 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Sep 27 2026 19:37:56) complex          
  
 executed on             LinuxIFC date 2026.10.27  20:46:00
 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  0.000  0.000  0.663-  14 1.15  10 1.85
   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 1.85  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-  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-  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  0.000  0.000  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 top 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) 
   0.00000000  0.00000000  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
   0.00000000  0.00000000  0.71064292
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000 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
   0.00000000  0.00000000 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    0.0002
 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    0.0015: real time    0.0015


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


    POTLOK:  cpu time    0.1738: real time    0.1739
    SETDIJ:  cpu time    0.3293: real time    0.3293
     EDDAV:  cpu time    3.4167: real time    3.4192
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    3.9204: real time    3.9230

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.1359274E+04  (-0.6063503E+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  =     68762.28773015
  -Hartree energ DENC   =    -85080.54625015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       585.62433507
  PAW double counting   =     15193.55144181   -16466.02120526
  entropy T*S    EENTRO =        -0.02575184
  eigenvalues    EBANDS =       876.74286640
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1359.27421688 eV

  energy without entropy =     1359.29996872  energy(sigma->0) =     1359.28280082


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




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


     EDDAV:  cpu time    3.4129: real time    3.4166
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    3.4135: real time    3.4172

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1211967E+04  (-0.1159575E+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  =     68762.28773015
  -Hartree energ DENC   =    -85080.54625015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       585.62433507
  PAW double counting   =     15193.55144181   -16466.02120526
  entropy T*S    EENTRO =         0.02102324
  eigenvalues    EBANDS =      -335.27042715
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       147.30769841 eV

  energy without entropy =      147.28667517  energy(sigma->0) =      147.30069067


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




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


     EDDAV:  cpu time    4.4302: real time    4.4336
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    4.4308: real time    4.4342

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.1886687E+03  (-0.1751433E+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  =     68762.28773015
  -Hartree energ DENC   =    -85080.54625015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       585.62433507
  PAW double counting   =     15193.55144181   -16466.02120526
  entropy T*S    EENTRO =        -0.04313379
  eigenvalues    EBANDS =      -523.87501298
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.36104445 eV

  energy without entropy =      -41.31791066  energy(sigma->0) =      -41.34666652


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




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


     EDDAV:  cpu time    4.9642: real time    4.9661
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    4.9646: real time    4.9665

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.2513962E+02  (-0.2373921E+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  =     68762.28773015
  -Hartree energ DENC   =    -85080.54625015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       585.62433507
  PAW double counting   =     15193.55144181   -16466.02120526
  entropy T*S    EENTRO =        -0.04281384
  eigenvalues    EBANDS =      -549.01495608
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.50066760 eV

  energy without entropy =      -66.45785376  energy(sigma->0) =      -66.48639632


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




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


     EDDAV:  cpu time    4.6966: real time    4.6983
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    4.6972: real time    4.6988

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.1127356E+01  (-0.1073442E+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  =     68762.28773015
  -Hartree energ DENC   =    -85080.54625015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       585.62433507
  PAW double counting   =     15193.55144181   -16466.02120526
  entropy T*S    EENTRO =        -0.01387741
  eigenvalues    EBANDS =      -550.17124877
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -67.62802386 eV

  energy without entropy =      -67.61414645  energy(sigma->0) =      -67.62339805


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




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


     EDDAV:  cpu time    4.5738: real time    4.5771
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    4.5742: real time    4.5776

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.2354297E-01  (-0.2346302E-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  =     68762.28773015
  -Hartree energ DENC   =    -85080.54625015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       585.62433507
  PAW double counting   =     15193.55144181   -16466.02120526
  entropy T*S    EENTRO =        -0.01368260
  eigenvalues    EBANDS =      -550.19498654
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -67.65156682 eV

  energy without entropy =      -67.63788422  energy(sigma->0) =      -67.64700595


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




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


     EDDAV:  cpu time    4.9054: real time    4.9090
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    4.9059: real time    4.9095

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.5121454E-03  (-0.5121068E-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  =     68762.28773015
  -Hartree energ DENC   =    -85080.54625015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       585.62433507
  PAW double counting   =     15193.55144181   -16466.02120526
  entropy T*S    EENTRO =        -0.01368040
  eigenvalues    EBANDS =      -550.19550089
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -67.65207897 eV

  energy without entropy =      -67.63839857  energy(sigma->0) =      -67.64751883


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




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


     EDDAV:  cpu time    4.6899: real time    4.6956
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2699: real time    0.2704
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    4.9670: real time    4.9731

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.1286664E-04  (-0.1286647E-04)
 number of electron     142.0000012 magnetization 
 augmentation part       78.4834091 magnetization 

 Broyden mixing:
  rms(total) = 0.28960E+01    rms(broyden)= 0.28958E+01
  rms(prec ) = 0.30586E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68762.28773015
  -Hartree energ DENC   =    -85080.54625015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       585.62433507
  PAW double counting   =     15193.55144181   -16466.02120526
  entropy T*S    EENTRO =        -0.01368030
  eigenvalues    EBANDS =      -550.19551385
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -67.65209183 eV

  energy without entropy =      -67.63841153  energy(sigma->0) =      -67.64753173


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




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


    POTLOK:  cpu time    0.1699: real time    0.1700
    SETDIJ:  cpu time    0.3268: real time    0.3270
     EDDAV:  cpu time    4.0274: real time    4.0285
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2614: real time    0.2629
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    4.7924: real time    4.7954

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) : 0.8086880E+01  (-0.1391928E+01)
 number of electron     142.0000012 magnetization 
 augmentation part       81.7170180 magnetization 

 Broyden mixing:
  rms(total) = 0.16095E+01    rms(broyden)= 0.16094E+01
  rms(prec ) = 0.17459E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5260
  1.5260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68762.28773015
  -Hartree energ DENC   =    -84921.44592704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       581.18738456
  PAW double counting   =     15245.10731515   -16499.43807898
  entropy T*S    EENTRO =        -0.07374181
  eigenvalues    EBANDS =      -714.85094439
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -59.56521166 eV

  energy without entropy =      -59.49146985  energy(sigma->0) =      -59.54063106


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




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


    POTLOK:  cpu time    0.1643: real time    0.1643
    SETDIJ:  cpu time    0.3273: real time    0.3273
     EDDAV:  cpu time    4.9143: real time    4.9171
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.3034: real time    0.3034
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    5.7163: real time    5.7191

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.4420679E+00  (-0.1431001E+01)
 number of electron     142.0000011 magnetization 
 augmentation part       82.8223680 magnetization 

 Broyden mixing:
  rms(total) = 0.13806E+01    rms(broyden)= 0.13805E+01
  rms(prec ) = 0.17822E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2623
  2.0579  0.4667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68762.28773015
  -Hartree energ DENC   =    -84904.99573464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       578.02947649
  PAW double counting   =     15375.68885760   -16621.64818028
  entropy T*S    EENTRO =         0.00485800
  eigenvalues    EBANDS =      -737.03533760
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -60.00727958 eV

  energy without entropy =      -60.01213758  energy(sigma->0) =      -60.00889892


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




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


    POTLOK:  cpu time    0.1611: real time    0.1612
    SETDIJ:  cpu time    0.3277: real time    0.3277
     EDDAV:  cpu time    4.4609: real time    4.4622
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2536: real time    0.2536
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    5.2104: real time    5.2117

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.3718322E+01  (-0.1126233E+01)
 number of electron     142.0000012 magnetization 
 augmentation part       84.6480310 magnetization 

 Broyden mixing:
  rms(total) = 0.62090E+00    rms(broyden)= 0.62074E+00
  rms(prec ) = 0.66053E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1367
  2.2986  0.6748  0.4366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68762.28773015
  -Hartree energ DENC   =    -84893.62013215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       576.25282956
  PAW double counting   =     15467.77466865   -16710.10081573
  entropy T*S    EENTRO =        -0.06214633
  eigenvalues    EBANDS =      -746.48214201
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -56.28895718 eV

  energy without entropy =      -56.22681084  energy(sigma->0) =      -56.26824173


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




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


    POTLOK:  cpu time    0.1664: real time    0.1666
    SETDIJ:  cpu time    0.3274: real time    0.3274
     EDDAV:  cpu time    4.1493: real time    4.1497
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2432: real time    0.2432
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    4.8937: real time    4.8943

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.1849694E+00  (-0.5872992E+00)
 number of electron     142.0000012 magnetization 
 augmentation part       85.4392113 magnetization 

 Broyden mixing:
  rms(total) = 0.42674E+00    rms(broyden)= 0.42673E+00
  rms(prec ) = 0.44816E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1022
  1.9588  1.0245  1.0245  0.4010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68762.28773015
  -Hartree energ DENC   =    -84898.23609154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       575.60535017
  PAW double counting   =     15571.18588146   -16815.70373248
  entropy T*S    EENTRO =        -0.02674164
  eigenvalues    EBANDS =      -739.24737342
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -56.47392663 eV

  energy without entropy =      -56.44718498  energy(sigma->0) =      -56.46501274


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




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


    POTLOK:  cpu time    0.1643: real time    0.1644
    SETDIJ:  cpu time    0.3281: real time    0.3281
     EDDAV:  cpu time    4.4197: real time    4.4218
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2538: real time    0.2539
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    5.1733: real time    5.1755

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) : 0.1779393E+00  (-0.6168115E-01)
 number of electron     142.0000012 magnetization 
 augmentation part       85.1329900 magnetization 

 Broyden mixing:
  rms(total) = 0.34710E+00    rms(broyden)= 0.34710E+00
  rms(prec ) = 0.35790E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8233
  5.0335  1.8417  0.9198  0.9198  0.4020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68762.28773015
  -Hartree energ DENC   =    -84925.05855800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       576.09316844
  PAW double counting   =     15662.43286723   -16915.01331767
  entropy T*S    EENTRO =        -0.04893374
  eigenvalues    EBANDS =      -704.64999442
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -56.29598731 eV

  energy without entropy =      -56.24705357  energy(sigma->0) =      -56.27967606


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




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


    POTLOK:  cpu time    0.1701: real time    0.1702
    SETDIJ:  cpu time    0.3283: real time    0.3283
     EDDAV:  cpu time    5.5170: real time    5.5211
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2615: real time    0.2615
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    6.2844: real time    6.2885

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.1405423E+00  (-0.4413726E-01)
 number of electron     142.0000012 magnetization 
 augmentation part       84.8533036 magnetization 

 Broyden mixing:
  rms(total) = 0.27229E+00    rms(broyden)= 0.27229E+00
  rms(prec ) = 0.28913E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2197
  8.1810  1.5195  1.5195  0.9844  0.4046  0.7091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68762.28773015
  -Hartree energ DENC   =    -84948.13311827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       575.97958895
  PAW double counting   =     15949.54281538   -17218.91805577
  entropy T*S    EENTRO =        -0.06515653
  eigenvalues    EBANDS =      -664.51029962
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -56.15544502 eV

  energy without entropy =      -56.09028849  energy(sigma->0) =      -56.13372618


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




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


    POTLOK:  cpu time    0.1684: real time    0.1685
    SETDIJ:  cpu time    0.3270: real time    0.3270
     EDDAV:  cpu time    4.9660: real time    4.9686
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.3086: real time    0.3087
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    5.7782: real time    5.7811

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.2448345E-01  (-0.4665054E-01)
 number of electron     142.0000012 magnetization 
 augmentation part       85.2457042 magnetization 

 Broyden mixing:
  rms(total) = 0.16431E+00    rms(broyden)= 0.16430E+00
  rms(prec ) = 0.17651E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2277
  8.7129  1.9286  1.3839  1.3839  0.4046  1.0212  0.7589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68762.28773015
  -Hartree energ DENC   =    -84937.85857073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       574.56875102
  PAW double counting   =     16306.94271099   -17589.92935378
  entropy T*S    EENTRO =        -0.04591371
  eigenvalues    EBANDS =      -659.75736621
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -56.13096157 eV

  energy without entropy =      -56.08504786  energy(sigma->0) =      -56.11565700


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




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


    POTLOK:  cpu time    0.1853: real time    0.1854
    SETDIJ:  cpu time    0.3300: real time    0.3301
     EDDAV:  cpu time    4.1423: real time    4.1444
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2662: real time    0.2662
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    4.9317: real time    4.9339

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) : 0.5348459E-01  (-0.1346172E-01)
 number of electron     142.0000012 magnetization 
 augmentation part       85.1127633 magnetization 

 Broyden mixing:
  rms(total) = 0.91537E-01    rms(broyden)= 0.91532E-01
  rms(prec ) = 0.10228E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3132
  9.2040  3.4652  1.4834  1.4834  0.4047  0.8777  0.8777  0.7093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68762.28773015
  -Hartree energ DENC   =    -84931.21705492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       574.73198669
  PAW double counting   =     16386.25208935   -17675.14807896
  entropy T*S    EENTRO =        -0.06149812
  eigenvalues    EBANDS =      -660.58370186
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -56.07747698 eV

  energy without entropy =      -56.01597886  energy(sigma->0) =      -56.05697761


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




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


    POTLOK:  cpu time    0.1735: real time    0.1736
    SETDIJ:  cpu time    0.3268: real time    0.3268
     EDDAV:  cpu time    3.9028: real time    3.9044
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2568: real time    0.2569
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    4.6678: real time    4.6695

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.9632333E-03  (-0.2565628E-01)
 number of electron     142.0000012 magnetization 
 augmentation part       84.7673298 magnetization 

 Broyden mixing:
  rms(total) = 0.10667E+00    rms(broyden)= 0.10666E+00
  rms(prec ) = 0.11214E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1577
  9.2564  3.3509  1.5870  1.5870  0.4047  0.8645  0.7387  0.8151  0.8151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68762.28773015
  -Hartree energ DENC   =    -84931.52512273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       575.09349308
  PAW double counting   =     16449.03500124   -17744.10430933
  entropy T*S    EENTRO =        -0.05787194
  eigenvalues    EBANDS =      -654.46841139
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -56.07844021 eV

  energy without entropy =      -56.02056828  energy(sigma->0) =      -56.05914957


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




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


    POTLOK:  cpu time    0.1649: real time    0.1650
    SETDIJ:  cpu time    0.3272: real time    0.3272
     EDDAV:  cpu time    4.1111: real time    4.1176
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.3047: real time    0.3047
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    4.9162: real time    4.9228

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) : 0.3053947E-02  (-0.5593289E-02)
 number of electron     142.0000012 magnetization 
 augmentation part       84.7632487 magnetization 

 Broyden mixing:
  rms(total) = 0.87607E-01    rms(broyden)= 0.87606E-01
  rms(prec ) = 0.93742E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2156
  9.4124  3.5357  2.7083  1.3360  1.3360  0.4047  0.9240  0.9240  0.7090  0.8656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68762.28773015
  -Hartree energ DENC   =    -84931.51972030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       575.01596649
  PAW double counting   =     16453.79431131   -17748.69127248
  entropy T*S    EENTRO =        -0.05948902
  eigenvalues    EBANDS =      -654.56396310
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -56.07538627 eV

  energy without entropy =      -56.01589725  energy(sigma->0) =      -56.05555659


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




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


    POTLOK:  cpu time    0.1876: real time    0.1877
    SETDIJ:  cpu time    0.3275: real time    0.3275
     EDDAV:  cpu time    4.0159: real time    4.0180
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2614: real time    0.2614
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    4.8004: real time    4.8026

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) : 0.1366843E-01  (-0.5574110E-02)
 number of electron     142.0000012 magnetization 
 augmentation part       84.9606081 magnetization 

 Broyden mixing:
  rms(total) = 0.21546E-01    rms(broyden)= 0.21540E-01
  rms(prec ) = 0.24334E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1854
  9.3973  4.8566  2.1590  1.4005  1.4005  0.4047  0.9511  0.9511  0.9574  0.7042
  0.8573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68762.28773015
  -Hartree energ DENC   =    -84925.49115933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       574.63898155
  PAW double counting   =     16464.46985418   -17757.93007941
  entropy T*S    EENTRO =        -0.05601575
  eigenvalues    EBANDS =      -661.64207992
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -56.06171784 eV

  energy without entropy =      -56.00570209  energy(sigma->0) =      -56.04304592


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




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


    POTLOK:  cpu time    0.1706: real time    0.1707
    SETDIJ:  cpu time    0.3264: real time    0.3264
     EDDAV:  cpu time    4.5264: real time    4.5272
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2589: real time    0.2589
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    5.2906: real time    5.2916

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.7191369E-03  (-0.5899179E-03)
 number of electron     142.0000012 magnetization 
 augmentation part       84.9732810 magnetization 

 Broyden mixing:
  rms(total) = 0.13801E-01    rms(broyden)= 0.13800E-01
  rms(prec ) = 0.14356E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2407
  9.6579  5.0957  2.3049  2.3049  1.3199  1.3199  0.4047  0.9526  0.9526  0.7147
  0.9863  0.8746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68762.28773015
  -Hartree energ DENC   =    -84921.84331399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       574.62204463
  PAW double counting   =     16467.33396802   -17760.97204066
  entropy T*S    EENTRO =        -0.05441903
  eigenvalues    EBANDS =      -665.09601851
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -56.06099870 eV

  energy without entropy =      -56.00657967  energy(sigma->0) =      -56.04285902


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




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


    POTLOK:  cpu time    0.1690: real time    0.1691
    SETDIJ:  cpu time    0.3275: real time    0.3275
     EDDAV:  cpu time    4.3588: real time    4.3631
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2774: real time    0.2797
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    5.1411: real time    5.1478

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) : 0.2643165E-04  (-0.3864280E-03)
 number of electron     142.0000012 magnetization 
 augmentation part       84.9327332 magnetization 

 Broyden mixing:
  rms(total) = 0.94344E-02    rms(broyden)= 0.94339E-02
  rms(prec ) = 0.10118E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2218
  9.5416  5.8741  2.5519  1.7774  1.7774  1.2443  1.2443  0.4047  1.0086  1.0086
  0.7143  0.8681  0.8681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68762.28773015
  -Hartree energ DENC   =    -84922.74824460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       574.67321441
  PAW double counting   =     16477.56563184   -17772.04837318
  entropy T*S    EENTRO =        -0.05521779
  eigenvalues    EBANDS =      -663.39676379
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -56.06097227 eV

  energy without entropy =      -56.00575448  energy(sigma->0) =      -56.04256634


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




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


    POTLOK:  cpu time    0.1874: real time    0.1875
    SETDIJ:  cpu time    0.3275: real time    0.3287
     EDDAV:  cpu time    4.1510: real time    4.1516
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2952: real time    0.2953
    MIXING:  cpu time    0.0101: real time    0.0101
    --------------------------------------------
      LOOP:  cpu time    4.9718: real time    4.9737

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.1552168E-03  (-0.8197872E-04)
 number of electron     142.0000012 magnetization 
 augmentation part       84.9539120 magnetization 

 Broyden mixing:
  rms(total) = 0.52444E-02    rms(broyden)= 0.52440E-02
  rms(prec ) = 0.56750E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3067
  9.5163  6.5609  3.7667  2.0379  2.0379  1.3080  1.3080  0.4047  0.9812  0.9812
  0.7167  0.9180  0.9180  0.8381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68762.28773015
  -Hartree energ DENC   =    -84921.34840580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       574.62870028
  PAW double counting   =     16476.35302098   -17770.51430093
  entropy T*S    EENTRO =        -0.05428500
  eigenvalues    EBANDS =      -665.07432742
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -56.06081705 eV

  energy without entropy =      -56.00653205  energy(sigma->0) =      -56.04272205


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




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


    POTLOK:  cpu time    0.2137: real time    0.2141
    SETDIJ:  cpu time    0.3280: real time    0.3281
     EDDAV:  cpu time    5.0239: real time    5.0252
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.4538: real time    0.4540
    MIXING:  cpu time    0.0110: real time    0.0110
    --------------------------------------------
      LOOP:  cpu time    6.0309: real time    6.0329

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.6879203E-04  (-0.8021233E-04)
 number of electron     142.0000012 magnetization 
 augmentation part       84.9655938 magnetization 

 Broyden mixing:
  rms(total) = 0.65000E-02    rms(broyden)= 0.64998E-02
  rms(prec ) = 0.68038E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3666
  9.6087  7.2179  4.8174  2.0845  2.0845  0.4047  1.2690  1.2690  1.1788  1.1788
  1.0713  0.7169  0.8769  0.8769  0.8441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68762.28773015
  -Hartree energ DENC   =    -84921.20625882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       574.61089791
  PAW double counting   =     16477.91801250   -17772.00859938
  entropy T*S    EENTRO =        -0.05455426
  eigenvalues    EBANDS =      -665.26916464
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -56.06088585 eV

  energy without entropy =      -56.00633159  energy(sigma->0) =      -56.04270109


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




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


    POTLOK:  cpu time    0.2391: real time    0.2409
    SETDIJ:  cpu time    0.3287: real time    0.3287
     EDDAV:  cpu time    5.8619: real time    5.8631
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.3568: real time    0.3570
    MIXING:  cpu time    0.0100: real time    0.0100
    --------------------------------------------
      LOOP:  cpu time    6.7971: real time    6.8002

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) : 0.6758845E-04  (-0.1803298E-04)
 number of electron     142.0000012 magnetization 
 augmentation part       84.9576336 magnetization 

 Broyden mixing:
  rms(total) = 0.27880E-02    rms(broyden)= 0.27879E-02
  rms(prec ) = 0.29287E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3159
  9.7240  7.5543  4.8465  2.4184  1.5718  1.4182  1.4182  1.2273  1.2273  0.4047
  0.7166  0.9014  0.9014  0.9301  0.8970  0.8970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68762.28773015
  -Hartree energ DENC   =    -84921.37988328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       574.62761184
  PAW double counting   =     16479.90077104   -17774.15953239
  entropy T*S    EENTRO =        -0.05464718
  eigenvalues    EBANDS =      -664.94391913
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -56.06081826 eV

  energy without entropy =      -56.00617108  energy(sigma->0) =      -56.04260253


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




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


    POTLOK:  cpu time    0.2023: real time    0.2036
    SETDIJ:  cpu time    0.3268: real time    0.3268
     EDDAV:  cpu time    5.6349: real time    5.6378
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.3737: real time    0.3740
    MIXING:  cpu time    0.0097: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time    6.5480: real time    6.5524

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) : 0.6221257E-05  (-0.7909095E-05)
 number of electron     142.0000012 magnetization 
 augmentation part       84.9510689 magnetization 

 Broyden mixing:
  rms(total) = 0.13832E-02    rms(broyden)= 0.13831E-02
  rms(prec ) = 0.14585E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3639
  9.7416  7.6848  4.7404  2.8351  2.8351  1.5936  1.5936  1.2420  1.2420  0.4047
  1.0001  1.0001  0.9942  0.8700  0.8700  0.7167  0.8220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68762.28773015
  -Hartree energ DENC   =    -84921.52797720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       574.63570389
  PAW double counting   =     16480.77234210   -17775.11774128
  entropy T*S    EENTRO =        -0.05470227
  eigenvalues    EBANDS =      -664.71721812
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -56.06081204 eV

  energy without entropy =      -56.00610977  energy(sigma->0) =      -56.04257795


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




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


    POTLOK:  cpu time    0.2203: real time    0.2204
    SETDIJ:  cpu time    0.3245: real time    0.3267
     EDDAV:  cpu time    5.6089: real time    5.6111
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.4487: real time    0.4492
    MIXING:  cpu time    0.0113: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time    6.6142: real time    6.6192

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.2738729E-05  (-0.2882257E-05)
 number of electron     142.0000012 magnetization 
 augmentation part       84.9549188 magnetization 

 Broyden mixing:
  rms(total) = 0.15025E-02    rms(broyden)= 0.15025E-02
  rms(prec ) = 0.15818E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5237
  9.8268  9.1011  6.2594  4.1239  2.5340  1.5589  1.5589  1.2429  1.2429  1.3965
  0.4047  0.9889  0.9889  0.9579  0.7165  0.8607  0.8607  0.8033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68762.28773015
  -Hartree energ DENC   =    -84921.42339479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       574.62836100
  PAW double counting   =     16480.92824860   -17775.23177601
  entropy T*S    EENTRO =        -0.05465325
  eigenvalues    EBANDS =      -664.85638116
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -56.06081478 eV

  energy without entropy =      -56.00616152  energy(sigma->0) =      -56.04259702


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




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


    POTLOK:  cpu time    0.2379: real time    0.2380
    SETDIJ:  cpu time    0.3291: real time    0.3291
     EDDAV:  cpu time    5.3047: real time    5.3064
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.3766: real time    0.3769
    MIXING:  cpu time    0.0109: real time    0.0109
    --------------------------------------------
      LOOP:  cpu time    6.2597: real time    6.2618

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.2931574E-05  (-0.8074063E-06)
 number of electron     142.0000012 magnetization 
 augmentation part       84.9534593 magnetization 

 Broyden mixing:
  rms(total) = 0.68975E-03    rms(broyden)= 0.68974E-03
  rms(prec ) = 0.72696E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4437
  9.7689  9.2177  6.2477  4.1338  2.5021  1.6008  1.6008  1.2445  1.2445  0.4047
  1.2360  1.0794  1.0794  0.9208  0.9208  0.7166  0.8179  0.8472  0.8472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68762.28773015
  -Hartree energ DENC   =    -84921.56434554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       574.63169492
  PAW double counting   =     16481.41119320   -17775.73654025
  entropy T*S    EENTRO =        -0.05467179
  eigenvalues    EBANDS =      -664.69692322
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -56.06081184 eV

  energy without entropy =      -56.00614005  energy(sigma->0) =      -56.04258791


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




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


    POTLOK:  cpu time    0.2178: real time    0.2179
    SETDIJ:  cpu time    0.3269: real time    0.3270
     EDDAV:  cpu time    3.6649: real time    3.6682
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    4.2100: real time    4.2135

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.3396271E-06  (-0.2896643E-06)
 number of electron     142.0000012 magnetization 
 augmentation part       84.9534593 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       216.42571958
  Ewald energy   TEWEN  =     68762.28773015
  -Hartree energ DENC   =    -84921.57558267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       574.63248688
  PAW double counting   =     16481.39831623   -17775.72754677
  entropy T*S    EENTRO =        -0.05468508
  eigenvalues    EBANDS =      -664.68258095
  atomic energy  EATOM  =     17271.23533111
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -56.06081150 eV

  energy without entropy =      -56.00612643  energy(sigma->0) =      -56.04258314


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




 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 -58.8600       2 -72.3423       3 -72.3423       4 -72.3423       5 -72.4041
       6 -72.4814       7 -72.5072       8 -72.4814       9 -72.4814      10 -73.2205
      11 -72.2332      12 -72.2332      13 -72.2332      14 -79.8731
 
 
 
 E-fermi :  -1.2982     XC(G=0):  -4.4413     alpha+bet : -3.7630


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7287      2.00000
      2     -11.1997      2.00000
      3      -9.7901      2.00000
      4      -8.7161      2.00000
      5      -8.3902      2.00000
      6      -8.3902      2.00000
      7      -7.5128      2.00000
      8      -6.3973      2.00000
      9      -5.9320      2.00000
     10      -5.9320      2.00000
     11      -5.8521      2.00000
     12      -5.8022      2.00000
     13      -5.8022      2.00000
     14      -5.6803      2.00000
     15      -5.4739      2.00000
     16      -5.4739      2.00000
     17      -5.3890      2.00000
     18      -5.3890      2.00000
     19      -5.3590      2.00000
     20      -5.3126      2.00000
     21      -4.9656      2.00000
     22      -4.9656      2.00000
     23      -4.6436      2.00000
     24      -4.3975      2.00000
     25      -4.3975      2.00000
     26      -4.3409      2.00000
     27      -4.2453      2.00000
     28      -4.1503      2.00000
     29      -4.1503      2.00000
     30      -4.1138      2.00000
     31      -4.1138      2.00000
     32      -4.1089      2.00000
     33      -4.0277      2.00000
     34      -4.0277      2.00000
     35      -3.9936      2.00000
     36      -3.9936      2.00000
     37      -3.9554      2.00000
     38      -3.8457      2.00000
     39      -3.7901      2.00000
     40      -3.7901      2.00000
     41      -3.6486      2.00000
     42      -3.6486      2.00000
     43      -3.3765      2.00000
     44      -3.3765      2.00000
     45      -3.3697      2.00000
     46      -3.3697      2.00000
     47      -3.3563      2.00000
     48      -3.3182      2.00000
     49      -3.1471      2.00000
     50      -3.1471      2.00000
     51      -3.0298      2.00000
     52      -2.9977      2.00000
     53      -2.9977      2.00000
     54      -2.9150      2.00000
     55      -2.9141      2.00000
     56      -2.9141      2.00000
     57      -2.8816      2.00000
     58      -2.8816      2.00000
     59      -2.8302      2.00000
     60      -2.8302      2.00000
     61      -2.7926      2.00000
     62      -2.7829      2.00000
     63      -2.7829      2.00000
     64      -2.7212      2.00000
     65      -2.7212      2.00000
     66      -2.7049      2.00000
     67      -2.5808      2.00000
     68      -2.1864      2.00000
     69      -1.4814      2.02808
     70      -1.4814      2.02807
     71      -1.2528      0.62628
     72      -0.5127     -0.00000
     73      -0.5127     -0.00000
     74      -0.2604     -0.00000
     75      -0.1372     -0.00000
     76       0.1615     -0.00000
     77       0.1615     -0.00000
     78       0.2478     -0.00000
     79       1.9069     -0.00000
     80       1.9069     -0.00000
     81       2.6297     -0.00000
     82       3.1572     -0.00000
     83       3.1572     -0.00000
     84       3.2423     -0.00000
     85       3.2978     -0.00000
     86       3.7331     -0.00000
     87       4.0788     -0.00000
     88       4.0788     -0.00000

 k-point     2 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7282      2.00000
      2     -11.1374      2.00000
      3      -9.0962      2.00000
      4      -8.4547      2.00000
      5      -8.4411      2.00000
      6      -8.4034      2.00000
      7      -6.9645      2.00000
      8      -6.7781      2.00000
      9      -5.8682      2.00000
     10      -5.8288      2.00000
     11      -5.7755      2.00000
     12      -5.7005      2.00000
     13      -5.5195      2.00000
     14      -5.4512      2.00000
     15      -5.3020      2.00000
     16      -5.1988      2.00000
     17      -5.1763      2.00000
     18      -5.1125      2.00000
     19      -5.1102      2.00000
     20      -4.9841      2.00000
     21      -4.8898      2.00000
     22      -4.8520      2.00000
     23      -4.6576      2.00000
     24      -4.5544      2.00000
     25      -4.4729      2.00000
     26      -4.4461      2.00000
     27      -4.4075      2.00000
     28      -4.3647      2.00000
     29      -4.2746      2.00000
     30      -4.2535      2.00000
     31      -4.2310      2.00000
     32      -4.1728      2.00000
     33      -4.1328      2.00000
     34      -4.0749      2.00000
     35      -4.0566      2.00000
     36      -3.9688      2.00000
     37      -3.9332      2.00000
     38      -3.9184      2.00000
     39      -3.8964      2.00000
     40      -3.8728      2.00000
     41      -3.8078      2.00000
     42      -3.7391      2.00000
     43      -3.7126      2.00000
     44      -3.7029      2.00000
     45      -3.6375      2.00000
     46      -3.6312      2.00000
     47      -3.5720      2.00000
     48      -3.5372      2.00000
     49      -3.4960      2.00000
     50      -3.4503      2.00000
     51      -3.4301      2.00000
     52      -3.3893      2.00000
     53      -3.2262      2.00000
     54      -3.2211      2.00000
     55      -3.1971      2.00000
     56      -3.1828      2.00000
     57      -3.1225      2.00000
     58      -3.1204      2.00000
     59      -3.0968      2.00000
     60      -3.0572      2.00000
     61      -3.0371      2.00000
     62      -3.0166      2.00000
     63      -2.9188      2.00000
     64      -2.8872      2.00000
     65      -2.8870      2.00000
     66      -2.8467      2.00000
     67      -2.8016      2.00000
     68      -2.7561      2.00000
     69      -2.4254      2.00000
     70      -1.4558      1.97365
     71      -1.3701      1.56705
     72      -1.2596      0.67925
     73      -0.5735     -0.00000
     74      -0.2549     -0.00000
     75      -0.2003     -0.00000
     76       1.0485     -0.00000
     77       1.0673     -0.00000
     78       1.5727     -0.00000
     79       2.3034     -0.00000
     80       2.7638     -0.00000
     81       3.4441     -0.00000
     82       3.7115     -0.00000
     83       4.0603     -0.00000
     84       4.1152     -0.00000
     85       4.2831      0.00000
     86       4.5688      0.00000
     87       5.1182      0.00000
     88       5.3461      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.7282      2.00000
      2     -11.1374      2.00000
      3      -9.0962      2.00000
      4      -8.4547      2.00000
      5      -8.4411      2.00000
      6      -8.4034      2.00000
      7      -6.9645      2.00000
      8      -6.7781      2.00000
      9      -5.8682      2.00000
     10      -5.8288      2.00000
     11      -5.7755      2.00000
     12      -5.7005      2.00000
     13      -5.5195      2.00000
     14      -5.4512      2.00000
     15      -5.3020      2.00000
     16      -5.1988      2.00000
     17      -5.1763      2.00000
     18      -5.1125      2.00000
     19      -5.1102      2.00000
     20      -4.9841      2.00000
     21      -4.8898      2.00000
     22      -4.8520      2.00000
     23      -4.6576      2.00000
     24      -4.5544      2.00000
     25      -4.4729      2.00000
     26      -4.4461      2.00000
     27      -4.4075      2.00000
     28      -4.3647      2.00000
     29      -4.2746      2.00000
     30      -4.2535      2.00000
     31      -4.2310      2.00000
     32      -4.1728      2.00000
     33      -4.1328      2.00000
     34      -4.0749      2.00000
     35      -4.0566      2.00000
     36      -3.9688      2.00000
     37      -3.9332      2.00000
     38      -3.9184      2.00000
     39      -3.8964      2.00000
     40      -3.8728      2.00000
     41      -3.8078      2.00000
     42      -3.7391      2.00000
     43      -3.7126      2.00000
     44      -3.7029      2.00000
     45      -3.6375      2.00000
     46      -3.6312      2.00000
     47      -3.5720      2.00000
     48      -3.5372      2.00000
     49      -3.4960      2.00000
     50      -3.4503      2.00000
     51      -3.4301      2.00000
     52      -3.3893      2.00000
     53      -3.2262      2.00000
     54      -3.2211      2.00000
     55      -3.1971      2.00000
     56      -3.1828      2.00000
     57      -3.1225      2.00000
     58      -3.1204      2.00000
     59      -3.0968      2.00000
     60      -3.0572      2.00000
     61      -3.0371      2.00000
     62      -3.0166      2.00000
     63      -2.9188      2.00000
     64      -2.8872      2.00000
     65      -2.8870      2.00000
     66      -2.8467      2.00000
     67      -2.8016      2.00000
     68      -2.7561      2.00000
     69      -2.4254      2.00000
     70      -1.4558      1.97365
     71      -1.3701      1.56705
     72      -1.2596      0.67925
     73      -0.5735     -0.00000
     74      -0.2549     -0.00000
     75      -0.2003     -0.00000
     76       1.0485     -0.00000
     77       1.0673     -0.00000
     78       1.5727     -0.00000
     79       2.3034     -0.00000
     80       2.7638     -0.00000
     81       3.4441     -0.00000
     82       3.7115     -0.00000
     83       4.0603     -0.00000
     84       4.1152     -0.00000
     85       4.2831      0.00000
     86       4.5688      0.00000
     87       5.1182      0.00000
     88       5.3461      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.7282      2.00000
      2     -11.1374      2.00000
      3      -9.0962      2.00000
      4      -8.4547      2.00000
      5      -8.4411      2.00000
      6      -8.4034      2.00000
      7      -6.9645      2.00000
      8      -6.7781      2.00000
      9      -5.8682      2.00000
     10      -5.8288      2.00000
     11      -5.7755      2.00000
     12      -5.7005      2.00000
     13      -5.5195      2.00000
     14      -5.4512      2.00000
     15      -5.3020      2.00000
     16      -5.1988      2.00000
     17      -5.1763      2.00000
     18      -5.1125      2.00000
     19      -5.1102      2.00000
     20      -4.9841      2.00000
     21      -4.8898      2.00000
     22      -4.8520      2.00000
     23      -4.6576      2.00000
     24      -4.5544      2.00000
     25      -4.4729      2.00000
     26      -4.4461      2.00000
     27      -4.4075      2.00000
     28      -4.3647      2.00000
     29      -4.2746      2.00000
     30      -4.2535      2.00000
     31      -4.2310      2.00000
     32      -4.1728      2.00000
     33      -4.1328      2.00000
     34      -4.0749      2.00000
     35      -4.0566      2.00000
     36      -3.9688      2.00000
     37      -3.9332      2.00000
     38      -3.9184      2.00000
     39      -3.8964      2.00000
     40      -3.8728      2.00000
     41      -3.8078      2.00000
     42      -3.7391      2.00000
     43      -3.7126      2.00000
     44      -3.7029      2.00000
     45      -3.6375      2.00000
     46      -3.6312      2.00000
     47      -3.5720      2.00000
     48      -3.5372      2.00000
     49      -3.4960      2.00000
     50      -3.4503      2.00000
     51      -3.4301      2.00000
     52      -3.3893      2.00000
     53      -3.2262      2.00000
     54      -3.2211      2.00000
     55      -3.1971      2.00000
     56      -3.1828      2.00000
     57      -3.1225      2.00000
     58      -3.1204      2.00000
     59      -3.0968      2.00000
     60      -3.0572      2.00000
     61      -3.0371      2.00000
     62      -3.0166      2.00000
     63      -2.9188      2.00000
     64      -2.8872      2.00000
     65      -2.8870      2.00000
     66      -2.8467      2.00000
     67      -2.8016      2.00000
     68      -2.7561      2.00000
     69      -2.4254      2.00000
     70      -1.4558      1.97365
     71      -1.3701      1.56704
     72      -1.2595      0.67924
     73      -0.5735     -0.00000
     74      -0.2549     -0.00000
     75      -0.2003     -0.00000
     76       1.0485     -0.00000
     77       1.0673     -0.00000
     78       1.5727     -0.00000
     79       2.3034     -0.00000
     80       2.7638     -0.00000
     81       3.4441     -0.00000
     82       3.7115     -0.00000
     83       4.0603     -0.00000
     84       4.1152     -0.00000
     85       4.2831      0.00000
     86       4.5688      0.00000
     87       5.1182      0.00000
     88       5.3461      0.00000

 k-point     5 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.7278      2.00000
      2     -11.1115      2.00000
      3      -8.6983      2.00000
      4      -8.4531      2.00000
      5      -8.4530      2.00000
      6      -7.3877      2.00000
      7      -7.3793      2.00000
      8      -7.2060      2.00000
      9      -5.9567      2.00000
     10      -5.9435      2.00000
     11      -5.8325      2.00000
     12      -5.2215      2.00000
     13      -5.2122      2.00000
     14      -5.1997      2.00000
     15      -5.0866      2.00000
     16      -5.0306      2.00000
     17      -5.0265      2.00000
     18      -4.8916      2.00000
     19      -4.8515      2.00000
     20      -4.8467      2.00000
     21      -4.8143      2.00000
     22      -4.7899      2.00000
     23      -4.7787      2.00000
     24      -4.7426      2.00000
     25      -4.7115      2.00000
     26      -4.6856      2.00000
     27      -4.6257      2.00000
     28      -4.5057      2.00000
     29      -4.4512      2.00000
     30      -4.4216      2.00000
     31      -4.3902      2.00000
     32      -4.3484      2.00000
     33      -4.3126      2.00000
     34      -4.2829      2.00000
     35      -4.2175      2.00000
     36      -4.1402      2.00000
     37      -4.1376      2.00000
     38      -4.0863      2.00000
     39      -4.0302      2.00000
     40      -4.0191      2.00000
     41      -3.8516      2.00000
     42      -3.8410      2.00000
     43      -3.8356      2.00000
     44      -3.8347      2.00000
     45      -3.7980      2.00000
     46      -3.6288      2.00000
     47      -3.5439      2.00000
     48      -3.4788      2.00000
     49      -3.4613      2.00000
     50      -3.4502      2.00000
     51      -3.4219      2.00000
     52      -3.3665      2.00000
     53      -3.3176      2.00000
     54      -3.3173      2.00000
     55      -3.3037      2.00000
     56      -3.1864      2.00000
     57      -3.1279      2.00000
     58      -3.0947      2.00000
     59      -3.0469      2.00000
     60      -3.0277      2.00000
     61      -3.0273      2.00000
     62      -2.9953      2.00000
     63      -2.9769      2.00000
     64      -2.9692      2.00000
     65      -2.9559      2.00000
     66      -2.9180      2.00000
     67      -2.9092      2.00000
     68      -2.8982      2.00000
     69      -2.6906      2.00000
     70      -2.6647      2.00000
     71      -2.0890      2.00000
     72      -0.7383     -0.00055
     73      -0.7343     -0.00049
     74       0.5726     -0.00000
     75       1.0591     -0.00000
     76       1.0798     -0.00000
     77       2.3027     -0.00000
     78       2.4122     -0.00000
     79       2.4505     -0.00000
     80       2.8631     -0.00000
     81       2.9763     -0.00000
     82       3.7045     -0.00000
     83       3.7173     -0.00000
     84       4.7475      0.00000
     85       4.8457      0.00000
     86       4.9930      0.00000
     87       5.0684      0.00000
     88       5.3700      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
 10.250  13.632   0.000   0.022  -0.000  -0.000  -0.068   0.000
 13.632  18.129   0.000   0.029  -0.000  -0.000  -0.091   0.000
  0.000   0.000  -4.375  -0.000   0.000   8.569   0.000  -0.000
  0.022   0.029  -0.000  -4.421  -0.000   0.000   8.641   0.000
 -0.000  -0.000   0.000  -0.000  -4.375  -0.000   0.000   8.569
 -0.000  -0.000   8.569   0.000  -0.000 -18.920  -0.000   0.000
 -0.068  -0.091   0.000   8.641   0.000  -0.000 -19.030  -0.000
  0.000   0.000  -0.000   0.000   8.569   0.000  -0.000 -18.920
 total augmentation occupancy for first ion, spin component:           1
  7.720  -3.528   0.000   1.770   0.000   0.000   0.333   0.000
 -3.528   1.917  -0.000  -1.302  -0.000  -0.000  -0.204  -0.000
  0.000  -0.000   0.963  -0.000  -0.000   0.063  -0.000  -0.000
  1.770  -1.302  -0.000   2.206   0.000  -0.000   0.219   0.000
  0.000  -0.000  -0.000   0.000   0.963  -0.000  -0.000   0.063
  0.000  -0.000   0.063  -0.000  -0.000   0.004  -0.000  -0.000
  0.333  -0.204  -0.000   0.219  -0.000  -0.000   0.030  -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    0.3192: real time    0.3192
    FORLOC:  cpu time    0.0250: real time    0.0250
    FORNL :  cpu time    1.1509: real time    1.1510
    STRESS:  cpu time    3.4177: real time    3.4197
    FORCOR:  cpu time    0.2553: real time    0.2553
    FORHAR:  cpu time    0.0811: real time    0.0811
    MIXING:  cpu time    0.0101: real time    0.0101
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   216.42572   216.42572   216.42572
  Ewald   77449.34252 77449.34252-86136.40739    -0.00000    -0.00000    -0.00000
  Hartree 81849.36924 81849.36918-78777.03984     0.00006    -0.00000    -0.00000
  E(xc)    -814.31384  -814.31381  -814.71219    -0.00002     0.00000     0.00000
  Local  ************************163410.53494     0.00035     0.00001     0.00000
  n-local  -280.08535  -280.08540  -293.48404     0.00004    -0.00000     0.00000
  augment  1141.30109  1141.30143  1144.66955    -0.00029     0.00000     0.00000
  Kinetic  1267.95351  1267.95346  1249.06812     0.00004    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.37990    -2.38012    -0.94512     0.00018     0.00000     0.00000
  in kB      -6.90607    -6.90672    -2.74258     0.00052     0.00000     0.00001
  external pressure =       -5.52 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
 -----------------------------------------------------------------------------------------------
   -.105E-05 0.220E-05 -.117E+04   0.516E-14 -.668E-14 0.115E+04   0.363E-06 0.161E-06 0.189E+02   0.284E-06 -.223E-05 0.499E-03
   -.106E+00 -.613E-01 0.302E+04   0.133E+00 0.766E-01 -.302E+04   -.831E-02 -.480E-02 -.193E+01   -.334E-03 -.183E-03 0.626E-02
   0.106E+00 -.613E-01 0.302E+04   -.133E+00 0.766E-01 -.302E+04   0.830E-02 -.480E-02 -.193E+01   0.339E-03 -.195E-03 0.625E-02
   0.691E-05 0.123E+00 0.302E+04   0.297E-11 -.153E+00 -.302E+04   -.371E-05 0.959E-02 -.193E+01   -.335E-05 0.384E-03 0.627E-02
   -.500E-05 0.370E-05 0.302E+04   0.299E-11 0.193E-11 -.302E+04   0.314E-05 0.262E-05 -.187E+01   0.348E-05 -.532E-05 0.685E-02
   0.923E-05 -.341E+01 0.270E+03   -.438E-11 0.296E+01 -.270E+03   0.647E-05 0.346E+00 -.546E+00   -.189E-04 0.369E-02 -.863E-02
   -.135E-04 -.136E-04 0.267E+03   -.465E-11 -.272E-11 -.266E+03   -.642E-05 -.471E-05 0.134E+00   0.189E-04 0.174E-04 -.368E-02
   0.296E+01 0.171E+01 0.270E+03   -.257E+01 -.148E+01 -.270E+03   -.300E+00 -.173E+00 -.546E+00   -.317E-02 -.184E-02 -.863E-02
   -.296E+01 0.171E+01 0.270E+03   0.257E+01 -.148E+01 -.270E+03   0.300E+00 -.173E+00 -.546E+00   0.317E-02 -.186E-02 -.863E-02
   0.132E-04 0.197E-04 -.236E+04   0.152E-11 0.727E-12 0.236E+04   0.764E-06 0.353E-05 0.145E+01   -.170E-04 -.246E-04 0.759E-02
   -.127E-04 0.101E+00 -.252E+04   0.152E-11 0.726E-12 0.251E+04   -.103E-04 -.635E-01 0.336E+01   0.197E-04 -.132E-02 0.546E-02
   0.874E-01 -.505E-01 -.252E+04   0.154E-11 0.730E-12 0.251E+04   -.550E-01 0.318E-01 0.336E+01   -.113E-02 0.679E-03 0.546E-02
   -.874E-01 -.505E-01 -.252E+04   0.155E-11 0.725E-12 0.251E+04   0.550E-01 0.318E-01 0.336E+01   0.113E-02 0.670E-03 0.545E-02
   0.345E-06 0.162E-05 -.204E+04   -.195E-14 0.632E-15 0.210E+04   0.528E-06 0.361E-06 -.606E+02   -.409E-06 -.176E-05 -.341E-02
 -----------------------------------------------------------------------------------------------
   -.845E-05 -.209E-05 0.393E+02   0.166E-13 0.132E-13 -.909E-12   -.186E-04 -.994E-05 -.393E+02   0.113E-04 0.430E-05 0.171E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     16.04156         0.000001      0.000001     -0.942616
      1.28340      0.74097     10.00000         0.017900      0.010335      0.058246
      3.85020      0.74097     10.00000        -0.017898      0.010334      0.058246
      2.56680      2.96388     10.00000         0.000001     -0.020667      0.058246
      5.13360      2.96388     10.00000         0.000003      0.000002      0.139894
      5.13360      1.48194     12.09578        -0.000002     -0.099855      0.078625
      2.56680      1.48194     12.09578         0.000000     -0.000000      0.211728
      6.41699      3.70485     12.09578         0.086477      0.049928      0.078625
      3.85020      3.70485     12.09578        -0.086478      0.049926      0.078625
      0.00000      0.00000     14.19156        -0.000002     -0.000001      0.118703
      2.56680      0.00000     14.19156        -0.000002      0.036089     -0.311223
      1.28340      2.22291     14.19156         0.031253     -0.018047     -0.311223
      3.85020      2.22291     14.19156        -0.031255     -0.018045     -0.311225
      0.00000      0.00000     17.19156         0.000002      0.000001      0.995348
 -----------------------------------------------------------------------------------
    total drift:                               -0.000016     -0.000008      0.003120


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -56.06081150 eV

  energy  without entropy=      -56.00612643  energy(sigma->0) =      -56.04258314
 


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


    POTLOK:  cpu time    0.5813: real time    0.5823


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


 writing wavefunctions
     LOOP+:  cpu time  155.5228: real time  155.6539
    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):      161.649
                            User time (sec):      159.698
                          System time (sec):        1.950
                         Elapsed time (sec):      162.170
  
                   Maximum memory used (kb):      315136.
                   Average memory used (kb):           0.
  
                          Minor page faults:       300709
                          Major page faults:            0
                 Voluntary context switches:         4325
