 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Sep 27 2026 19:37:56) complex          
  
 executed on             LinuxIFC date 2026.10.27  20:47:47
 running on    8 total cores
 distrk:  each k-point on    8 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    8 groups


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


 INCAR:
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE Cu 22Jun2005                  
 POTCAR:    PAW_PBE O 08Apr2002                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           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 C 08Apr2002                   
   SHA256 =  253f7b50bb8d59471dbedb8285d89021f4a42ed1a2c5d38a03a736e69125dd95 C/
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   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 Cu 22Jun2005                  
   SHA256 =  0e71e558f37a4e8407882b4609ceaae59938afaad9ced71dfe8490308a0ab630 Cu
   COPYR  = (c) Copyright 22Jun2005 Georg Kresse                                
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   VRHFIN =Cu: d10 p1                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1390.9808 eV,  102.2342 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cu 22Jun2005                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   63.546; ZVAL   =   11.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  295.446; ENMIN  =  221.585 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  586.980                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.344    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.302    radius for radial grids                                 
   RDEPT  =    1.771    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8850.2468   2.0000                                         
     2  0  0.50     -1062.3498   2.0000                                         
     2  1  1.50      -916.8226   6.0000                                         
     3  0  0.50      -114.6929   2.0000                                         
     3  1  1.50       -72.1325   6.0000                                         
     3  2  2.50        -5.0394  10.0000                                         
     4  0  0.50        -4.6097   1.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -5.0393973     23  2.200                                             
     2     10.8846608     23  2.200                                             
     0     -4.6097109     23  2.200                                             
     0      8.2520465     23  2.200                                             
     1     -2.7211652     23  2.200                                             
     1     21.7055443     23  2.200                                             
     3      2.7211652     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   SHA256 =  818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0066 (will be added to EATOM!!)
  PAW_PBE Cu 22Jun2005                  :
 energy of atom  2       EATOM=-1390.9808
 kinetic energy error for atom=    0.0036 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  3       EATOM= -432.3788
 kinetic energy error for atom=    0.0194 (will be added to EATOM!!)
 
 
 POSCAR: C  Cu O                                 
  positions in direct lattice
  No initial velocities read in
 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  0.167  0.167  0.663-  14 1.15  10 2.37  12 2.37  11 2.37
   2  0.167  0.167  0.413-   4 2.57   4 2.57   5 2.57   5 2.57   3 2.57   3 2.57   9 2.57   6 2.57
                             7 2.57
   3  0.667  0.167  0.413-   5 2.57   4 2.57   5 2.57   4 2.57   2 2.57   2 2.57   8 2.57   7 2.57
                             6 2.57
   4  0.167  0.667  0.413-   2 2.57   2 2.57   3 2.57   3 2.57   5 2.57   5 2.57   7 2.57   8 2.57
                             9 2.57
   5  0.667  0.667  0.413-   3 2.57   2 2.57   3 2.57   2 2.57   4 2.57   4 2.57   6 2.57   9 2.57
                             8 2.57
   6  0.833  0.333  0.500-   8 2.57   8 2.57   9 2.57   9 2.57   7 2.57   7 2.57   5 2.57   2 2.57
                            12 2.57  10 2.57  13 2.57   3 2.57
   7  0.333  0.333  0.500-   9 2.57   8 2.57   9 2.57   8 2.57   6 2.57   6 2.57   4 2.57   3 2.57
                            13 2.57  11 2.57  12 2.57   2 2.57
   8  0.833  0.833  0.500-   6 2.57   6 2.57   7 2.57   7 2.57   9 2.57   9 2.57   3 2.57   4 2.57
                            10 2.57  12 2.57  11 2.57   5 2.57
   9  0.333  0.833  0.500-   7 2.57   6 2.57   7 2.57   6 2.57   8 2.57   8 2.57   2 2.57   5 2.57
                            11 2.57  13 2.57  10 2.57   4 2.57
  10  0.000  0.000  0.587-   1 2.37  12 2.57  12 2.57  13 2.57  13 2.57  11 2.57  11 2.57   8 2.57
                             6 2.57   9 2.57
  11  0.500  0.000  0.587-   1 2.37  13 2.57  12 2.57  13 2.57  12 2.57  10 2.57  10 2.57   9 2.57
                             7 2.57   8 2.57
  12  0.000  0.500  0.587-   1 2.37  10 2.57  10 2.57  11 2.57  11 2.57  13 2.57  13 2.57   6 2.57
                             8 2.57   7 2.57
  13  0.500  0.500  0.587-  11 2.57  10 2.57  11 2.57  10 2.57  12 2.57  12 2.57   7 2.57   9 2.57
                             6 2.57
  14  0.167  0.167  0.711-   1 1.15
 

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

 
 
 KPOINTS: Gamma                                   

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     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      5 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333 -0.000000  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.333333  0.333333  0.000000      2.000000
 -0.333333  0.333333  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.064932 -0.037488  0.000000      2.000000
  0.000000  0.074977  0.000000      2.000000
  0.064932  0.037488  0.000000      2.000000
 -0.064932  0.112465  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      5   k-points in BZ     NKDIM =      5   number of bands    NBANDS=     88
   number of dos      NEDOS =    301   number of ions     NIONS =     14
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 307200
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  16314
   dimension x,y,z NGX =    40 NGY =   40 NGZ =  192
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=  384
   support grid    NGXF=    80 NGYF=   80 NGZF=  384
   ions per type =               1  12   1
   NGX,Y,Z   is equivalent  to a cutoff of  12.95, 12.95, 13.19 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.91, 25.91, 26.39 a.u.

 SYSTEM =  CO on Cu fcc PBE seed no dipole         
 POSCAR =  C  Cu O                                 

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

 Electronic Relaxation 1
   ENCUT  =  550.0 eV  40.42 Ry    6.36 a.u.   9.82  9.82 46.26*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL= -8     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   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  = 0.5000    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=  -0.602E-27a.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 =  12.01 63.55 16.00
  Ionic Valenz
   ZVAL   =   4.00 11.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     142.0000    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 =     1;   SIGMA  =   0.20  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     =   0.10;   BMIX     =  0.00
     AMIX_MAG =   0.40;   BMIX_MAG =  0.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.28E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      39.44       266.14
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.041098  1.967390 14.747156  1.083885
  Thomas-Fermi vector in A             =   2.175704
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    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     =    PE    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
 non-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 =  0.1000 and BMIX =      0.0001
 Hartree-type preconditioning will be used
 using additional bands           17
 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)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      550.00
  volume of cell :      552.13
      direct lattice vectors                 reciprocal lattice vectors
     5.133595231  0.000000000  0.000000000     0.194795257 -0.112465094  0.000000000
     2.566797616  4.445823883  0.000000000     0.000000000  0.224930188  0.000000000
     0.000000000  0.000000000 24.191562954     0.000000000  0.000000000  0.041336726

  length of vectors
     5.133595231  5.133595231 24.191562954     0.224930188  0.224930188  0.041336726


 
 k-points in units of 2pi/SCALE and weight: Gamma                                   
   0.00000000  0.00000000  0.00000000       0.111
   0.06493175 -0.03748836  0.00000000       0.222
   0.00000000  0.07497673  0.00000000       0.222
   0.06493175  0.03748836  0.00000000       0.222
  -0.06493175  0.11246509  0.00000000       0.222
 
 k-points in reciprocal lattice and weights: Gamma                                   
   0.00000000  0.00000000  0.00000000       0.111
   0.33333333 -0.00000000  0.00000000       0.222
   0.00000000  0.33333333  0.00000000       0.222
   0.33333333  0.33333333  0.00000000       0.222
  -0.33333333  0.33333333  0.00000000       0.222
 
 position of ions in fractional coordinates (direct lattice) 
   0.16666667  0.16666667  0.66310569
   0.16666667  0.16666667  0.41336726
   0.66666667  0.16666667  0.41336726
   0.16666667  0.66666667  0.41336726
   0.66666667  0.66666667  0.41336726
   0.83333333  0.33333333  0.50000000
   0.33333333  0.33333333  0.50000000
   0.83333333  0.83333333  0.50000000
   0.33333333  0.83333333  0.50000000
   0.00000000  0.00000000  0.58663274
   0.50000000  0.00000000  0.58663274
   0.00000000  0.50000000  0.58663274
   0.50000000  0.50000000  0.58663274
   0.16666667  0.16666667  0.71064292
 
 position of ions in cartesian coordinates  (Angst):
   1.28339881  0.74097065 16.04156295
   1.28339881  0.74097065 10.00000000
   3.85019642  0.74097065 10.00000000
   2.56679762  2.96388259 10.00000000
   5.13359523  2.96388259 10.00000000
   5.13359523  1.48194129 12.09578148
   2.56679762  1.48194129 12.09578148
   6.41699404  3.70485324 12.09578148
   3.85019642  3.70485324 12.09578148
   0.00000000  0.00000000 14.19156295
   2.56679762  0.00000000 14.19156295
   1.28339881  2.22291194 14.19156295
   3.85019642  2.22291194 14.19156295
   1.28339881  0.74097065 17.19156295
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   16077
 k-point  2 :   0.3333-0.0000 0.0000  plane waves:   16187
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:   16187
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:   16187
 k-point  5 :  -0.3333 0.3333 0.0000  plane waves:   16146

 maximum and minimum number of plane-waves per node :     16187    16077

 maximum number of plane-waves:     16187
 maximum index in each direction: 
   IXMAX=   10   IYMAX=    9   IZMAX=   46
   IXMIN=  -10   IYMIN=  -10   IZMIN=  -46


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


 total amount of memory used by VASP MPI-rank0   126908. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      38601. kBytes
   fftplans  :      11586. kBytes
   grid      :      32051. kBytes
   one-center:        217. kBytes
   wavefun   :      14453. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ = 93
  (NGX  = 80   NGY  = 80   NGZ  =384)
  gives a total of  33573 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     142.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1977 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.216
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x 7

    FEWALD:  cpu time    0.0016: real time    0.0016


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


    POTLOK:  cpu time    0.2545: real time    0.2546
    SETDIJ:  cpu time    0.3314: real time    0.3314
     EDDAV:  cpu time    4.9022: real time    4.9095
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    5.4887: real time    5.4962

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.1357842E+04  (-0.6062085E+04)
 number of electron     142.0000000 magnetization 
 augmentation part      142.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68749.65866993
  -Hartree energ DENC   =    -85071.23754067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       585.44504361
  PAW double counting   =     15193.55144181   -16466.02120526
  entropy T*S    EENTRO =         0.00025631
  eigenvalues    EBANDS =       878.78456796
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1357.84228439 eV

  energy without entropy =     1357.84202808  energy(sigma->0) =     1357.84219896


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




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


     EDDAV:  cpu time    5.3422: real time    5.3488
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    5.3428: real time    5.3494

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1212129E+04  (-0.1162069E+04)
 number of electron     142.0000000 magnetization 
 augmentation part      142.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68749.65866993
  -Hartree energ DENC   =    -85071.23754067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       585.44504361
  PAW double counting   =     15193.55144181   -16466.02120526
  entropy T*S    EENTRO =        -0.00156302
  eigenvalues    EBANDS =      -333.34269017
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       145.71320693 eV

  energy without entropy =      145.71476995  energy(sigma->0) =      145.71372793


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




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


     EDDAV:  cpu time    6.7347: real time    6.7445
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    6.7352: real time    6.7451

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.1871285E+03  (-0.1735399E+03)
 number of electron     142.0000000 magnetization 
 augmentation part      142.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68749.65866993
  -Hartree energ DENC   =    -85071.23754067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       585.44504361
  PAW double counting   =     15193.55144181   -16466.02120526
  entropy T*S    EENTRO =        -0.04044004
  eigenvalues    EBANDS =      -520.43229182
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.41527175 eV

  energy without entropy =      -41.37483171  energy(sigma->0) =      -41.40179173


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




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


     EDDAV:  cpu time    7.1642: real time    7.1731
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    7.1648: real time    7.1736

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.2484624E+02  (-0.2340873E+02)
 number of electron     142.0000000 magnetization 
 augmentation part      142.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68749.65866993
  -Hartree energ DENC   =    -85071.23754067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       585.44504361
  PAW double counting   =     15193.55144181   -16466.02120526
  entropy T*S    EENTRO =        -0.01051896
  eigenvalues    EBANDS =      -545.30845014
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.26150898 eV

  energy without entropy =      -66.25099002  energy(sigma->0) =      -66.25800266


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




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


     EDDAV:  cpu time    7.1186: real time    7.1272
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    7.1192: real time    7.1277

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.1005210E+01  (-0.9628180E+00)
 number of electron     142.0000000 magnetization 
 augmentation part      142.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68749.65866993
  -Hartree energ DENC   =    -85071.23754067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       585.44504361
  PAW double counting   =     15193.55144181   -16466.02120526
  entropy T*S    EENTRO =         0.00267117
  eigenvalues    EBANDS =      -546.32684991
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -67.26671862 eV

  energy without entropy =      -67.26938979  energy(sigma->0) =      -67.26760901


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




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


     EDDAV:  cpu time    6.7070: real time    6.7157
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    6.7075: real time    6.7162

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1861439E-01  (-0.1859639E-01)
 number of electron     142.0000000 magnetization 
 augmentation part      142.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68749.65866993
  -Hartree energ DENC   =    -85071.23754067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       585.44504361
  PAW double counting   =     15193.55144181   -16466.02120526
  entropy T*S    EENTRO =         0.00288034
  eigenvalues    EBANDS =      -546.34567346
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -67.28533301 eV

  energy without entropy =      -67.28821335  energy(sigma->0) =      -67.28629312


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




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


     EDDAV:  cpu time    6.6832: real time    6.6929
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    6.6837: real time    6.6934

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.4820539E-03  (-0.4820305E-03)
 number of electron     142.0000000 magnetization 
 augmentation part      142.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68749.65866993
  -Hartree energ DENC   =    -85071.23754067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       585.44504361
  PAW double counting   =     15193.55144181   -16466.02120526
  entropy T*S    EENTRO =         0.00288947
  eigenvalues    EBANDS =      -546.34616465
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -67.28581506 eV

  energy without entropy =      -67.28870453  energy(sigma->0) =      -67.28677822


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




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


     EDDAV:  cpu time    5.7321: real time    5.7441
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.3693: real time    0.3703
    MIXING:  cpu time    0.0080: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    6.1099: real time    6.1229

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1585577E-04  (-0.1585540E-04)
 number of electron     142.0000010 magnetization 
 augmentation part       78.2826532 magnetization 

 Broyden mixing:
  rms(total) = 0.29237E+01    rms(broyden)= 0.29235E+01
  rms(prec ) = 0.31048E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68749.65866993
  -Hartree energ DENC   =    -85071.23754067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       585.44504361
  PAW double counting   =     15193.55144181   -16466.02120526
  entropy T*S    EENTRO =         0.00288992
  eigenvalues    EBANDS =      -546.34618096
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -67.28583092 eV

  energy without entropy =      -67.28872084  energy(sigma->0) =      -67.28679423


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




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


    POTLOK:  cpu time    0.1870: real time    0.1870
    SETDIJ:  cpu time    0.3291: real time    0.3291
     EDDAV:  cpu time    5.4339: real time    5.4452
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.4021: real time    0.4022
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    6.3598: real time    6.3713

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.7600342E+01  (-0.1498360E+01)
 number of electron     142.0000011 magnetization 
 augmentation part       82.0234925 magnetization 

 Broyden mixing:
  rms(total) = 0.15221E+01    rms(broyden)= 0.15219E+01
  rms(prec ) = 0.17207E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5388
  1.5388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68749.65866993
  -Hartree energ DENC   =    -84883.97490387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       580.90424575
  PAW double counting   =     15233.57147118   -16487.07335475
  entropy T*S    EENTRO =        -0.05007780
  eigenvalues    EBANDS =      -740.38259017
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -59.68548903 eV

  energy without entropy =      -59.63541123  energy(sigma->0) =      -59.66879643


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




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


    POTLOK:  cpu time    0.1938: real time    0.1939
    SETDIJ:  cpu time    0.3300: real time    0.3310
     EDDAV:  cpu time    5.8888: real time    5.8983
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.3229: real time    0.3230
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    6.7431: real time    6.7537

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.2342760E+01  (-0.1777570E+01)
 number of electron     142.0000009 magnetization 
 augmentation part       82.0510625 magnetization 

 Broyden mixing:
  rms(total) = 0.18750E+01    rms(broyden)= 0.18748E+01
  rms(prec ) = 0.24642E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1925
  2.0585  0.3265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68749.65866993
  -Hartree energ DENC   =    -84894.51830757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       578.16348143
  PAW double counting   =     15354.71261188   -16601.56507683
  entropy T*S    EENTRO =         0.01018458
  eigenvalues    EBANDS =      -736.15086312
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -62.02824900 eV

  energy without entropy =      -62.03843358  energy(sigma->0) =      -62.03164386


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




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


    POTLOK:  cpu time    0.1785: real time    0.1786
    SETDIJ:  cpu time    0.3294: real time    0.3295
     EDDAV:  cpu time    5.5570: real time    5.5659
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2991: real time    0.2992
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    6.3719: real time    6.3809

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) : 0.5743526E+01  (-0.1119467E+01)
 number of electron     142.0000010 magnetization 
 augmentation part       84.7730191 magnetization 

 Broyden mixing:
  rms(total) = 0.70182E+00    rms(broyden)= 0.70146E+00
  rms(prec ) = 0.75175E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9843
  2.1005  0.4262  0.4262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68749.65866993
  -Hartree energ DENC   =    -84879.04565191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       576.05581634
  PAW double counting   =     15443.05775873   -16684.95529349
  entropy T*S    EENTRO =        -0.00244535
  eigenvalues    EBANDS =      -748.71462801
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -56.28472306 eV

  energy without entropy =      -56.28227771  energy(sigma->0) =      -56.28390794


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




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


    POTLOK:  cpu time    0.1745: real time    0.1746
    SETDIJ:  cpu time    0.3280: real time    0.3291
     EDDAV:  cpu time    5.4898: real time    5.4921
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.3575: real time    0.3575
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    6.3573: real time    6.3607

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.3827088E-01  (-0.4758671E+00)
 number of electron     142.0000010 magnetization 
 augmentation part       85.3463846 magnetization 

 Broyden mixing:
  rms(total) = 0.43133E+00    rms(broyden)= 0.43130E+00
  rms(prec ) = 0.45521E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1484
  1.7811  1.7811  0.6654  0.3659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68749.65866993
  -Hartree energ DENC   =    -84883.79941456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       575.81025987
  PAW double counting   =     15511.49686883   -16755.95060105
  entropy T*S    EENTRO =        -0.01736918
  eigenvalues    EBANDS =      -741.10591672
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -56.24645218 eV

  energy without entropy =      -56.22908300  energy(sigma->0) =      -56.24066245


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




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


    POTLOK:  cpu time    0.1801: real time    0.1812
    SETDIJ:  cpu time    0.3281: real time    0.3311
     EDDAV:  cpu time    6.8833: real time    6.8937
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2909: real time    0.2910
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    7.6900: real time    7.7045

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.2544902E+00  (-0.5847380E-01)
 number of electron     142.0000010 magnetization 
 augmentation part       84.9712138 magnetization 

 Broyden mixing:
  rms(total) = 0.34636E+00    rms(broyden)= 0.34635E+00
  rms(prec ) = 0.35961E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1240
  6.8427  1.3561  1.3561  0.7021  0.3632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68749.65866993
  -Hartree energ DENC   =    -84920.44008360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       576.21743670
  PAW double counting   =     15643.84981559   -16898.64645807
  entropy T*S    EENTRO =        -0.03069485
  eigenvalues    EBANDS =      -694.26169837
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.99196197 eV

  energy without entropy =      -55.96126711  energy(sigma->0) =      -55.98173035


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




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


    POTLOK:  cpu time    0.1727: real time    0.1728
    SETDIJ:  cpu time    0.3294: real time    0.3294
     EDDAV:  cpu time    6.0396: real time    6.0494
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.3794: real time    0.3804
    MIXING:  cpu time    0.0100: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time    6.9316: real time    6.9424

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.4052793E-01  (-0.9030289E-01)
 number of electron     142.0000010 magnetization 
 augmentation part       85.0427727 magnetization 

 Broyden mixing:
  rms(total) = 0.22813E+00    rms(broyden)= 0.22812E+00
  rms(prec ) = 0.26838E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0897
  7.5423  1.5383  1.5383  0.3630  0.9006  0.6554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68749.65866993
  -Hartree energ DENC   =    -84948.21559327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       574.96494911
  PAW double counting   =     16070.01278441   -17344.57551253
  entropy T*S    EENTRO =        -0.02032553
  eigenvalues    EBANDS =      -645.43745687
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.95143404 eV

  energy without entropy =      -55.93110851  energy(sigma->0) =      -55.94465886


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




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


    POTLOK:  cpu time    0.1943: real time    0.1944
    SETDIJ:  cpu time    0.3327: real time    0.3327
     EDDAV:  cpu time    5.5440: real time    5.5517
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.3442: real time    0.3443
    MIXING:  cpu time    0.0082: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    6.4239: real time    6.4318

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.6242162E-01  (-0.3302203E-01)
 number of electron     142.0000010 magnetization 
 augmentation part       85.3269958 magnetization 

 Broyden mixing:
  rms(total) = 0.19996E+00    rms(broyden)= 0.19994E+00
  rms(prec ) = 0.21438E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1102
  8.6333  1.6889  1.6889  1.0721  0.3624  0.6630  0.6630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68749.65866993
  -Hartree energ DENC   =    -84925.56081775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       574.50011519
  PAW double counting   =     16165.84898982   -17443.88420145
  entropy T*S    EENTRO =        -0.04022611
  eigenvalues    EBANDS =      -664.07259274
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.88901241 eV

  energy without entropy =      -55.84878630  energy(sigma->0) =      -55.87560371


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




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


    POTLOK:  cpu time    0.1797: real time    0.1798
    SETDIJ:  cpu time    0.3286: real time    0.3286
     EDDAV:  cpu time    5.1313: real time    5.1405
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.3672: real time    0.3682
    MIXING:  cpu time    0.0083: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    6.0156: real time    6.0259

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) : 0.3598069E-01  (-0.1858354E-01)
 number of electron     142.0000010 magnetization 
 augmentation part       85.3511921 magnetization 

 Broyden mixing:
  rms(total) = 0.15642E+00    rms(broyden)= 0.15641E+00
  rms(prec ) = 0.16393E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1792
  9.0594  2.8870  1.4252  1.4252  0.3625  0.7743  0.7499  0.7499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68749.65866993
  -Hartree energ DENC   =    -84915.55828515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       574.28997247
  PAW double counting   =     16308.40431752   -17594.06121958
  entropy T*S    EENTRO =        -0.03246544
  eigenvalues    EBANDS =      -666.21507218
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.85303173 eV

  energy without entropy =      -55.82056629  energy(sigma->0) =      -55.84220991


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




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


    POTLOK:  cpu time    0.1873: real time    0.1874
    SETDIJ:  cpu time    0.3301: real time    0.3301
     EDDAV:  cpu time    5.0937: real time    5.0972
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.4317: real time    0.4318
    MIXING:  cpu time    0.0085: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    6.0518: real time    6.0554

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) : 0.3496950E-01  (-0.3380745E-01)
 number of electron     142.0000010 magnetization 
 augmentation part       84.8700537 magnetization 

 Broyden mixing:
  rms(total) = 0.69241E-01    rms(broyden)= 0.69228E-01
  rms(prec ) = 0.75127E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1041
  9.2431  2.8003  1.6041  1.6041  0.3625  0.9593  0.9593  0.7019  0.7019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68749.65866993
  -Hartree energ DENC   =    -84921.42464674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       574.85397614
  PAW double counting   =     16367.28241422   -17659.84194162
  entropy T*S    EENTRO =        -0.02961244
  eigenvalues    EBANDS =      -653.97797241
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.81806223 eV

  energy without entropy =      -55.78844979  energy(sigma->0) =      -55.80819141


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




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


    POTLOK:  cpu time    0.1907: real time    0.1907
    SETDIJ:  cpu time    0.3259: real time    0.3289
     EDDAV:  cpu time    5.5460: real time    5.5525
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2861: real time    0.2871
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    6.3567: real time    6.3673

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.1307310E-02  (-0.2118206E-02)
 number of electron     142.0000010 magnetization 
 augmentation part       84.8456453 magnetization 

 Broyden mixing:
  rms(total) = 0.64917E-01    rms(broyden)= 0.64913E-01
  rms(prec ) = 0.69562E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2043
  9.4709  3.5855  2.6364  1.3727  1.3727  0.3625  1.0236  0.7701  0.7244  0.7244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68749.65866993
  -Hartree energ DENC   =    -84923.81594834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       574.78164251
  PAW double counting   =     16385.62824780   -17678.93698458
  entropy T*S    EENTRO =        -0.02873555
  eigenvalues    EBANDS =      -650.76469739
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.81675492 eV

  energy without entropy =      -55.78801937  energy(sigma->0) =      -55.80717640


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




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


    POTLOK:  cpu time    0.1672: real time    0.1672
    SETDIJ:  cpu time    0.3283: real time    0.3284
     EDDAV:  cpu time    4.7560: real time    4.7596
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.3278: real time    0.3299
    MIXING:  cpu time    0.0083: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    5.5880: real time    5.5938

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.7086493E-02  (-0.4260552E-02)
 number of electron     142.0000010 magnetization 
 augmentation part       85.0216956 magnetization 

 Broyden mixing:
  rms(total) = 0.31790E-01    rms(broyden)= 0.31787E-01
  rms(prec ) = 0.33185E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2542
  9.3808  5.1589  2.7154  1.4126  1.4126  0.3625  1.0191  1.0191  0.7293  0.7293
  0.8569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68749.65866993
  -Hartree energ DENC   =    -84913.23012321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       574.43056962
  PAW double counting   =     16399.15568843   -17691.55435482
  entropy T*S    EENTRO =        -0.02878389
  eigenvalues    EBANDS =      -661.90238518
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.80966842 eV

  energy without entropy =      -55.78088454  energy(sigma->0) =      -55.80007379


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




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


    POTLOK:  cpu time    0.2019: real time    0.2020
    SETDIJ:  cpu time    0.3300: real time    0.3300
     EDDAV:  cpu time    4.5135: real time    4.5168
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.3208: real time    0.3208
    MIXING:  cpu time    0.0083: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    5.3750: real time    5.3784

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.2471333E-03  (-0.1807246E-02)
 number of electron     142.0000010 magnetization 
 augmentation part       85.0449989 magnetization 

 Broyden mixing:
  rms(total) = 0.22046E-01    rms(broyden)= 0.22045E-01
  rms(prec ) = 0.23100E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2488
  9.5993  5.7948  2.3730  1.9824  1.3121  1.3121  0.3625  1.1902  0.7362  0.7362
  0.7729  0.8136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68749.65866993
  -Hartree energ DENC   =    -84911.68816247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       574.41020841
  PAW double counting   =     16401.48644578   -17693.95045414
  entropy T*S    EENTRO =        -0.02951278
  eigenvalues    EBANDS =      -663.35816098
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.80991556 eV

  energy without entropy =      -55.78040278  energy(sigma->0) =      -55.80007796


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




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


    POTLOK:  cpu time    0.1995: real time    0.1995
    SETDIJ:  cpu time    0.3317: real time    0.3317
     EDDAV:  cpu time    4.9951: real time    4.9999
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.3139: real time    0.3149
    MIXING:  cpu time    0.0095: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time    5.8501: real time    5.8560

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.9367555E-03  (-0.2733767E-03)
 number of electron     142.0000010 magnetization 
 augmentation part       84.9969990 magnetization 

 Broyden mixing:
  rms(total) = 0.72046E-02    rms(broyden)= 0.72033E-02
  rms(prec ) = 0.76510E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2346
  9.7618  6.0785  2.5075  2.1875  1.3310  1.3310  1.4885  0.3625  0.7348  0.7348
  0.8217  0.8550  0.8550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68749.65866993
  -Hartree energ DENC   =    -84912.51494205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       574.47741100
  PAW double counting   =     16409.54150898   -17702.85257634
  entropy T*S    EENTRO =        -0.02863893
  eigenvalues    EBANDS =      -661.75146209
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.80897880 eV

  energy without entropy =      -55.78033987  energy(sigma->0) =      -55.79943249


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




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


    POTLOK:  cpu time    0.1841: real time    0.1842
    SETDIJ:  cpu time    0.3292: real time    0.3302
     EDDAV:  cpu time    4.9347: real time    4.9371
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.4053: real time    0.4063
    MIXING:  cpu time    0.0097: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time    5.8634: real time    5.8678

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1695237E-04  (-0.5902944E-04)
 number of electron     142.0000010 magnetization 
 augmentation part       84.9894036 magnetization 

 Broyden mixing:
  rms(total) = 0.47057E-02    rms(broyden)= 0.47055E-02
  rms(prec ) = 0.51142E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4742
  9.8615  7.5434  4.5518  2.3996  1.8493  1.3069  1.3069  0.3625  1.2930  1.0386
  0.7374  0.7374  0.8252  0.8252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68749.65866993
  -Hartree energ DENC   =    -84912.51393421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       574.48091215
  PAW double counting   =     16412.40009341   -17705.88460572
  entropy T*S    EENTRO =        -0.02846864
  eigenvalues    EBANDS =      -661.58271338
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.80899575 eV

  energy without entropy =      -55.78052712  energy(sigma->0) =      -55.79950621


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




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


    POTLOK:  cpu time    0.1844: real time    0.1845
    SETDIJ:  cpu time    0.3296: real time    0.3297
     EDDAV:  cpu time    4.6554: real time    4.6617
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.3689: real time    0.3699
    MIXING:  cpu time    0.0109: real time    0.0109
    --------------------------------------------
      LOOP:  cpu time    5.5497: real time    5.5571

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.2290235E-04  (-0.3300871E-04)
 number of electron     142.0000010 magnetization 
 augmentation part       84.9783472 magnetization 

 Broyden mixing:
  rms(total) = 0.55814E-02    rms(broyden)= 0.55812E-02
  rms(prec ) = 0.58674E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5264
  9.8414  8.6442  5.1929  2.3611  2.3611  1.3224  1.3224  1.4235  0.3625  0.9609
  0.9609  0.7368  0.7368  0.8346  0.8346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68749.65866993
  -Hartree energ DENC   =    -84912.57979996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       574.49790547
  PAW double counting   =     16414.16151573   -17707.80392595
  entropy T*S    EENTRO =        -0.02844719
  eigenvalues    EBANDS =      -661.37598738
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.80901866 eV

  energy without entropy =      -55.78057147  energy(sigma->0) =      -55.79953626


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




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


    POTLOK:  cpu time    0.1889: real time    0.1901
    SETDIJ:  cpu time    0.3292: real time    0.3292
     EDDAV:  cpu time    5.1350: real time    5.1380
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.3333: real time    0.3343
    MIXING:  cpu time    0.0094: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time    5.9963: real time    6.0015

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.4263960E-04  (-0.2581019E-04)
 number of electron     142.0000010 magnetization 
 augmentation part       84.9932240 magnetization 

 Broyden mixing:
  rms(total) = 0.14327E-02    rms(broyden)= 0.14322E-02
  rms(prec ) = 0.15976E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4661
  9.9015  8.7243  5.3375  2.3667  2.3667  1.7211  1.3229  1.3229  0.3625  0.9986
  0.9986  0.7366  0.7366  0.8446  0.8446  0.8719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68749.65866993
  -Hartree energ DENC   =    -84912.18506406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       574.47544930
  PAW double counting   =     16413.91117907   -17707.40855471
  entropy T*S    EENTRO =        -0.02853427
  eigenvalues    EBANDS =      -661.89317198
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.80897602 eV

  energy without entropy =      -55.78044175  energy(sigma->0) =      -55.79946459


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




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


    POTLOK:  cpu time    0.1845: real time    0.1846
    SETDIJ:  cpu time    0.3285: real time    0.3285
     EDDAV:  cpu time    4.8072: real time    4.8155
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.3266: real time    0.3266
    MIXING:  cpu time    0.0104: real time    0.0123
    --------------------------------------------
      LOOP:  cpu time    5.6575: real time    5.6679

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.2704292E-06  (-0.4341960E-05)
 number of electron     142.0000010 magnetization 
 augmentation part       84.9929960 magnetization 

 Broyden mixing:
  rms(total) = 0.14927E-02    rms(broyden)= 0.14926E-02
  rms(prec ) = 0.16157E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4721
  9.8890  8.4969  5.2471  3.1727  2.3241  2.3241  1.3158  1.3158  0.3625  1.2670
  1.2670  0.7369  0.7369  0.9465  0.9465  0.8387  0.8387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68749.65866993
  -Hartree energ DENC   =    -84912.27785633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       574.47666336
  PAW double counting   =     16414.05604293   -17707.56926255
  entropy T*S    EENTRO =        -0.02857405
  eigenvalues    EBANDS =      -661.78571026
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.80897629 eV

  energy without entropy =      -55.78040223  energy(sigma->0) =      -55.79945160


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




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


    POTLOK:  cpu time    0.2023: real time    0.2024
    SETDIJ:  cpu time    0.3295: real time    0.3295
     EDDAV:  cpu time    4.4721: real time    4.4831
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2839: real time    0.2839
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    5.2970: real time    5.3082

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.3559395E-05  (-0.1026437E-05)
 number of electron     142.0000010 magnetization 
 augmentation part       84.9932067 magnetization 

 Broyden mixing:
  rms(total) = 0.97569E-03    rms(broyden)= 0.97568E-03
  rms(prec ) = 0.10791E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5028
 10.0307  8.9362  5.7537  3.8761  2.3600  2.3600  1.3211  1.3211  0.3625  1.4879
  1.1883  0.7368  0.7368  0.9913  0.9913  0.8439  0.8439  0.9090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68749.65866993
  -Hartree energ DENC   =    -84912.26282942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       574.47627373
  PAW double counting   =     16413.96945333   -17707.48074644
  entropy T*S    EENTRO =        -0.02858436
  eigenvalues    EBANDS =      -661.80226019
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.80897273 eV

  energy without entropy =      -55.78038837  energy(sigma->0) =      -55.79944461


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




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


    POTLOK:  cpu time    0.1705: real time    0.1706
    SETDIJ:  cpu time    0.3280: real time    0.3290
     EDDAV:  cpu time    3.4926: real time    3.5041
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2796: real time    0.2797
    MIXING:  cpu time    0.0091: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    4.2802: real time    4.2930

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.1639488E-05  (-0.4130702E-06)
 number of electron     142.0000010 magnetization 
 augmentation part       84.9915661 magnetization 

 Broyden mixing:
  rms(total) = 0.32980E-03    rms(broyden)= 0.32972E-03
  rms(prec ) = 0.34991E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4656
  9.9175  9.1362  5.7217  2.8690  2.8690  2.4553  2.4553  1.3214  1.3214  0.3625
  1.3564  1.0549  1.0549  0.7368  0.7368  0.8462  0.8462  0.8927  0.8927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68749.65866993
  -Hartree energ DENC   =    -84912.39985676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       574.47804673
  PAW double counting   =     16414.10759950   -17707.63646787
  entropy T*S    EENTRO =        -0.02855938
  eigenvalues    EBANDS =      -661.64945394
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.80897109 eV

  energy without entropy =      -55.78041171  energy(sigma->0) =      -55.79945130


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




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


    POTLOK:  cpu time    0.1704: real time    0.1727
    SETDIJ:  cpu time    0.3253: real time    0.3266
     EDDAV:  cpu time    2.9740: real time    2.9961
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    3.4702: real time    3.4958

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.1515400E-06  (-0.1427120E-06)
 number of electron     142.0000010 magnetization 
 augmentation part       84.9915661 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68749.65866993
  -Hartree energ DENC   =    -84912.40940165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       574.47879257
  PAW double counting   =     16414.03598345   -17707.56559582
  entropy T*S    EENTRO =        -0.02855038
  eigenvalues    EBANDS =      -661.63991973
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.80897094 eV

  energy without entropy =      -55.78042056  energy(sigma->0) =      -55.79945414


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.9430  0.7215
  (the norm of the test charge is              1.0000)
       1 -58.9290       2 -72.3621       3 -72.3546       4 -72.3546       5 -72.3546
       6 -72.4700       7 -72.4700       8 -72.5445       9 -72.4700      10 -72.4728
      11 -72.4728      12 -72.4728      13 -72.2377      14 -80.0100
 
 
 
 E-fermi :  -1.2617     XC(G=0):  -4.4463     alpha+bet : -3.7630


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8224      2.00000
      2     -11.1387      2.00000
      3      -9.8008      2.00000
      4      -8.6268      2.00000
      5      -8.4687      2.00000
      6      -8.4687      2.00000
      7      -7.2260      2.00000
      8      -6.1942      2.00000
      9      -5.8952      2.00000
     10      -5.8952      2.00000
     11      -5.8350      2.00000
     12      -5.7387      2.00000
     13      -5.7387      2.00000
     14      -5.7183      2.00000
     15      -5.3797      2.00000
     16      -5.3797      2.00000
     17      -5.3655      2.00000
     18      -5.3579      2.00000
     19      -5.3579      2.00000
     20      -5.2974      2.00000
     21      -4.7220      2.00000
     22      -4.7220      2.00000
     23      -4.6454      2.00000
     24      -4.3389      2.00000
     25      -4.3389      2.00000
     26      -4.3189      2.00000
     27      -4.2654      2.00000
     28      -4.1565      2.00000
     29      -4.1520      2.00000
     30      -4.1520      2.00000
     31      -4.0711      2.00000
     32      -4.0711      2.00000
     33      -4.0037      2.00000
     34      -3.9961      2.00000
     35      -3.9961      2.00000
     36      -3.9749      2.00000
     37      -3.9749      2.00000
     38      -3.8962      2.00000
     39      -3.8962      2.00000
     40      -3.7550      2.00000
     41      -3.4660      2.00000
     42      -3.4660      2.00000
     43      -3.4496      2.00000
     44      -3.4026      2.00000
     45      -3.4026      2.00000
     46      -3.3521      2.00000
     47      -3.3520      2.00000
     48      -3.3458      2.00000
     49      -3.1800      2.00000
     50      -3.1800      2.00000
     51      -3.0138      2.00000
     52      -3.0138      2.00000
     53      -2.9789      2.00000
     54      -2.9694      2.00000
     55      -2.9694      2.00000
     56      -2.9092      2.00000
     57      -2.9092      2.00000
     58      -2.9009      2.00000
     59      -2.8180      2.00000
     60      -2.8180      2.00000
     61      -2.8105      2.00000
     62      -2.7630      2.00000
     63      -2.7245      2.00000
     64      -2.7245      2.00000
     65      -2.7083      2.00000
     66      -2.6971      2.00000
     67      -2.6971      2.00000
     68      -2.2920      2.00000
     69      -1.3589      1.72463
     70      -1.3589      1.72462
     71      -1.3213      1.48070
     72      -0.6149     -0.00005
     73      -0.3387     -0.00000
     74      -0.3387     -0.00000
     75       0.1305     -0.00000
     76       0.1542     -0.00000
     77       0.1542     -0.00000
     78       0.7415     -0.00000
     79       0.7415     -0.00000
     80       1.1621     -0.00000
     81       2.6846     -0.00000
     82       3.1940     -0.00000
     83       3.1940     -0.00000
     84       3.2487     -0.00000
     85       3.4059     -0.00000
     86       3.7616     -0.00000
     87       4.5039      0.00000
     88       4.5246      0.00000

 k-point     2 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8219      2.00000
      2     -11.0769      2.00000
      3      -9.0704      2.00000
      4      -8.5180      2.00000
      5      -8.4799      2.00000
      6      -8.2735      2.00000
      7      -6.8723      2.00000
      8      -6.6978      2.00000
      9      -5.8318      2.00000
     10      -5.7378      2.00000
     11      -5.7147      2.00000
     12      -5.6618      2.00000
     13      -5.4766      2.00000
     14      -5.4680      2.00000
     15      -5.2758      2.00000
     16      -5.1612      2.00000
     17      -5.1424      2.00000
     18      -5.0248      2.00000
     19      -4.9782      2.00000
     20      -4.9653      2.00000
     21      -4.6802      2.00000
     22      -4.6727      2.00000
     23      -4.6123      2.00000
     24      -4.5481      2.00000
     25      -4.4040      2.00000
     26      -4.4023      2.00000
     27      -4.3744      2.00000
     28      -4.2974      2.00000
     29      -4.2657      2.00000
     30      -4.1949      2.00000
     31      -4.1739      2.00000
     32      -4.1321      2.00000
     33      -4.0552      2.00000
     34      -4.0281      2.00000
     35      -4.0247      2.00000
     36      -3.9685      2.00000
     37      -3.9344      2.00000
     38      -3.8831      2.00000
     39      -3.8677      2.00000
     40      -3.8185      2.00000
     41      -3.7962      2.00000
     42      -3.7824      2.00000
     43      -3.7087      2.00000
     44      -3.6748      2.00000
     45      -3.6742      2.00000
     46      -3.6134      2.00000
     47      -3.5890      2.00000
     48      -3.5576      2.00000
     49      -3.4924      2.00000
     50      -3.4619      2.00000
     51      -3.4230      2.00000
     52      -3.3697      2.00000
     53      -3.2657      2.00000
     54      -3.2493      2.00000
     55      -3.2034      2.00000
     56      -3.2002      2.00000
     57      -3.1517      2.00000
     58      -3.1323      2.00000
     59      -3.1262      2.00000
     60      -3.0737      2.00000
     61      -3.0256      2.00000
     62      -3.0054      2.00000
     63      -2.9518      2.00000
     64      -2.9184      2.00000
     65      -2.8750      2.00000
     66      -2.8711      2.00000
     67      -2.8155      2.00000
     68      -2.8014      2.00000
     69      -2.4455      2.00000
     70      -1.5070      2.07091
     71      -1.3546      1.70016
     72      -1.1897      0.43248
     73      -0.6246     -0.00006
     74      -0.4031     -0.00000
     75      -0.1789     -0.00000
     76       0.7057     -0.00000
     77       1.0589     -0.00000
     78       1.5390     -0.00000
     79       2.3710     -0.00000
     80       2.5624     -0.00000
     81       3.4670     -0.00000
     82       3.8179     -0.00000
     83       4.0629     -0.00000
     84       4.1207     -0.00000
     85       4.3255      0.00000
     86       4.6229      0.00000
     87       5.3379      0.00000
     88       5.3716      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.8219      2.00000
      2     -11.0769      2.00000
      3      -9.0704      2.00000
      4      -8.5180      2.00000
      5      -8.4799      2.00000
      6      -8.2735      2.00000
      7      -6.8723      2.00000
      8      -6.6978      2.00000
      9      -5.8318      2.00000
     10      -5.7378      2.00000
     11      -5.7147      2.00000
     12      -5.6618      2.00000
     13      -5.4766      2.00000
     14      -5.4680      2.00000
     15      -5.2758      2.00000
     16      -5.1612      2.00000
     17      -5.1424      2.00000
     18      -5.0248      2.00000
     19      -4.9782      2.00000
     20      -4.9653      2.00000
     21      -4.6802      2.00000
     22      -4.6727      2.00000
     23      -4.6123      2.00000
     24      -4.5481      2.00000
     25      -4.4040      2.00000
     26      -4.4023      2.00000
     27      -4.3744      2.00000
     28      -4.2974      2.00000
     29      -4.2657      2.00000
     30      -4.1949      2.00000
     31      -4.1739      2.00000
     32      -4.1321      2.00000
     33      -4.0552      2.00000
     34      -4.0281      2.00000
     35      -4.0247      2.00000
     36      -3.9685      2.00000
     37      -3.9344      2.00000
     38      -3.8831      2.00000
     39      -3.8677      2.00000
     40      -3.8185      2.00000
     41      -3.7962      2.00000
     42      -3.7824      2.00000
     43      -3.7087      2.00000
     44      -3.6748      2.00000
     45      -3.6742      2.00000
     46      -3.6134      2.00000
     47      -3.5890      2.00000
     48      -3.5576      2.00000
     49      -3.4924      2.00000
     50      -3.4619      2.00000
     51      -3.4230      2.00000
     52      -3.3697      2.00000
     53      -3.2657      2.00000
     54      -3.2493      2.00000
     55      -3.2034      2.00000
     56      -3.2002      2.00000
     57      -3.1517      2.00000
     58      -3.1323      2.00000
     59      -3.1262      2.00000
     60      -3.0737      2.00000
     61      -3.0256      2.00000
     62      -3.0054      2.00000
     63      -2.9518      2.00000
     64      -2.9184      2.00000
     65      -2.8750      2.00000
     66      -2.8711      2.00000
     67      -2.8155      2.00000
     68      -2.8014      2.00000
     69      -2.4455      2.00000
     70      -1.5070      2.07091
     71      -1.3546      1.70016
     72      -1.1897      0.43248
     73      -0.6246     -0.00006
     74      -0.4031     -0.00000
     75      -0.1789     -0.00000
     76       0.7057     -0.00000
     77       1.0589     -0.00000
     78       1.5390     -0.00000
     79       2.3710     -0.00000
     80       2.5624     -0.00000
     81       3.4670     -0.00000
     82       3.8179     -0.00000
     83       4.0629     -0.00000
     84       4.1207     -0.00000
     85       4.3255      0.00000
     86       4.6229      0.00000
     87       5.3379      0.00000
     88       5.4482      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.8219      2.00000
      2     -11.0769      2.00000
      3      -9.0704      2.00000
      4      -8.5180      2.00000
      5      -8.4799      2.00000
      6      -8.2735      2.00000
      7      -6.8723      2.00000
      8      -6.6978      2.00000
      9      -5.8318      2.00000
     10      -5.7378      2.00000
     11      -5.7147      2.00000
     12      -5.6618      2.00000
     13      -5.4766      2.00000
     14      -5.4680      2.00000
     15      -5.2758      2.00000
     16      -5.1612      2.00000
     17      -5.1424      2.00000
     18      -5.0248      2.00000
     19      -4.9782      2.00000
     20      -4.9653      2.00000
     21      -4.6802      2.00000
     22      -4.6727      2.00000
     23      -4.6123      2.00000
     24      -4.5481      2.00000
     25      -4.4040      2.00000
     26      -4.4023      2.00000
     27      -4.3744      2.00000
     28      -4.2974      2.00000
     29      -4.2657      2.00000
     30      -4.1949      2.00000
     31      -4.1739      2.00000
     32      -4.1321      2.00000
     33      -4.0552      2.00000
     34      -4.0281      2.00000
     35      -4.0247      2.00000
     36      -3.9685      2.00000
     37      -3.9344      2.00000
     38      -3.8831      2.00000
     39      -3.8677      2.00000
     40      -3.8185      2.00000
     41      -3.7962      2.00000
     42      -3.7824      2.00000
     43      -3.7087      2.00000
     44      -3.6748      2.00000
     45      -3.6742      2.00000
     46      -3.6134      2.00000
     47      -3.5890      2.00000
     48      -3.5576      2.00000
     49      -3.4924      2.00000
     50      -3.4619      2.00000
     51      -3.4230      2.00000
     52      -3.3697      2.00000
     53      -3.2657      2.00000
     54      -3.2493      2.00000
     55      -3.2034      2.00000
     56      -3.2002      2.00000
     57      -3.1517      2.00000
     58      -3.1323      2.00000
     59      -3.1262      2.00000
     60      -3.0737      2.00000
     61      -3.0256      2.00000
     62      -3.0054      2.00000
     63      -2.9518      2.00000
     64      -2.9184      2.00000
     65      -2.8750      2.00000
     66      -2.8711      2.00000
     67      -2.8155      2.00000
     68      -2.8014      2.00000
     69      -2.4455      2.00000
     70      -1.5070      2.07091
     71      -1.3546      1.70015
     72      -1.1897      0.43247
     73      -0.6246     -0.00006
     74      -0.4031     -0.00000
     75      -0.1789     -0.00000
     76       0.7057     -0.00000
     77       1.0589     -0.00000
     78       1.5390     -0.00000
     79       2.3710     -0.00000
     80       2.5624     -0.00000
     81       3.4670     -0.00000
     82       3.8179     -0.00000
     83       4.0629     -0.00000
     84       4.1207     -0.00000
     85       4.3255      0.00000
     86       4.6229      0.00000
     87       5.3379      0.00000
     88       5.3684      0.00000

 k-point     5 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.8216      2.00000
      2     -11.0519      2.00000
      3      -8.5322      2.00000
      4      -8.5282      2.00000
      5      -8.4582      2.00000
      6      -7.3787      2.00000
      7      -7.3673      2.00000
      8      -7.1998      2.00000
      9      -5.9395      2.00000
     10      -5.9315      2.00000
     11      -5.7394      2.00000
     12      -5.1101      2.00000
     13      -5.0550      2.00000
     14      -5.0448      2.00000
     15      -5.0429      2.00000
     16      -5.0298      2.00000
     17      -5.0184      2.00000
     18      -4.8625      2.00000
     19      -4.8306      2.00000
     20      -4.7946      2.00000
     21      -4.7912      2.00000
     22      -4.7773      2.00000
     23      -4.6547      2.00000
     24      -4.6158      2.00000
     25      -4.5938      2.00000
     26      -4.5004      2.00000
     27      -4.4889      2.00000
     28      -4.4429      2.00000
     29      -4.3800      2.00000
     30      -4.3607      2.00000
     31      -4.3192      2.00000
     32      -4.3124      2.00000
     33      -4.3076      2.00000
     34      -4.2988      2.00000
     35      -4.1817      2.00000
     36      -4.1732      2.00000
     37      -4.0876      2.00000
     38      -4.0270      2.00000
     39      -3.9934      2.00000
     40      -3.9591      2.00000
     41      -3.8813      2.00000
     42      -3.8707      2.00000
     43      -3.8530      2.00000
     44      -3.8516      2.00000
     45      -3.7538      2.00000
     46      -3.6377      2.00000
     47      -3.6068      2.00000
     48      -3.5042      2.00000
     49      -3.4628      2.00000
     50      -3.4514      2.00000
     51      -3.4260      2.00000
     52      -3.4241      2.00000
     53      -3.3316      2.00000
     54      -3.3150      2.00000
     55      -3.2869      2.00000
     56      -3.1668      2.00000
     57      -3.1292      2.00000
     58      -3.0997      2.00000
     59      -3.0796      2.00000
     60      -3.0773      2.00000
     61      -3.0155      2.00000
     62      -3.0031      2.00000
     63      -2.9716      2.00000
     64      -2.9645      2.00000
     65      -2.9562      2.00000
     66      -2.9549      2.00000
     67      -2.9439      2.00000
     68      -2.9408      2.00000
     69      -2.7032      2.00000
     70      -2.6806      2.00000
     71      -2.0495      2.00000
     72      -0.9917     -0.06687
     73      -0.8256     -0.00855
     74       0.4816     -0.00000
     75       0.9248     -0.00000
     76       0.9705     -0.00000
     77       2.3799     -0.00000
     78       2.4089     -0.00000
     79       2.5826     -0.00000
     80       2.7172     -0.00000
     81       3.0343     -0.00000
     82       3.6637     -0.00000
     83       3.7802     -0.00000
     84       4.7210      0.00000
     85       4.7960      0.00000
     86       5.0013      0.00000
     87       5.0142      0.00000
     88       5.7730      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
 
 pseudopotential strength for first ion, spin component:           1
 10.252  13.634  -0.000   0.021   0.000   0.000  -0.068  -0.000
 13.634  18.132  -0.000   0.027   0.000   0.000  -0.091  -0.000
 -0.000  -0.000  -4.381   0.000   0.000   8.582  -0.000  -0.000
  0.021   0.027   0.000  -4.423  -0.000  -0.000   8.648   0.000
  0.000   0.000   0.000  -0.000  -4.381  -0.000   0.000   8.582
  0.000   0.000   8.582  -0.000  -0.000 -18.950   0.000   0.000
 -0.068  -0.091  -0.000   8.648   0.000   0.000 -19.050  -0.000
 -0.000  -0.000  -0.000   0.000   8.582   0.000  -0.000 -18.950
 total augmentation occupancy for first ion, spin component:           1
  7.491  -3.447   0.000   1.917   0.000   0.000   0.346  -0.000
 -3.447   1.918  -0.000  -1.382  -0.000  -0.000  -0.208  -0.000
  0.000  -0.000   0.958  -0.000  -0.000   0.063   0.000  -0.000
  1.917  -1.382  -0.000   2.126  -0.000  -0.000   0.209  -0.000
  0.000  -0.000  -0.000  -0.000   0.958  -0.000  -0.000   0.063
  0.000  -0.000   0.063  -0.000  -0.000   0.004  -0.000  -0.000
  0.346  -0.208   0.000   0.209  -0.000  -0.000   0.029  -0.000
 -0.000  -0.000  -0.000  -0.000   0.063  -0.000  -0.000   0.004


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


    CHARGE:  cpu time    0.2778: real time    0.2785
    FORLOC:  cpu time    0.0255: real time    0.0255
    FORNL :  cpu time    1.1433: real time    1.1445
    STRESS:  cpu time    2.7288: real time    2.7301
    FORCOR:  cpu time    0.1969: real time    0.1970
    FORHAR:  cpu time    0.0655: real time    0.0655
    MIXING:  cpu time    0.0097: real time    0.0097
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   216.42572   216.42572   216.42572
  Ewald   77477.26263 77477.26263-86204.87633    -0.00000    -0.00000    -0.00000
  Hartree 81859.16065 81859.16058-78805.79892     0.00005     0.00000    -0.00001
  E(xc)    -814.06331  -814.06329  -814.58978    -0.00002     0.00000     0.00000
  Local  ************************163504.88359     0.00037    -0.00000     0.00001
  n-local  -282.07450  -282.07456  -297.10976     0.00003     0.00000    -0.00001
  augment  1140.06108  1140.06140  1146.19298    -0.00029     0.00000    -0.00000
  Kinetic  1265.19840  1265.19836  1251.88895     0.00003     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.50285    -3.50309    -2.98355     0.00017     0.00001    -0.00001
  in kB     -10.16470   -10.16540    -8.65778     0.00050     0.00003    -0.00002
  external pressure =       -9.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :      552.13
      direct lattice vectors                 reciprocal lattice vectors
     5.133595231  0.000000000  0.000000000     0.194795257 -0.112465094  0.000000000
     2.566797616  4.445823883  0.000000000     0.000000000  0.224930188  0.000000000
     0.000000000  0.000000000 24.191562954     0.000000000  0.000000000  0.041336726

  length of vectors
     5.133595231  5.133595231 24.191562954     0.224930188  0.224930188  0.041336726


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.552E-05 -.299E-06 -.114E+04   0.111E-11 0.668E-12 0.112E+04   -.187E-05 -.547E-06 0.187E+02   -.303E-05 -.151E-05 0.438E-02
   -.303E-04 0.257E-04 0.302E+04   0.295E-11 0.193E-11 -.302E+04   -.246E-05 0.473E-05 -.211E+01   0.337E-04 -.269E-04 0.126E-02
   0.344E-04 0.186E+00 0.302E+04   0.295E-11 0.194E-11 -.302E+04   0.393E-05 -.170E+00 -.185E+01   -.381E-04 0.107E-03 0.243E-03
   0.161E+00 -.929E-01 0.302E+04   0.299E-11 0.192E-11 -.302E+04   -.147E+00 0.848E-01 -.185E+01   0.135E-03 -.631E-04 0.258E-03
   -.161E+00 -.930E-01 0.302E+04   0.299E-11 0.192E-11 -.302E+04   0.147E+00 0.848E-01 -.185E+01   -.135E-03 -.220E-04 0.228E-03
   0.306E+01 -.177E+01 0.270E+03   -.257E+01 0.148E+01 -.270E+03   -.435E+00 0.251E+00 -.541E+00   0.656E-04 -.453E-04 0.367E-02
   -.306E+01 -.177E+01 0.270E+03   0.257E+01 0.148E+01 -.270E+03   0.435E+00 0.251E+00 -.541E+00   -.760E-04 -.322E-04 0.362E-02
   -.253E-04 0.604E-05 0.266E+03   -.474E-11 -.281E-11 -.266E+03   -.198E-04 0.328E-05 0.288E+00   0.399E-04 -.117E-04 0.917E-02
   0.163E-04 0.354E+01 0.270E+03   -.420E-11 -.296E+01 -.270E+03   0.850E-05 -.502E+00 -.541E+00   -.254E-04 0.882E-04 0.362E-02
   0.457E+02 0.264E+02 -.247E+04   -.488E+02 -.282E+02 0.247E+04   0.310E+01 0.179E+01 0.365E+01   -.892E-03 -.504E-03 0.151E-02
   -.457E+02 0.264E+02 -.247E+04   0.488E+02 -.282E+02 0.247E+04   -.310E+01 0.179E+01 0.365E+01   0.883E-03 -.563E-03 0.151E-02
   0.346E-04 -.528E+02 -.247E+04   0.417E-11 0.564E+02 0.247E+04   0.920E-05 -.358E+01 0.365E+01   -.453E-04 0.106E-02 0.153E-02
   -.409E-04 -.243E-04 -.252E+04   -.290E-12 -.349E-12 0.252E+04   0.789E-06 -.755E-05 0.240E+01   0.381E-04 0.271E-04 -.221E-02
   -.584E-06 -.367E-06 -.204E+04   0.113E-12 0.638E-13 0.210E+04   0.560E-06 0.212E-05 -.601E+02   -.484E-06 -.175E-05 -.357E-02
 -----------------------------------------------------------------------------------------------
   0.384E-05 -.713E-05 0.371E+02   0.368E-13 0.136E-13 -.455E-12   -.283E-05 -.173E-04 -.371E+02   -.196E-04 0.108E-04 0.252E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.28340      0.74097     16.04156         0.000002     -0.000001     -2.257788
      1.28340      0.74097     10.00000         0.000002      0.000004      0.093532
      3.85020      0.74097     10.00000         0.000002      0.016410      0.088768
      2.56680      2.96388     10.00000         0.014211     -0.008203      0.088769
      5.13360      2.96388     10.00000        -0.014208     -0.008204      0.088767
      5.13360      1.48194     12.09578         0.062542     -0.036109      0.013839
      2.56680      1.48194     12.09578        -0.062544     -0.036111      0.013839
      6.41699      3.70485     12.09578        -0.000004     -0.000001      0.280414
      3.85020      3.70485     12.09578         0.000001      0.072218      0.013840
      0.00000      0.00000     14.19156         0.002363      0.001367      0.269099
      2.56680      0.00000     14.19156        -0.002367      0.001368      0.269101
      1.28340      2.22291     14.19156        -0.000000     -0.002735      0.269098
      3.85020      2.22291     14.19156        -0.000001     -0.000004     -0.361195
      1.28340      0.74097     17.19156         0.000001      0.000001      1.129916
 -----------------------------------------------------------------------------------
    total drift:                               -0.000019     -0.000014      0.002280


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -55.80897094 eV

  energy  without entropy=      -55.78042056  energy(sigma->0) =      -55.79945414
 


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


    POTLOK:  cpu time    0.5025: real time    0.5026


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


 writing wavefunctions
     LOOP+:  cpu time  179.2869: real time  179.5896
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   126908. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      38601. kBytes
   fftplans  :      11586. kBytes
   grid      :      32051. kBytes
   one-center:        217. kBytes
   wavefun   :      14453. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      185.544
                            User time (sec):      183.481
                          System time (sec):        2.063
                         Elapsed time (sec):      186.284
  
                   Maximum memory used (kb):      313120.
                   Average memory used (kb):           0.
  
                          Minor page faults:       211583
                          Major page faults:            2
                 Voluntary context switches:         3332
