318684E-02  (-0.1425127E-04)
 number of electron     205.9999979 magnetization      12.0123949
 augmentation part       69.1091142 magnetization       4.5906748

 Broyden mixing:
  rms(total) = 0.86036E-02    rms(broyden)= 0.86033E-02
  rms(prec ) = 0.89889E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3812
  8.3153  6.9487  6.9487  3.7442  2.5401  2.5401  2.0891  2.0891  2.2291  2.2291
  1.1729  1.1729  0.4715  0.4715  1.0007  1.0007  0.8298  0.8298  0.8792  0.8792
  0.7121  0.7121  0.3564  0.3564  0.5899  0.5899  0.5853  0.5853  0.5749  0.5325
  0.5325  0.5013  0.5013  0.3801  0.3222  0.3222  0.2825  0.2796  0.2217  0.2286
  0.2286  0.2344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75499.60423619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.45386087
  PAW double counting   =     24803.10635383   -24657.62785571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4610.22435370
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.04246066 eV

  energy without entropy =     -136.04246066  energy(sigma->0) =     -136.04246066


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




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


    POTLOK:  cpu time    1.0536: real time    1.0596
    SETDIJ:  cpu time    0.0123: real time    0.0123
     EDDAV:  cpu time    6.8609: real time    6.8776
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.5263: real time    0.5276
    MIXING:  cpu time    0.1042: real time    0.1045
    --------------------------------------------
      LOOP:  cpu time    8.5577: real time    8.5820

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1966386E-02  (-0.1838629E-04)
 number of electron     205.9999979 magnetization      12.0104904
 augmentation part       69.1094981 magnetization       4.5894525

 Broyden mixing:
  rms(total) = 0.34516E-02    rms(broyden)= 0.34513E-02
  rms(prec ) = 0.36223E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3888
  8.5023  6.8878  6.8878  4.0797  2.5448  2.5448  2.1848  2.1848  2.2969  2.2969
  1.4714  1.4714  0.4935  0.4935  0.9283  0.9283  0.7993  0.7993  0.8583  0.8583
  0.7369  0.7369  0.3705  0.3705  0.5836  0.5836  0.6057  0.6057  0.6251  0.5547
  0.5547  0.5225  0.5225  0.4293  0.3310  0.2955  0.2955  0.2198  0.2316  0.2316
  0.2331  0.2837  0.2837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75499.59866256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.46208094
  PAW double counting   =     24803.32372699   -24657.84429348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4610.24104919
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.04442705 eV

  energy without entropy =     -136.04442705  energy(sigma->0) =     -136.04442705


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




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


    POTLOK:  cpu time    1.0569: real time    1.0603
    SETDIJ:  cpu time    0.0119: real time    0.0120
     EDDAV:  cpu time    6.7104: real time    6.7268
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.5259: real time    0.5272
    MIXING:  cpu time    0.1093: real time    0.1095
    --------------------------------------------
      LOOP:  cpu time    8.4150: real time    8.4364

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1764182E-02  (-0.4210861E-05)
 number of electron     205.9999979 magnetization      12.0090300
 augmentation part       69.1096222 magnetization       4.5882129

 Broyden mixing:
  rms(total) = 0.26438E-02    rms(broyden)= 0.26436E-02
  rms(prec ) = 0.26875E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3904
  8.5353  7.3104  7.3104  4.3298  2.2105  2.2105  2.2803  2.2803  2.3262  2.3262
  1.6632  0.5343  0.5343  1.2554  1.0089  1.0089  0.8245  0.8245  0.8431  0.8431
  0.3710  0.3710  0.7518  0.7518  0.5847  0.5847  0.6011  0.6011  0.6098  0.5868
  0.5868  0.5219  0.5219  0.4787  0.4226  0.3071  0.3071  0.3101  0.2202  0.2268
  0.2268  0.2348  0.2754  0.2632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75499.55418072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.46333148
  PAW double counting   =     24803.36046826   -24657.87982042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4610.28976008
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.04619123 eV

  energy without entropy =     -136.04619123  energy(sigma->0) =     -136.04619123


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




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


    POTLOK:  cpu time    1.0544: real time    1.0608
    SETDIJ:  cpu time    0.0120: real time    0.0120
     EDDAV:  cpu time    6.7885: real time    6.8051
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.5260: real time    0.5273
    MIXING:  cpu time    0.1005: real time    0.1007
    --------------------------------------------
      LOOP:  cpu time    8.4818: real time    8.5063

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.7785383E-03  (-0.5989566E-05)
 number of electron     205.9999979 magnetization      12.0084959
 augmentation part       69.1098513 magnetization       4.5880260

 Broyden mixing:
  rms(total) = 0.25961E-02    rms(broyden)= 0.25958E-02
  rms(prec ) = 0.26329E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4115
  9.1737  6.9574  6.9574  2.2828  2.2828  2.8064  2.8064  1.4493  1.4493  2.1227
  2.1227  0.5304  0.5304  1.0411  1.0411  0.8633  0.8633  0.8417  0.8417  0.3692
  0.3692  0.7193  0.7193  0.6698  0.6698  0.2154  0.2354  0.2354  0.3351  0.3351
  0.2778  0.3169  0.5565  0.5565  0.5789  0.4602  0.4602  0.5083  0.5083  0.3977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75499.53422549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.46815765
  PAW double counting   =     24803.44309826   -24657.96198939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4610.31578105
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.04696977 eV

  energy without entropy =     -136.04696977  energy(sigma->0) =     -136.04696977


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




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


    POTLOK:  cpu time    1.0536: real time    1.0596
    SETDIJ:  cpu time    0.0121: real time    0.0121
     EDDAV:  cpu time    6.9315: real time    6.9484
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.5268: real time    0.5281
    MIXING:  cpu time    0.0963: real time    0.0965
    --------------------------------------------
      LOOP:  cpu time    8.6207: real time    8.6452

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.7307448E-03  (-0.1298440E-05)
 number of electron     205.9999979 magnetization      12.0075173
 augmentation part       69.1098003 magnetization       4.5870080

 Broyden mixing:
  rms(total) = 0.20143E-02    rms(broyden)= 0.20143E-02
  rms(prec ) = 0.20324E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4115
  9.2072  7.1548  7.1548  3.3577  2.2837  2.2837  2.2159  2.2159  1.5195  1.5195
  1.8795  1.1595  1.1595  0.5204  0.5204  0.8609  0.8609  0.8988  0.8988  0.9350
  0.6776  0.6776  0.7058  0.3863  0.3863  0.5965  0.5965  0.2643  0.2643  0.5580
  0.4780  0.4780  0.4948  0.4948  0.4542  0.4542  0.2108  0.2315  0.2418  0.2778
  0.3350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75499.48773466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.46619623
  PAW double counting   =     24803.47153298   -24657.99120547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4610.36025984
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.04770051 eV

  energy without entropy =     -136.04770051  energy(sigma->0) =     -136.04770051


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




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


    POTLOK:  cpu time    1.0540: real time    1.0592
    SETDIJ:  cpu time    0.0118: real time    0.0118
     EDDAV:  cpu time    6.1893: real time    6.2045
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.5263: real time    0.5276
    MIXING:  cpu time    0.1004: real time    0.1006
    --------------------------------------------
      LOOP:  cpu time    7.8822: real time    7.9041

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.5835604E-03  (-0.9123540E-06)
 number of electron     205.9999979 magnetization      12.0070631
 augmentation part       69.1098903 magnetization       4.5866131

 Broyden mixing:
  rms(total) = 0.21612E-02    rms(broyden)= 0.21612E-02
  rms(prec ) = 0.21856E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3881
  8.8562  6.8819  6.8819  3.6283  2.3258  2.3258  1.5291  1.5291  2.0911  2.0911
  1.8085  1.8085  1.1344  1.1344  0.5061  0.5061  0.8639  0.8639  0.8822  0.8822
  0.6975  0.6975  0.3850  0.3850  0.6236  0.6236  0.6222  0.6222  0.5052  0.5052
  0.2656  0.2656  0.2059  0.2329  0.2414  0.2734  0.2914  0.5172  0.5172  0.4431
  0.4237  0.4237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75499.44690423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.46666902
  PAW double counting   =     24803.47641917   -24657.99513275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4610.40310553
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.04828407 eV

  energy without entropy =     -136.04828407  energy(sigma->0) =     -136.04828407


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




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


    POTLOK:  cpu time    1.0564: real time    1.0605
    SETDIJ:  cpu time    0.0119: real time    0.0119
     EDDAV:  cpu time    6.5574: real time    6.5734
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.5261: real time    0.5274
    MIXING:  cpu time    0.1049: real time    0.1051
    --------------------------------------------
      LOOP:  cpu time    8.2572: real time    8.2789

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.5046487E-03  (-0.9850896E-06)
 number of electron     205.9999979 magnetization      12.0061426
 augmentation part       69.1098100 magnetization       4.5855195

 Broyden mixing:
  rms(total) = 0.15772E-02    rms(broyden)= 0.15772E-02
  rms(prec ) = 0.15851E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3856
  8.8950  6.7547  6.7547  3.8378  2.3796  2.3796  1.4697  1.4697  2.3550  2.3550
  1.9742  1.9742  0.5176  0.5176  1.0932  1.0932  0.8604  0.8604  0.8512  0.8512
  0.3929  0.3929  0.6892  0.6892  0.7137  0.7137  0.2362  0.2362  0.2201  0.2321
  0.2383  0.2743  0.3029  0.5743  0.5743  0.5802  0.5802  0.5033  0.5033  0.4153
  0.4153  0.4292  0.4292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75499.41270595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.46382353
  PAW double counting   =     24803.36694569   -24657.88433199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4610.43629024
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.04878872 eV

  energy without entropy =     -136.04878872  energy(sigma->0) =     -136.04878872


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




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


    POTLOK:  cpu time    1.0537: real time    1.0595
    SETDIJ:  cpu time    0.0121: real time    0.0121
     EDDAV:  cpu time    6.4128: real time    6.4285
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.5259: real time    0.5272
    MIXING:  cpu time    0.1088: real time    0.1090
    --------------------------------------------
      LOOP:  cpu time    8.1138: real time    8.1369

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4370805E-03  (-0.3898019E-06)
 number of electron     205.9999979 magnetization      12.0054794
 augmentation part       69.1098598 magnetization       4.5849318

 Broyden mixing:
  rms(total) = 0.14859E-02    rms(broyden)= 0.14859E-02
  rms(prec ) = 0.15019E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3913
  8.8221  6.8656  6.8656  4.4893  2.4000  2.4000  1.4147  1.4147  2.3332  2.3332
  2.0722  2.0722  0.5478  0.5478  1.1527  1.1527  0.8713  0.8713  0.8650  0.8650
  0.7666  0.7666  0.6882  0.6882  0.3980  0.3980  0.6438  0.5847  0.5847  0.2467
  0.2467  0.2142  0.2325  0.2399  0.2769  0.2769  0.3288  0.4433  0.4433  0.5341
  0.5048  0.5048  0.4242  0.4242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75499.40213958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.46437440
  PAW double counting   =     24803.35904030   -24657.87685521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4610.44741596
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.04922580 eV

  energy without entropy =     -136.04922580  energy(sigma->0) =     -136.04922580


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




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


    POTLOK:  cpu time    1.0535: real time    1.0593
    SETDIJ:  cpu time    0.0122: real time    0.0122
     EDDAV:  cpu time    6.4111: real time    6.4268
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.5251: real time    0.5264
    MIXING:  cpu time    0.1014: real time    0.1016
    --------------------------------------------
      LOOP:  cpu time    8.1037: real time    8.1267

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4485463E-03  (-0.5143915E-06)
 number of electron     205.9999979 magnetization      12.0045891
 augmentation part       69.1098161 magnetization       4.5839757

 Broyden mixing:
  rms(total) = 0.83489E-03    rms(broyden)= 0.83487E-03
  rms(prec ) = 0.84059E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3392
  8.6676  5.1977  5.1977  5.0688  1.6692  2.2038  2.2038  1.3296  1.3296  1.6697
  1.6697  1.5910  0.6537  0.8749  0.8749  0.9680  0.9680  0.7336  0.7336  0.8107
  0.8107  0.7080  0.7080  0.4442  0.4442  0.5785  0.5785  0.5829  0.5829  0.1783
  0.5623  0.4795  0.4795  0.4078  0.2180  0.3205  0.2356  0.2674  0.2819  0.2819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75499.36435995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.46261291
  PAW double counting   =     24803.34249012   -24657.86016259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4610.48402509
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.04967435 eV

  energy without entropy =     -136.04967435  energy(sigma->0) =     -136.04967435


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




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


    POTLOK:  cpu time    1.0531: real time    1.0592
    SETDIJ:  cpu time    0.0120: real time    0.0120
     EDDAV:  cpu time    6.3374: real time    6.3529
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.5270: real time    0.5283
    MIXING:  cpu time    0.0964: real time    0.0966
    --------------------------------------------
      LOOP:  cpu time    8.0264: real time    8.0496

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3481636E-03  (-0.4177187E-06)
 number of electron     205.9999979 magnetization      12.0038237
 augmentation part       69.1098197 magnetization       4.5831735

 Broyden mixing:
  rms(total) = 0.57170E-03    rms(broyden)= 0.57167E-03
  rms(prec ) = 0.58665E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3517
  9.0101  5.0971  5.0971  5.2828  1.5741  2.4910  2.4910  1.5775  1.5775  1.6736
  1.6736  1.6313  0.6168  1.0864  1.0864  0.8337  0.8337  0.5601  0.5601  0.7741
  0.7741  0.7210  0.7210  0.5020  0.5020  0.5956  0.5956  0.6259  0.6259  0.4976
  0.4976  0.5361  0.5080  0.1884  0.3849  0.2180  0.3281  0.2322  0.2689  0.2840
  0.2840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75499.34992402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.46134450
  PAW double counting   =     24803.29388671   -24657.81163812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4610.49746183
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.05002251 eV

  energy without entropy =     -136.05002251  energy(sigma->0) =     -136.05002251


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




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


    POTLOK:  cpu time    1.0545: real time    1.0606
    SETDIJ:  cpu time    0.0120: real time    0.0120
     EDDAV:  cpu time    6.6356: real time    6.6518
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.5261: real time    0.5274
    MIXING:  cpu time    0.1006: real time    0.1009
    --------------------------------------------
      LOOP:  cpu time    8.3294: real time    8.3532

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.1438963E-03  (-0.4835916E-06)
 number of electron     205.9999979 magnetization      12.0031183
 augmentation part       69.1098802 magnetization       4.5825981

 Broyden mixing:
  rms(total) = 0.85871E-03    rms(broyden)= 0.85865E-03
  rms(prec ) = 0.87196E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3576
  8.7006  6.1873  5.0370  5.0370  2.5031  2.5031  1.4092  1.5089  1.5089  1.7631
  1.7631  1.8588  0.5935  0.8089  0.8089  1.1784  1.1784  0.7598  0.7598  0.8180
  0.8180  0.7299  0.7299  0.4209  0.4209  0.6732  0.5967  0.5967  0.5919  0.5882
  0.5882  0.4779  0.4779  0.4140  0.4140  0.1985  0.2091  0.2322  0.3249  0.2683
  0.2813  0.2813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75499.34932905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.46272964
  PAW double counting   =     24803.32423783   -24657.84247052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4610.49910455
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.05016641 eV

  energy without entropy =     -136.05016641  energy(sigma->0) =     -136.05016641


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




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


    POTLOK:  cpu time    1.0552: real time    1.0613
    SETDIJ:  cpu time    0.0117: real time    0.0118
     EDDAV:  cpu time    6.2651: real time    6.2803
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.5265: real time    0.5278
    MIXING:  cpu time    0.1045: real time    0.1048
    --------------------------------------------
      LOOP:  cpu time    7.9634: real time    7.9864

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2109690E-03  (-0.3340069E-06)
 number of electron     205.9999979 magnetization      12.0025538
 augmentation part       69.1098313 magnetization       4.5819439

 Broyden mixing:
  rms(total) = 0.47753E-03    rms(broyden)= 0.47749E-03
  rms(prec ) = 0.48420E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3723
  8.6732  6.5707  5.0161  5.0161  1.8656  2.5628  2.5628  1.5958  1.5958  2.2739
  1.9154  1.9154  0.4725  1.1736  1.1736  0.7112  0.7112  0.7581  0.7581  0.8415
  0.8415  0.7273  0.7273  0.4366  0.4366  0.6271  0.6271  0.6517  0.5764  0.5764
  0.2033  0.2033  0.2322  0.2712  0.2814  0.2814  0.3152  0.4435  0.4435  0.4112
  0.4112  0.5683  0.5529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75499.33932522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.46127580
  PAW double counting   =     24803.24625457   -24657.76348017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4610.50887260
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.05037738 eV

  energy without entropy =     -136.05037738  energy(sigma->0) =     -136.05037738


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




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


    POTLOK:  cpu time    1.0541: real time    1.0597
    SETDIJ:  cpu time    0.0120: real time    0.0120
     EDDAV:  cpu time    6.2609: real time    6.2762
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.5265: real time    0.5278
    MIXING:  cpu time    0.1092: real time    0.1095
    --------------------------------------------
      LOOP:  cpu time    7.9632: real time    7.9857

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.1000841E-03  (-0.1518408E-06)
 number of electron     205.9999979 magnetization      12.0020936
 augmentation part       69.1098330 magnetization       4.5814467

 Broyden mixing:
  rms(total) = 0.29866E-03    rms(broyden)= 0.29862E-03
  rms(prec ) = 0.30128E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3965
  8.3095  8.3095  4.9390  4.9390  1.8445  2.7191  2.4531  2.4531  1.5250  1.5250
  1.9858  1.9858  0.4693  1.3001  0.7200  0.7200  1.1085  1.1085  0.7308  0.7308
  0.8378  0.8378  0.4366  0.4366  0.7065  0.7065  0.6505  0.5659  0.5659  0.6141
  0.6141  0.6052  0.5516  0.4672  0.4672  0.3962  0.3488  0.3256  0.2001  0.2074
  0.2323  0.2562  0.2562  0.2822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75499.34137427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.46078453
  PAW double counting   =     24803.19123843   -24657.70785099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4610.50704541
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.05047746 eV

  energy without entropy =     -136.05047746  energy(sigma->0) =     -136.05047746


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




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


    POTLOK:  cpu time    1.0563: real time    1.0622
    SETDIJ:  cpu time    0.0118: real time    0.0118
     EDDAV:  cpu time    6.1898: real time    6.2048
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    7.2582: real time    7.2793

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.7211461E-04  (-0.8366820E-07)
 number of electron     205.9999979 magnetization      12.0020936
 augmentation part       69.1098330 magnetization       4.5814467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.56231242
  Ewald energy   TEWEN  =     53418.26183954
  -Hartree energ DENC   =    -75499.33545030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       830.46040932
  PAW double counting   =     24803.17205888   -24657.68833680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4610.51300092
  atomic energy  EATOM  =     25564.02961829
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.05054957 eV

  energy without entropy =     -136.05054957  energy(sigma->0) =     -136.05054957


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




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -83.5494       2 -83.3221       3 -83.3413       4 -83.5971       5 -83.2772
       6 -83.2597       7 -83.2150       8 -83.2685       9 -83.3127      10 -84.9442
      11 -83.3005      12 -83.3051      13 -83.3448      14 -58.9801      15 -61.9948
      16 -80.9973      17 -81.0644      18 -42.2735      19 -42.4577      20 -42.4075
      21 -40.0161
 
 
 
 E-fermi :  -3.8090     XC(G=0):  -0.2573     alpha+bet : -0.1772


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.1419      1.00000
      2     -48.1251      1.00000
      3     -48.0746      1.00000
      4     -47.1775      1.00000
      5     -47.0905      1.00000
      6     -47.0450      1.00000
      7     -47.0181      1.00000
      8     -46.9866      1.00000
      9     -46.9480      1.00000
     10     -46.9160      1.00000
     11     -46.8959      1.00000
     12     -46.8820      1.00000
     13     -46.8623      1.00000
     14     -46.8073      1.00000
     15     -46.7864      1.00000
     16     -46.7556      1.00000
     17     -46.7235      1.00000
     18     -46.7116      1.00000
     19     -46.6692      1.00000
     20     -46.6405      1.00000
     21     -46.6229      1.00000
     22     -46.6121      1.00000
     23     -46.5991      1.00000
     24     -46.5858      1.00000
     25     -46.5741      1.00000
     26     -46.5645      1.00000
     27     -46.5097      1.00000
     28     -46.4803      1.00000
     29     -46.4419      1.00000
     30     -46.4130      1.00000
     31     -46.4073      1.00000
     32     -46.3708      1.00000
     33     -46.2507      1.00000
     34     -46.2215      1.00000
     35     -46.2076      1.00000
     36     -46.0947      1.00000
     37     -46.0576      1.00000
     38     -45.9786      1.00000
     39     -45.7902      1.00000
     40     -27.2850      1.00000
     41     -25.0199      1.00000
     42     -18.5795      1.00000
     43     -14.0403      1.00000
     44     -12.6758      1.00000
     45     -11.6592      1.00000
     46     -11.6286      1.00000
     47     -10.0923      1.00000
     48      -9.8414      1.00000
     49      -9.6666      1.00000
     50      -9.6417      1.00000
     51      -9.5817      1.00000
     52      -9.5188      1.00000
     53      -9.4881      1.00000
     54      -9.4429      1.00000
     55      -9.2127      1.00000
     56      -8.5430      1.00000
     57      -8.1908      1.00000
     58      -8.0394      1.00000
     59      -7.8248      1.00000
     60      -7.8213      1.00000
     61      -7.7951      1.00000
     62      -7.7696      1.00000
     63      -7.7149      1.00000
     64      -7.7078      1.00000
     65      -7.6491      1.00000
     66      -7.5254      1.00000
     67      -7.4947      1.00000
     68      -7.4296      1.00000
     69      -7.3330      1.00000
     70      -7.2336      1.00000
     71      -7.1378      1.00000
     72      -7.0531      1.00000
     73      -6.9122      1.00000
     74      -6.8520      1.00000
     75      -6.7845      1.00000
     76      -6.6700      1.00000
     77      -6.5498      1.00000
     78      -6.4838      1.00000
     79      -6.4088      1.00000
     80      -6.3404      1.00000
     81      -5.9588      1.00000
     82      -5.7719      1.00000
     83      -5.7279      1.00000
     84      -5.6584      1.00000
     85      -5.6468      1.00000
     86      -5.5323      1.00000
     87      -5.4422      1.00000
     88      -5.3615      1.00000
     89      -5.2978      1.00000
     90      -5.1258      1.00000
     91      -5.0560      1.00000
     92      -4.7628      1.00000
     93      -4.7344      1.00000
     94      -4.6971      1.00000
     95      -4.5550      1.00000
     96      -4.4719      1.00000
     97      -4.4438      1.00000
     98      -4.3814      1.00000
     99      -4.3510      1.00000
    100      -4.3276      1.00000
    101      -4.3199      1.00000
    102      -4.2890      1.00000
    103      -4.2448      1.00000
    104      -4.2209      1.00000
    105      -4.1941      1.00000
    106      -4.1765      1.00000
    107      -4.0458      1.00000
    108      -4.0010      1.00000
    109      -3.9022      1.00000
    110      -3.5403      0.00000
    111      -3.4921      0.00000
    112      -3.4299      0.00000
    113      -3.3882      0.00000
    114      -3.3782      0.00000
    115      -3.3571      0.00000
    116      -3.1886      0.00000
    117      -3.0416      0.00000
    118      -2.8663      0.00000
    119      -2.8421      0.00000
    120      -2.8148      0.00000
    121      -2.7528      0.00000
    122      -2.7478      0.00000
    123      -2.6292      0.00000
    124      -2.4426      0.00000
    125      -2.2142      0.00000
    126      -1.8086      0.00000
    127      -1.1897      0.00000
    128      -0.6298      0.00000
    129      -0.5280      0.00000
    130      -0.4110      0.00000
    131      -0.3927      0.00000
    132      -0.3465      0.00000
    133      -0.3213      0.00000
    134      -0.3105      0.00000
    135      -0.1733      0.00000
    136      -0.1288      0.00000
    137      -0.0088      0.00000
    138       0.1146      0.00000
    139       0.2375      0.00000
    140       0.2521      0.00000
    141       0.2782      0.00000
    142       0.3087      0.00000
    143       0.3329      0.00000
    144       0.3430      0.00000
    145       0.3798      0.00000
    146       0.3826      0.00000
    147       0.4177      0.00000
    148       0.4277      0.00000
    149       0.4476      0.00000
    150       0.4652      0.00000
    151       0.4813      0.00000
    152       0.4842      0.00000
    153       0.5181      0.00000
    154       0.5410      0.00000
    155       0.5648      0.00000
    156       0.5660      0.00000
    157       0.6142      0.00000
    158       0.6183      0.00000
    159       0.6300      0.00000
    160       0.6393      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.1694      1.00000
      2     -48.1585      1.00000
      3     -48.1239      1.00000
      4     -47.0179      1.00000
      5     -46.9162      1.00000
      6     -46.7634      1.00000
      7     -46.7185      1.00000
      8     -46.6380      1.00000
      9     -46.6270      1.00000
     10     -46.4969      1.00000
     11     -46.4637      1.00000
     12     -46.4325      1.00000
     13     -46.1589      1.00000
     14     -46.0921      1.00000
     15     -46.0696      1.00000
     16     -46.0509      1.00000
     17     -46.0306      1.00000
     18     -45.9647      1.00000
     19     -45.9362      1.00000
     20     -45.9278      1.00000
     21     -45.9145      1.00000
     22     -45.8647      1.00000
     23     -45.8521      1.00000
     24     -45.8101      1.00000
     25     -45.7702      1.00000
     26     -45.7651      1.00000
     27     -45.7349      1.00000
     28     -45.7148      1.00000
     29     -45.6845      1.00000
     30     -45.6649      1.00000
     31     -45.6358      1.00000
     32     -45.6295      1.00000
     33     -45.6190      1.00000
     34     -45.6097      1.00000
     35     -45.5876      1.00000
     36     -45.5335      1.00000
     37     -45.5017      1.00000
     38     -45.4367      1.00000
     39     -45.4260      1.00000
     40     -27.2892      1.00000
     41     -25.0427      1.00000
     42     -18.5738      1.00000
     43     -14.0345      1.00000
     44     -12.6915      1.00000
     45     -11.6653      1.00000
     46     -11.5886      1.00000
     47     -10.0910      1.00000
     48      -9.7025      1.00000
     49      -9.6209      1.00000
     50      -9.4957      1.00000
     51      -9.4217      1.00000
     52      -9.3553      1.00000
     53      -9.3231      1.00000
     54      -9.2923      1.00000
     55      -8.9090      1.00000
     56      -8.4650      1.00000
     57      -8.1544      1.00000
     58      -7.9112      1.00000
     59      -7.4872      1.00000
     60      -7.4552      1.00000
     61      -7.4064      1.00000
     62      -7.3797      1.00000
     63      -7.3542      1.00000
     64      -7.2472      1.00000
     65      -7.1807      1.00000
     66      -7.1037      1.00000
     67      -7.0015      1.00000
     68      -6.9797      1.00000
     69      -6.8378      1.00000
     70      -6.6913      1.00000
     71      -6.6469      1.00000
     72      -6.5885      1.00000
     73      -6.5164      1.00000
     74      -6.4660      1.00000
     75      -6.3931      1.00000
     76      -6.2729      1.00000
     77      -6.1533      1.00000
     78      -6.1210      1.00000
     79      -6.0223      1.00000
     80      -5.9393      1.00000
     81      -5.4561      1.00000
     82      -5.2848      1.00000
     83      -5.2131      1.00000
     84      -5.1112      1.00000
     85      -4.9544      1.00000
     86      -4.8719      1.00000
     87      -4.8304      1.00000
     88      -4.7447      1.00000
     89      -4.6525      1.00000
     90      -4.6099      1.00000
     91      -4.5924      1.00000
     92      -4.2835      1.00000
     93      -4.1402      1.00000
     94      -4.0429      1.00000
     95      -3.9984      1.00000
     96      -3.9905      1.00000
     97      -3.9747      1.00000
     98      -3.7192      0.00000
     99      -3.6273      0.00000
    100      -3.6046      0.00000
    101      -3.5710      0.00000
    102      -3.5450      0.00000
    103      -3.4957      0.00000
    104      -3.4192      0.00000
    105      -3.2798      0.00000
    106      -3.2008      0.00000
    107      -3.1498      0.00000
    108      -3.1472      0.00000
    109      -3.0719      0.00000
    110      -3.0383      0.00000
    111      -3.0068      0.00000
    112      -2.9474      0.00000
    113      -2.9199      0.00000
    114      -2.7571      0.00000
    115      -2.6606      0.00000
    116      -2.6220      0.00000
    117      -2.5895      0.00000
    118      -2.3803      0.00000
    119      -2.3137      0.00000
    120      -2.2582      0.00000
    121      -2.2148      0.00000
    122      -2.2044      0.00000
    123      -2.1886      0.00000
    124      -1.9577      0.00000
    125      -1.8207      0.00000
    126      -1.4588      0.00000
    127      -1.0728      0.00000
    128      -0.3453      0.00000
    129      -0.1177      0.00000
    130      -0.0419      0.00000
    131      -0.0124      0.00000
    132       0.0040      0.00000
    133       0.0427      0.00000
    134       0.1066      0.00000
    135       0.1943      0.00000
    136       0.2201      0.00000
    137       0.2664      0.00000
    138       0.2992      0.00000
    139       0.3506      0.00000
    140       0.3580      0.00000
    141       0.3817      0.00000
    142       0.4055      0.00000
    143       0.4169      0.00000
    144       0.4228      0.00000
    145       0.4610      0.00000
    146       0.4765      0.00000
    147       0.5161      0.00000
    148       0.5322      0.00000
    149       0.5408      0.00000
    150       0.5576      0.00000
    151       0.5665      0.00000
    152       0.5721      0.00000
    153       0.6099      0.00000
    154       0.6495      0.00000
    155       0.6541      0.00000
    156       0.6619      0.00000
    157       0.6628      0.00000
    158       0.6864      0.00000
    159       0.7017      0.00000
    160       0.7327      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
-33.994  -0.020  -0.060  12.459   0.014   0.044   0.000   0.009
 -0.020 -33.852   0.020   0.014  12.354  -0.016  -0.000  -0.032
 -0.060   0.020 -33.908   0.044  -0.016  12.395  -0.030  -0.000
 12.459   0.014   0.044   3.701  -0.004  -0.014   0.004  -0.002
  0.014  12.354  -0.016  -0.004   3.736   0.006   0.000   0.017
  0.044  -0.016  12.395  -0.014   0.006   3.725   0.016   0.000
  0.000  -0.000  -0.030   0.004   0.000   0.016  -6.641   0.018
  0.009  -0.032  -0.000  -0.002   0.017   0.000   0.018  -6.613
  0.020   0.015   0.002  -0.010  -0.005  -0.004   0.051  -0.000
 -0.000   0.005   0.012   0.000   0.003  -0.004  -0.009  -0.049
  0.036   0.002   0.001  -0.018  -0.001   0.005   0.021   0.030
  0.000  -0.000  -0.029   0.004   0.000   0.016  -6.849   0.018
  0.009  -0.031  -0.000  -0.002   0.017   0.000   0.018  -6.822
  0.019   0.015   0.002  -0.010  -0.005  -0.004   0.051  -0.000
 -0.000   0.005   0.012   0.000   0.003  -0.004  -0.009  -0.048
  0.036   0.002   0.001  -0.018  -0.001   0.005   0.020   0.030
  0.021  -0.006   0.002  -0.012  -0.001  -0.009   0.033   0.011
  0.041  -0.012   0.005  -0.023  -0.003  -0.018   0.061   0.020
 pseudopotential strength for first ion, spin component:           2
-34.056  -0.008  -0.053  12.494   0.005   0.038  -0.006   0.005
 -0.008 -33.965  -0.015   0.005  12.429   0.013  -0.000  -0.025
 -0.053  -0.015 -33.999   0.038   0.013  12.452  -0.025  -0.000
 12.494   0.005   0.038   3.687  -0.001  -0.013   0.008   0.002
  0.005  12.429   0.013  -0.001   3.711  -0.003   0.000   0.012
  0.038   0.013  12.452  -0.013  -0.003   3.703   0.013   0.000
 -0.006  -0.000  -0.025   0.008   0.000   0.013  -6.746  -0.010
  0.005  -0.025  -0.000   0.002   0.012   0.000  -0.010  -6.691
  0.018   0.000   0.001  -0.008   0.005  -0.003   0.052  -0.014
 -0.000  -0.001   0.003   0.000   0.007   0.003  -0.006  -0.032
  0.031  -0.001   0.003  -0.014   0.001   0.005   0.014   0.001
 -0.006  -0.000  -0.025   0.008   0.000   0.013  -6.953  -0.010
  0.005  -0.024  -0.000   0.002   0.012   0.000  -0.010  -6.899
  0.018   0.000   0.001  -0.008   0.005  -0.003   0.051  -0.014
 -0.000  -0.001   0.003   0.000   0.007   0.003  -0.006  -0.031
  0.031  -0.001   0.003  -0.014   0.001   0.004   0.014   0.001
  0.016   0.003   0.005  -0.010  -0.004  -0.010   0.028   0.004
  0.031   0.006   0.011  -0.020  -0.008  -0.020   0.052   0.007
 total augmentation occupancy for first ion, spin component:           1
  1.996   0.000   0.000  -0.026   0.001  -0.003  -0.029  -0.012   0.010  -0.000   0.015   0.027   0.009  -0.011   0.000  -0.012
  0.000   1.995   0.000   0.000  -0.017   0.001   0.003  -0.008  -0.014  -0.015   0.002  -0.002   0.003   0.009   0.008  -0.002
  0.000   0.000   1.996  -0.003   0.001  -0.017  -0.006   0.002   0.012  -0.005  -0.015   0.007  -0.001  -0.010   0.003   0.005
 -0.026   0.000  -0.003   0.166   0.003   0.038   0.126  -0.073  -0.181   0.057  -0.138  -0.074   0.087   0.148  -0.049   0.072
  0.001  -0.017   0.001   0.003   0.082  -0.004   0.011  -0.074  -0.130  -0.175   0.026  -0.023   0.131   0.159   0.217  -0.023
 -0.003   0.001  -0.017   0.038  -0.004   0.093   0.030   0.020   0.023  -0.052  -0.225  -0.011  -0.030  -0.040   0.063   0.292
 -0.029   0.003  -0.006   0.126   0.011   0.030   3.257   0.622  -1.146   0.057  -0.319  -2.951  -0.437   1.430  -0.061   0.750
 -0.012  -0.008   0.002  -0.073  -0.074   0.020   0.622   2.065   0.240   0.361  -0.215  -0.441  -1.481  -0.208  -0.465   0.293
  0.010  -0.014   0.012  -0.181  -0.130   0.023  -1.146   0.240   2.639   0.239   0.250   1.430  -0.210  -2.063  -0.223  -0.568
 -0.000  -0.015  -0.005   0.057  -0.175  -0.052   0.057   0.361   0.239   2.201   0.023  -0.064  -0.463  -0.220  -1.497  -0.059
  0.015   0.002  -0.015  -0.138   0.026  -0.225  -0.319  -0.215   0.250   0.023   2.942   0.745   0.295  -0.564  -0.067  -2.656
  0.027  -0.002   0.007  -0.074  -0.023  -0.011  -2.951  -0.441   1.430  -0.064   0.745   3.928   0.298  -1.600   0.098  -0.998
  0.009   0.003  -0.001   0.087   0.131  -0.030  -0.437  -1.481  -0.210  -0.463   0.295   0.298   2.294   0.164   0.534  -0.327
 -0.011   0.009  -0.010   0.148   0.159  -0.040   1.430  -0.208  -2.063  -0.220  -0.564  -1.600   0.164   2.863   0.188   0.764
  0.000   0.008   0.003  -0.049   0.217   0.063  -0.061  -0.465  -0.223  -1.497  -0.067   0.098   0.534   0.188   2.207   0.090
 -0.012  -0.002   0.005   0.072  -0.023   0.292   0.750   0.293  -0.568  -0.059  -2.656  -0.998  -0.327   0.764   0.090   3.621
 -0.022   0.019   0.026   0.029   0.079   0.141  -0.935  -0.281   0.657  -0.071   0.379   0.613   0.155  -0.385  -0.002  -0.303
  0.011  -0.013  -0.020   0.021  -0.010  -0.005   0.123   0.066  -0.073   0.058   0.028   0.003  -0.010  -0.027  -0.024  -0.043
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000  -0.001   0.000   0.001  -0.005  -0.007  -0.004  -0.001  -0.009   0.004   0.006   0.003   0.001   0.008
  0.000  -0.001  -0.000   0.000  -0.001  -0.001   0.001   0.009  -0.021  -0.008  -0.006  -0.001  -0.008   0.019   0.007   0.005
  0.000  -0.000  -0.000   0.001  -0.001  -0.000   0.006  -0.001  -0.003  -0.016   0.004  -0.005   0.001   0.003   0.015  -0.003
 -0.001   0.000   0.001   0.003  -0.003  -0.006   0.022   0.015   0.011   0.003   0.022  -0.011  -0.006  -0.006  -0.000  -0.009
  0.000  -0.001  -0.001  -0.003   0.001  -0.003  -0.017  -0.031   0.061   0.025   0.023   0.011   0.014  -0.025  -0.009  -0.012
  0.001  -0.001  -0.000  -0.006  -0.003   0.003  -0.011   0.014   0.004   0.031  -0.020   0.004  -0.009   0.001  -0.008   0.011
 -0.005   0.001   0.006   0.022  -0.017  -0.011  -0.160  -0.370   0.022   0.017  -0.144   0.032   0.212  -0.018   0.005   0.090
 -0.007   0.009  -0.001   0.015  -0.031   0.014  -0.370   0.080  -0.102   0.129  -0.342   0.213  -0.110   0.050  -0.059   0.186
 -0.004  -0.021  -0.003   0.011   0.061   0.004   0.022  -0.102  -0.591  -0.137  -0.073  -0.036   0.063   0.270   0.043   0.041
 -0.001  -0.008  -0.016   0.003   0.025   0.031   0.017   0.129  -0.137  -0.532  -0.347  -0.017  -0.050   0.049   0.185   0.179
 -0.009  -0.006   0.004   0.022   0.023  -0.020  -0.144  -0.342  -0.073  -0.347   0.241   0.097   0.191   0.020   0.154  -0.187
  0.004  -0.001  -0.005  -0.011   0.011   0.004   0.032   0.213  -0.036  -0.017   0.097   0.037  -0.123   0.026   0.005  -0.059
  0.006  -0.008   0.001  -0.006   0.014  -0.009   0.212  -0.110   0.063  -0.050   0.191  -0.123   0.113  -0.034   0.016  -0.095
  0.003   0.019   0.003  -0.006  -0.025   0.001  -0.018   0.050   0.270   0.049   0.020   0.026  -0.034  -0.096  -0.006  -0.008
  0.001   0.007   0.015  -0.000  -0.009  -0.008   0.005  -0.059   0.043   0.185   0.154   0.005   0.016  -0.006  -0.012  -0.069
  0.008   0.005  -0.003  -0.009  -0.012   0.011   0.090   0.186   0.041   0.179  -0.187  -0.059  -0.095  -0.008  -0.069   0.145
 -0.006   0.010   0.003  -0.005   0.028  -0.007   0.081  -0.014  -0.102   0.012   0.066  -0.064  -0.026   0.122   0.093  -0.012
  0.003  -0.005  -0.001   0.002  -0.007  -0.002  -0.022   0.011   0.004  -0.040  -0.004   0.019   0.015  -0.037  -0.031  -0.008


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.359   6.180   6.018  12.557
    2        0.364   6.122   6.101  12.587
    3        0.383   6.138   6.083  12.604
    4        0.365   6.186   6.018  12.569
    5        0.377   6.131   6.095  12.603
    6        0.356   6.124   6.083  12.563
    7        0.346   6.117   6.062  12.526
    8        0.371   6.123   6.083  12.576
    9        0.356   6.169   6.048  12.573
   10        0.487   6.451   6.009  12.946
   11        0.347   6.162   6.042  12.552
   12        0.366   6.126   6.089  12.581
   13        0.380   6.136   6.083  12.600
   14        0.844   1.810   0.000   2.654
   15        0.864   1.683   0.000   2.547
   16        1.574   3.544   0.000   5.118
   17        1.575   3.545   0.000   5.120
   18        0.641   0.045   0.000   0.685
   19        0.631   0.044   0.000   0.675
   20        0.634   0.044   0.000   0.678
   21        0.514   0.015   0.000   0.529
--------------------------------------------------
tot         12.133  90.894  78.813 181.841
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.005   0.004  -0.317  -0.318
    2       -0.010  -0.001  -0.672  -0.682
    3        0.018   0.034   1.038   1.090
    4       -0.004   0.006  -0.309  -0.306
    5        0.019   0.023   1.024   1.066
    6        0.013   0.030   1.127   1.170
    7        0.018   0.032   1.550   1.600
    8        0.020   0.022   1.090   1.132
    9        0.013   0.026   1.283   1.322
   10       -0.009  -0.016  -0.151  -0.175
   11        0.013   0.026   1.333   1.372
   12        0.011   0.030   0.973   1.014
   13        0.019   0.033   1.037   1.088
   14       -0.000  -0.001   0.000  -0.001
   15        0.002   0.024   0.000   0.026
   16       -0.001  -0.015   0.000  -0.015
   17       -0.001  -0.016   0.000  -0.017
   18       -0.000  -0.000   0.000  -0.000
   19        0.001  -0.000   0.000   0.001
   20        0.001  -0.000   0.000   0.001
   21       -0.013   0.003   0.000  -0.011
--------------------------------------------------
tot          0.106   0.244   9.005   9.356
 
    CHARGE:  cpu time    0.5281: real time    0.5294
    FORLOC:  cpu time    0.0686: real time    0.0687
    FORNL :  cpu time    2.2531: real time    2.2586
    STRESS:  cpu time    4.8029: real time    4.8147
    FORCOR:  cpu time    1.0401: real time    1.0427
    FORHAR:  cpu time    0.1738: real time    0.1742
    MIXING:  cpu time    0.0997: real time    0.0999
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    15.56231    15.56231    15.56231
  Ewald   17683.00961 21542.00625 14193.22978  3664.35417   589.19188  1097.21428
  Hartree 25048.21037 28536.42543 21914.69636  3306.22173   605.47008   909.67159
  E(xc)   -1025.81810 -1025.00941 -1026.88753     0.71546    -0.27027     0.75108
  Local  -45541.96430-52886.44789-38936.11952 -6966.86585 -1204.64235 -1993.95449
  n-local  -434.20523  -431.21886  -432.16065     4.76179     2.61956    -4.39363
  augment  1023.66713  1021.35615  1026.31817    -4.59436    -0.06476     1.12801
  Kinetic  3230.80358  3227.48561  3246.05379    -4.23686     7.67295   -10.94158
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.73462     0.15959     0.69272     0.35607    -0.02290    -0.52475
  in kB      -0.05221     0.01134     0.04923     0.02531    -0.00163    -0.03729
  external pressure =        0.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :    22543.50
      direct lattice vectors                 reciprocal lattice vectors
    28.000000000  0.000000000  0.000000000     0.035714286  0.000000000  0.000000000
     0.000000000 28.250000000  0.000000000     0.000000000  0.035398230  0.000000000
     0.000000000  0.000000000 28.500000000     0.000000000  0.000000000  0.035087719

  length of vectors
    28.000000000 28.250000000 28.500000000     0.035714286  0.035398230  0.035087719


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.165E+04 0.572E+03 0.976E+03   -.165E+04 -.569E+03 -.973E+03   -.621E+01 -.271E+01 -.285E+01   -.288E-03 -.556E-03 0.417E-03
   0.163E+04 0.471E+03 -.156E+04   -.163E+04 -.467E+03 0.156E+04   -.684E+01 -.471E+01 0.490E+01   0.285E-03 0.990E-03 0.210E-03
   -.746E+03 0.675E+03 -.215E+04   0.744E+03 -.672E+03 0.214E+04   0.219E+01 -.261E+01 0.870E+01   -.817E-03 0.173E-03 0.222E-03
   -.159E+03 0.192E+04 -.506E+03   0.160E+03 -.192E+04 0.504E+03   -.583E+00 -.703E+01 0.181E+01   -.325E-03 -.226E-03 -.424E-03
   -.210E+04 0.111E+04 -.785E+02   0.209E+04 -.110E+04 0.788E+02   0.854E+01 -.458E+01 -.651E+00   -.259E-03 -.488E-03 -.148E-03
   -.592E+03 0.122E+04 0.187E+04   0.590E+03 -.122E+04 -.186E+04   0.158E+01 -.591E+01 -.720E+01   0.319E-04 -.892E-03 0.217E-03
   -.171E+04 -.708E+03 0.146E+04   0.170E+04 0.705E+03 -.145E+04   0.698E+01 0.331E+01 -.563E+01   0.672E-03 -.606E-03 -.997E-03
   0.611E+03 -.916E+03 0.210E+04   -.609E+03 0.913E+03 -.209E+04   -.198E+01 0.337E+01 -.907E+01   -.501E-03 -.746E-04 0.416E-03
   -.185E+04 -.104E+04 -.976E+03   0.185E+04 0.104E+04 0.972E+03   0.672E+01 0.137E+01 0.398E+01   -.385E-04 -.520E-03 0.589E-03
   -.105E+03 -.162E+03 0.218E+02   0.105E+03 0.162E+03 -.219E+02   0.144E+00 0.136E+00 0.161E+00   -.102E-02 -.677E-03 0.549E-03
   -.172E+03 -.230E+04 0.384E+03   0.174E+03 0.229E+04 -.381E+03   -.144E+01 0.759E+01 -.269E+01   -.101E-02 0.189E-03 0.250E-03
   0.392E+03 -.144E+04 -.185E+04   -.391E+03 0.143E+04 0.185E+04   -.112E+01 0.629E+01 0.722E+01   -.159E-02 -.441E-03 0.959E-03
   0.194E+04 -.137E+04 0.539E+02   -.193E+04 0.136E+04 -.541E+02   -.787E+01 0.530E+01 0.375E-01   -.444E-03 0.610E-04 0.820E-03
   0.222E+03 0.343E+03 0.368E+02   -.223E+03 -.344E+03 -.375E+02   0.123E+01 0.119E+01 0.684E+00   -.334E-04 -.415E-04 -.339E-04
   0.258E+03 0.416E+03 0.567E+02   -.262E+03 -.421E+03 -.572E+02   0.342E+01 0.528E+01 0.481E+00   -.859E-05 0.107E-04 -.388E-04
   0.357E+02 0.776E+03 -.155E+03   -.385E+01 -.791E+03 0.177E+03   -.319E+02 0.149E+02 -.224E+02   0.233E-03 0.168E-03 0.143E-04
   0.639E+03 0.338E+03 0.328E+03   -.663E+03 -.312E+03 -.350E+03   0.242E+02 -.260E+02 0.223E+02   0.851E-04 0.300E-03 -.554E-04
   0.947E+02 0.534E+02 0.499E+02   -.992E+02 -.527E+02 -.534E+02   0.447E+01 -.725E+00 0.346E+01   -.452E-05 -.224E-05 -.100E-04
   0.649E+02 0.784E+02 -.604E+02   -.667E+02 -.798E+02 0.654E+02   0.181E+01 0.136E+01 -.505E+01   -.226E-05 -.487E-05 -.216E-06
   -.157E+01 0.115E+03 0.315E+02   0.471E+01 -.119E+03 -.332E+02   -.313E+01 0.428E+01 0.175E+01   0.324E-05 -.859E-05 -.794E-05
   -.106E+03 -.161E+03 -.206E+02   0.107E+03 0.163E+03 0.207E+02   -.883E+00 -.125E+01 -.846E-01   0.327E-04 0.731E-04 0.996E-05
 -----------------------------------------------------------------------------------------------
   0.593E+00 0.110E+01 0.782E-01   -.682E-12 0.114E-12 -.117E-11   -.589E+00 -.110E+01 -.834E-01   -.499E-02 -.257E-02 0.296E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     11.93222     12.88226     12.92688         0.058288      0.067340      0.046050
     12.12268     13.33862     15.57627         0.385791     -0.256871      0.066413
     14.67156     13.07901     16.20894        -0.314380      0.149595      0.395042
     13.83867     11.49698     14.45622        -0.346110     -0.133470     -0.096374
     16.04517     12.61238     14.13204         0.124772     -0.034670     -0.315237
     14.40996     12.48904     12.05143         0.107634      0.068500      0.026723
     15.77849     14.68194     12.42041        -0.123979      0.107711     -0.009747
     13.15546     14.77403     11.76544         0.005860     -0.036799      0.033990
     15.90407     15.14989     15.04173         0.152906      0.118252     -0.082142
     13.95265     13.98445     13.98363         0.087876     -0.222284      0.078033
     14.19563     16.46278     13.65855         0.077729     -0.139265     -0.069111
     13.46722     15.43038     15.98029        -0.151858      0.136097      0.147305
     11.79673     15.22961     13.93969        -0.080081      0.165945     -0.159968
     10.64405      8.70483     13.35718         0.000813      0.009683     -0.008619
     11.47121      9.95890     13.43953         0.101869     -0.071754      0.050793
     12.57267      9.89882     14.09896        -0.066624      0.033206     -0.040932
     11.03129     11.01787     12.87051        -0.028226      0.055900     -0.017183
      9.78662      8.84573     12.69207         0.004688     -0.004898     -0.004698
     10.28731      8.44483     14.36451        -0.002135     -0.001417     -0.002170
     11.26460      7.86874     13.00941         0.006156     -0.001016     -0.005040
     15.81442     16.88064     14.43017        -0.000989     -0.009786     -0.033129
 -----------------------------------------------------------------------------------
    total drift:                               -0.000341     -0.000749     -0.002277


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -136.05054957 eV

  energy  without entropy=     -136.05054957  energy(sigma->0) =     -136.05054957
 


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


    POTLOK:  cpu time    1.0661: real time    1.0687


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


 writing wavefunctions
     LOOP+:  cpu time  785.4342: real time  787.6033
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.359   6.180   6.018  12.557
    2        0.364   6.122   6.101  12.587
    3        0.383   6.138   6.083  12.604
    4        0.365   6.186   6.018  12.569
    5        0.377   6.131   6.095  12.603
    6        0.356   6.124   6.083  12.563
    7        0.346   6.117   6.062  12.526
    8        0.371   6.123   6.083  12.576
    9        0.356   6.169   6.048  12.573
   10        0.487   6.451   6.009  12.946
   11        0.347   6.162   6.042  12.552
   12        0.366   6.126   6.089  12.581
   13        0.380   6.136   6.083  12.600
   14        0.844   1.810   0.000   2.654
   15        0.864   1.683   0.000   2.547
   16        1.574   3.544   0.000   5.118
   17        1.575   3.545   0.000   5.120
   18        0.641   0.045   0.000   0.685
   19        0.631   0.044   0.000   0.675
   20        0.634   0.044   0.000   0.678
   21        0.514   0.015   0.000   0.529
--------------------------------------------------
tot         12.133  90.894  78.813 181.841
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.005   0.004  -0.317  -0.318
    2       -0.010  -0.001  -0.672  -0.682
    3        0.018   0.034   1.038   1.090
    4       -0.004   0.006  -0.309  -0.306
    5        0.019   0.023   1.024   1.066
    6        0.013   0.030   1.127   1.170
    7        0.018   0.032   1.550   1.600
    8        0.020   0.022   1.090   1.132
    9        0.013   0.026   1.283   1.322
   10       -0.009  -0.016  -0.151  -0.175
   11        0.013   0.026   1.333   1.372
   12        0.011   0.030   0.973   1.014
   13        0.019   0.033   1.037   1.088
   14       -0.000  -0.001   0.000  -0.001
   15        0.002   0.024   0.000   0.026
   16       -0.001  -0.015   0.000  -0.015
   17       -0.001  -0.016   0.000  -0.017
   18       -0.000  -0.000   0.000  -0.000
   19        0.001  -0.000   0.000   0.001
   20        0.001  -0.000   0.000   0.001
   21       -0.013   0.003   0.000  -0.011
--------------------------------------------------
tot          0.106   0.244   9.005   9.356
 

 total amount of memory used by VASP MPI-rank0   141124. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       7255. kBytes
   fftplans  :      21817. kBytes
   grid      :      61608. kBytes
   one-center:         31. kBytes
   wavefun   :      20413. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      810.617
                            User time (sec):      805.697
                          System time (sec):        4.920
                         Elapsed time (sec):      814.583
  
                   Maximum memory used (kb):      320520.
                   Average memory used (kb):           0.
  
                          Minor page faults:        75044
                          Major page faults:            9
                 Voluntary context switches:         7703
