 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Sep 27 2026 19:37:56) complex          
  
 executed on             LinuxIFC date 2026.10.27  20:53:26
 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 Cu 22Jun2005                  

 ----------------------------------------------------------------------------- 
|                                                                             |
|           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)             |
|                                                                             |
 ----------------------------------------------------------------------------- 


 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have switched on vdW-DFT.                                          |
|      This routine was written and supplied by Jiri Klimes.                  |
|      We recommed that you carefully read and cite the following             |
|      publication                                                            |
|      J. Klimes, D.R. Bowler, A. Michelides                                  |
|        J. Phys.: Cond Matt. 22 022201 (2010)                                |
|      J. Klimes, D.R. Bowler, A. Michelides                                  |
|        Phys. Rev. B. 83, 195131 (2011)                                      |
|      and references therein.                                                |
|                                                                             |
 ----------------------------------------------------------------------------- 

 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
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You enforced a specific xc-type in the INCAR file,                     |
|      a different type was found on the POTCAR file                          |
|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Cu 22Jun2005                  :
 energy of atom  1       EATOM=-1390.9808
 kinetic energy error for atom=    0.0036 (will be added to EATOM!!)
 
 
 POSCAR: Cu                                      
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =       17
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.167  0.167  0.413-   3 2.57   3 2.57   4 2.57   4 2.57   2 2.57   2 2.57   8 2.57   5 2.57
                             6 2.57
   2  0.667  0.167  0.413-   4 2.57   3 2.57   4 2.57   3 2.57   1 2.57   1 2.57   7 2.57   6 2.57
                             5 2.57
   3  0.167  0.667  0.413-   1 2.57   1 2.57   2 2.57   2 2.57   4 2.57   4 2.57   6 2.57   7 2.57
                             8 2.57
   4  0.667  0.667  0.413-   2 2.57   1 2.57   2 2.57   1 2.57   3 2.57   3 2.57   5 2.57   8 2.57
                             7 2.57
   5  0.833  0.333  0.500-   7 2.57   7 2.57   8 2.57   8 2.57   6 2.57   6 2.57   4 2.57   1 2.57
                            11 2.57   9 2.57  12 2.57   2 2.57
   6  0.333  0.333  0.500-   8 2.57   7 2.57   8 2.57   7 2.57   5 2.57   5 2.57   3 2.57   2 2.57
                            12 2.57  10 2.57  11 2.57   1 2.57
   7  0.833  0.833  0.500-   5 2.57   5 2.57   6 2.57   6 2.57   8 2.57   8 2.57   2 2.57   3 2.57
                             9 2.57  11 2.57  10 2.57   4 2.57
   8  0.333  0.833  0.500-   6 2.57   5 2.57   6 2.57   5 2.57   7 2.57   7 2.57   1 2.57   4 2.57
                            10 2.57  12 2.57   9 2.57   3 2.57
   9  0.000  0.000  0.587-  11 2.57  11 2.57  12 2.57  12 2.57  10 2.57  10 2.57   7 2.57   5 2.57
                             8 2.57
  10  0.500  0.000  0.587-  12 2.57  11 2.57  12 2.57  11 2.57   9 2.57   9 2.57   8 2.57   6 2.57
                             7 2.57
  11  0.000  0.500  0.587-   9 2.57   9 2.57  10 2.57  10 2.57  12 2.57  12 2.57   5 2.57   7 2.57
                             6 2.57
  12  0.500  0.500  0.587-  10 2.57   9 2.57  10 2.57   9 2.57  11 2.57  11 2.57   6 2.57   8 2.57
                             5 2.57
 

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=     80
   number of dos      NEDOS =    301   number of ions     NIONS =     12
   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 =              12
   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 =  Cu slab PBE seed no dipole              
 POSCAR =  Cu                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    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  =  587.0 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 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 =  63.55
  Ionic Valenz
   ZVAL   =  11.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =     132.0000    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     =   0.01
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.31E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      46.01       310.49
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.016062  1.920079 14.046409  1.032382
  Thomas-Fermi vector in A             =   2.149384
 
 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 =      T    correct potential (dipole corrections)
   IDIPOL =      3    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    BF    GGA type
   LEXCH   =    17    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

 vdW DFT:
   LUSE_VDW   =     T    switch on vdW DFT
   Zab_VDW    =******    correlation parameter
   PARAM1     =0.1234
   PARAM2     =1.0000
   PARAM3     =0.0000
   -- rVV10 --
   BPARAM     = 6.3000
   CPARAM     = 0.0093

 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           14
 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


 
 old parameters found on file WAVECAR:
  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

 
 k-points in units of 2pi/SCALE and weight: Gamma                                   
   0.00000000  0.00000000  0.00000000       0.111
   0.06493175 -0.03748836  0.00000000       0.222
   0.00000000  0.07497673  0.00000000       0.222
   0.06493175  0.03748836  0.00000000       0.222
  -0.06493175  0.11246509  0.00000000       0.222
 
 k-points in reciprocal lattice and weights: Gamma                                   
   0.00000000  0.00000000  0.00000000       0.111
   0.33333333 -0.00000000  0.00000000       0.222
   0.00000000  0.33333333  0.00000000       0.222
   0.33333333  0.33333333  0.00000000       0.222
  -0.33333333  0.33333333  0.00000000       0.222
 
 position of ions in fractional coordinates (direct lattice) 
   0.16666667  0.16666667  0.41336726
   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
 
 position of ions in cartesian coordinates  (Angst):
   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
 


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


 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    96775. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      14767. kBytes
   fftplans  :      11586. kBytes
   grid      :      27110. kBytes
   one-center:        186. kBytes
   wavefun   :      13126. kBytes
 
     INWAV:  cpu time    0.4094: real time    0.5324
 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:
 number of electron     132.0000010 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    0.0013: real time    0.0013


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


vdW kernel read from vdw_kernel.bindat
  0.0000  0.2424  0.5071  0.7962  1.1119  1.4567  1.8333  2.2446  2.6937  3.1842
  3.7199  4.3049  4.9438  5.6415  6.4036  7.2358  8.1446  9.1372 10.2212 11.4050
 12.6979 14.1099 15.6519 17.3360 19.1751 21.1837 23.3773 25.7729 28.3892 31.2465
 34.3669 37.7748 41.4965 45.5611 50.0000
 
    POTLOK:  cpu time   10.3871: real time   10.3990
    SETDIJ:  cpu time    0.4518: real time    0.4536
     EDDAV:  cpu time    5.0179: real time    5.0261
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.2088: real time    0.2088
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   16.0722: real time   16.0942

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.3772753E+01  (-0.1321025E-04)
 number of electron     132.0000010 magnetization 
 augmentation part       84.9220026 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000057 electrons x Angstroem
 Tr[quadrupol]      -609.864263

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


 Broyden mixing:
  rms(total) = 0.12125E-02    rms(broyden)= 0.12102E-02
  rms(prec ) = 0.13642E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73786192
  Ewald energy   TEWEN  =     66067.29846558
  -Hartree energ DENC   =    -81722.80232937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       542.80814830
  PAW double counting   =     15694.95953820   -16996.18641431
  entropy T*S    EENTRO =        -0.07453785
  eigenvalues    EBANDS =      -607.84000562
  atomic energy  EATOM  =     16827.32651998
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.77275318 eV

  energy without entropy =       -3.69821533  energy(sigma->0) =       -3.74790723


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




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


    POTLOK:  cpu time    9.8396: real time    9.8494
    SETDIJ:  cpu time    0.4531: real time    0.4531
     EDDAV:  cpu time    4.8734: real time    4.8799
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.2008: real time    0.2028
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time   15.3743: real time   15.3926

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1923858E-02  (-0.1249448E-04)
 number of electron     132.0000010 magnetization 
 augmentation part       84.9247797 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000008 electrons x Angstroem
 Tr[quadrupol]      -609.862103

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


 Broyden mixing:
  rms(total) = 0.50373E-03    rms(broyden)= 0.50046E-03
  rms(prec ) = 0.53420E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8538
  0.8538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73786192
  Ewald energy   TEWEN  =     66067.29846558
  -Hartree energ DENC   =    -81722.63256143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       542.80618668
  PAW double counting   =     15694.91658998   -16996.13749062
  entropy T*S    EENTRO =        -0.07435741
  eigenvalues    EBANDS =      -608.01204400
  atomic energy  EATOM  =     16827.32651998
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.77082932 eV

  energy without entropy =       -3.69647191  energy(sigma->0) =       -3.74604352


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




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


    POTLOK:  cpu time    9.8450: real time    9.8576
    SETDIJ:  cpu time    0.4536: real time    0.4547
     EDDAV:  cpu time    3.8472: real time    3.8503
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.2054: real time    0.2054
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time   14.3583: real time   14.3752

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) : 0.1044280E-05  (-0.1485506E-05)
 number of electron     132.0000010 magnetization 
 augmentation part       84.9250138 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000057 electrons x Angstroem
 Tr[quadrupol]      -609.861686

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


 Broyden mixing:
  rms(total) = 0.40522E-03    rms(broyden)= 0.40501E-03
  rms(prec ) = 0.43174E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0725
  1.0725  1.0725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73786192
  Ewald energy   TEWEN  =     66067.29846558
  -Hartree energ DENC   =    -81722.61413894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       542.80621242
  PAW double counting   =     15694.89237566   -16996.11304633
  entropy T*S    EENTRO =        -0.07436212
  eigenvalues    EBANDS =      -608.03071644
  atomic energy  EATOM  =     16827.32651998
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.77082828 eV

  energy without entropy =       -3.69646615  energy(sigma->0) =       -3.74604090


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




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


    POTLOK:  cpu time    9.7436: real time    9.7505
    SETDIJ:  cpu time    0.4528: real time    0.4556
     EDDAV:  cpu time    2.2277: real time    2.2321
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time   12.4246: real time   12.4388

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.3338573E-06  (-0.2062110E-06)
 number of electron     132.0000010 magnetization 
 augmentation part       84.9250138 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000067 electrons x Angstroem
 Tr[quadrupol]      -609.861601

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


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73786192
  Ewald energy   TEWEN  =     66067.29846558
  -Hartree energ DENC   =    -81722.61270226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       542.80639518
  PAW double counting   =     15694.87146146   -16996.09307699
  entropy T*S    EENTRO =        -0.07436817
  eigenvalues    EBANDS =      -608.03138463
  atomic energy  EATOM  =     16827.32651998
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.77082794 eV

  energy without entropy =       -3.69645977  energy(sigma->0) =       -3.74603855


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




 average (electrostatic) potential at core
  the test charge radii are     0.9430
  (the norm of the test charge is              1.0000)
       1 -72.9515       2 -72.9515       3 -72.9515       4 -72.9515       5 -73.1144
       6 -73.1144       7 -73.1144       8 -73.1144       9 -72.9522      10 -72.9521
      11 -72.9522      12 -72.9522
 
 
 
 E-fermi :  -1.7685     XC(G=0):  -4.3089     alpha+bet : -3.4458


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1896      2.00000
      2      -8.2897      2.00000
      3      -6.8383      2.00000
      4      -6.3945      2.00000
      5      -6.3945      2.00000
      6      -6.3945      2.00000
      7      -6.2410      2.00000
      8      -6.2410      2.00000
      9      -6.2410      2.00000
     10      -5.8710      2.00000
     11      -5.8710      2.00000
     12      -5.8710      2.00000
     13      -5.8611      2.00000
     14      -5.8611      2.00000
     15      -5.8611      2.00000
     16      -5.2052      2.00000
     17      -5.2052      2.00000
     18      -5.2052      2.00000
     19      -4.8625      2.00000
     20      -4.8625      2.00000
     21      -4.8625      2.00000
     22      -4.7914      2.00000
     23      -4.7172      2.00000
     24      -4.7131      2.00000
     25      -4.7131      2.00000
     26      -4.5961      2.00000
     27      -4.5961      2.00000
     28      -4.5449      2.00000
     29      -4.5449      2.00000
     30      -4.5449      2.00000
     31      -4.5034      2.00000
     32      -4.5034      2.00000
     33      -4.3314      2.00000
     34      -4.3314      2.00000
     35      -4.3314      2.00000
     36      -3.9493      2.00000
     37      -3.9493      2.00000
     38      -3.9372      2.00000
     39      -3.9372      2.00000
     40      -3.9372      2.00000
     41      -3.9106      2.00000
     42      -3.9106      2.00000
     43      -3.9106      2.00000
     44      -3.7033      2.00000
     45      -3.7033      2.00000
     46      -3.5294      2.00000
     47      -3.5294      2.00000
     48      -3.5294      2.00000
     49      -3.4875      2.00000
     50      -3.4875      2.00000
     51      -3.4875      2.00000
     52      -3.4741      2.00000
     53      -3.4741      2.00000
     54      -3.3974      2.00000
     55      -3.3974      2.00000
     56      -3.3974      2.00000
     57      -3.2911      2.00000
     58      -3.2843      2.00000
     59      -3.2843      2.00000
     60      -3.2843      2.00000
     61      -3.2660      2.00000
     62      -3.2660      2.00000
     63      -3.2660      2.00000
     64      -1.7899      1.17987
     65      -1.6489      0.16206
     66      -1.6489      0.16205
     67      -1.6489      0.16196
     68      -0.5762     -0.00000
     69      -0.5762     -0.00000
     70      -0.5762     -0.00000
     71      -0.1348     -0.00000
     72      -0.1348     -0.00000
     73      -0.1348     -0.00000
     74       2.0337     -0.00000
     75       2.4662     -0.00000
     76       2.6361     -0.00000
     77       2.6362     -0.00000
     78       2.6362     -0.00000
     79       3.3594     -0.00000
     80       3.8023      0.00000

 k-point     2 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3344      2.00000
      2      -7.5075      2.00000
      3      -7.2805      2.00000
      4      -6.3180      2.00000
      5      -6.2586      2.00000
      6      -6.2004      2.00000
      7      -6.2004      2.00000
      8      -5.9820      2.00000
      9      -5.9820      2.00000
     10      -5.7945      2.00000
     11      -5.6729      2.00000
     12      -5.6729      2.00000
     13      -5.5457      2.00000
     14      -5.4743      2.00000
     15      -5.4742      2.00000
     16      -5.1889      2.00000
     17      -5.1889      2.00000
     18      -5.1317      2.00000
     19      -5.0759      2.00000
     20      -4.9467      2.00000
     21      -4.9081      2.00000
     22      -4.9080      2.00000
     23      -4.8085      2.00000
     24      -4.8031      2.00000
     25      -4.6981      2.00000
     26      -4.6981      2.00000
     27      -4.6456      2.00000
     28      -4.5668      2.00000
     29      -4.5325      2.00000
     30      -4.5325      2.00000
     31      -4.5311      2.00000
     32      -4.4632      2.00000
     33      -4.4543      2.00000
     34      -4.4118      2.00000
     35      -4.2887      2.00000
     36      -4.2887      2.00000
     37      -4.2728      2.00000
     38      -4.2392      2.00000
     39      -4.2238      2.00000
     40      -4.1795      2.00000
     41      -4.1795      2.00000
     42      -4.0877      2.00000
     43      -4.0602      2.00000
     44      -4.0361      2.00000
     45      -4.0361      2.00000
     46      -3.9949      2.00000
     47      -3.9607      2.00000
     48      -3.7893      2.00000
     49      -3.7893      2.00000
     50      -3.7492      2.00000
     51      -3.7173      2.00000
     52      -3.7077      2.00000
     53      -3.7008      2.00000
     54      -3.6801      2.00000
     55      -3.6801      2.00000
     56      -3.6238      2.00000
     57      -3.5882      2.00000
     58      -3.4930      2.00000
     59      -3.4930      2.00000
     60      -3.4667      2.00000
     61      -3.4428      2.00000
     62      -3.3682      2.00000
     63      -3.3682      2.00000
     64      -3.0439      2.00000
     65      -2.3182      2.00071
     66      -1.8123      1.36086
     67      -1.8123      1.36081
     68      -0.6627     -0.00000
     69      -0.6627     -0.00000
     70      -0.4191     -0.00000
     71      -0.2843     -0.00000
     72       1.6086     -0.00000
     73       1.6086     -0.00000
     74       2.6760     -0.00000
     75       2.7891     -0.00000
     76       3.3406     -0.00000
     77       3.5174     -0.00000
     78       3.5174     -0.00000
     79       4.1857      0.00000
     80       4.7432      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3344      2.00000
      2      -7.5075      2.00000
      3      -7.2805      2.00000
      4      -6.3180      2.00000
      5      -6.2586      2.00000
      6      -6.2004      2.00000
      7      -6.2004      2.00000
      8      -5.9820      2.00000
      9      -5.9820      2.00000
     10      -5.7945      2.00000
     11      -5.6729      2.00000
     12      -5.6729      2.00000
     13      -5.5457      2.00000
     14      -5.4743      2.00000
     15      -5.4742      2.00000
     16      -5.1889      2.00000
     17      -5.1889      2.00000
     18      -5.1317      2.00000
     19      -5.0759      2.00000
     20      -4.9467      2.00000
     21      -4.9081      2.00000
     22      -4.9080      2.00000
     23      -4.8085      2.00000
     24      -4.8031      2.00000
     25      -4.6981      2.00000
     26      -4.6981      2.00000
     27      -4.6456      2.00000
     28      -4.5668      2.00000
     29      -4.5325      2.00000
     30      -4.5325      2.00000
     31      -4.5311      2.00000
     32      -4.4632      2.00000
     33      -4.4543      2.00000
     34      -4.4118      2.00000
     35      -4.2887      2.00000
     36      -4.2887      2.00000
     37      -4.2728      2.00000
     38      -4.2392      2.00000
     39      -4.2238      2.00000
     40      -4.1795      2.00000
     41      -4.1795      2.00000
     42      -4.0877      2.00000
     43      -4.0602      2.00000
     44      -4.0361      2.00000
     45      -4.0361      2.00000
     46      -3.9949      2.00000
     47      -3.9607      2.00000
     48      -3.7893      2.00000
     49      -3.7893      2.00000
     50      -3.7492      2.00000
     51      -3.7173      2.00000
     52      -3.7077      2.00000
     53      -3.7008      2.00000
     54      -3.6801      2.00000
     55      -3.6801      2.00000
     56      -3.6238      2.00000
     57      -3.5882      2.00000
     58      -3.4930      2.00000
     59      -3.4930      2.00000
     60      -3.4667      2.00000
     61      -3.4428      2.00000
     62      -3.3682      2.00000
     63      -3.3682      2.00000
     64      -3.0439      2.00000
     65      -2.3182      2.00071
     66      -1.8123      1.36086
     67      -1.8123      1.36081
     68      -0.6627     -0.00000
     69      -0.6627     -0.00000
     70      -0.4191     -0.00000
     71      -0.2843     -0.00000
     72       1.6086     -0.00000
     73       1.6086     -0.00000
     74       2.6760     -0.00000
     75       2.7891     -0.00000
     76       3.3406     -0.00000
     77       3.5174     -0.00000
     78       3.5174     -0.00000
     79       4.1857      0.00000
     80       4.7432      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3344      2.00000
      2      -7.5075      2.00000
      3      -7.2805      2.00000
      4      -6.3180      2.00000
      5      -6.2586      2.00000
      6      -6.2004      2.00000
      7      -6.2004      2.00000
      8      -5.9820      2.00000
      9      -5.9820      2.00000
     10      -5.7945      2.00000
     11      -5.6729      2.00000
     12      -5.6729      2.00000
     13      -5.5458      2.00000
     14      -5.4742      2.00000
     15      -5.4742      2.00000
     16      -5.1889      2.00000
     17      -5.1889      2.00000
     18      -5.1317      2.00000
     19      -5.0759      2.00000
     20      -4.9467      2.00000
     21      -4.9081      2.00000
     22      -4.9081      2.00000
     23      -4.8085      2.00000
     24      -4.8030      2.00000
     25      -4.6981      2.00000
     26      -4.6981      2.00000
     27      -4.6456      2.00000
     28      -4.5668      2.00000
     29      -4.5325      2.00000
     30      -4.5325      2.00000
     31      -4.5311      2.00000
     32      -4.4632      2.00000
     33      -4.4543      2.00000
     34      -4.4118      2.00000
     35      -4.2887      2.00000
     36      -4.2887      2.00000
     37      -4.2728      2.00000
     38      -4.2392      2.00000
     39      -4.2238      2.00000
     40      -4.1795      2.00000
     41      -4.1795      2.00000
     42      -4.0877      2.00000
     43      -4.0602      2.00000
     44      -4.0361      2.00000
     45      -4.0361      2.00000
     46      -3.9949      2.00000
     47      -3.9607      2.00000
     48      -3.7893      2.00000
     49      -3.7893      2.00000
     50      -3.7492      2.00000
     51      -3.7173      2.00000
     52      -3.7077      2.00000
     53      -3.7008      2.00000
     54      -3.6801      2.00000
     55      -3.6801      2.00000
     56      -3.6238      2.00000
     57      -3.5882      2.00000
     58      -3.4930      2.00000
     59      -3.4930      2.00000
     60      -3.4667      2.00000
     61      -3.4428      2.00000
     62      -3.3682      2.00000
     63      -3.3682      2.00000
     64      -3.0439      2.00000
     65      -2.3182      2.00071
     66      -1.8123      1.36078
     67      -1.8123      1.36078
     68      -0.6627     -0.00000
     69      -0.6627     -0.00000
     70      -0.4191     -0.00000
     71      -0.2843     -0.00000
     72       1.6085     -0.00000
     73       1.6085     -0.00000
     74       2.6760     -0.00000
     75       2.7891     -0.00000
     76       3.3406     -0.00000
     77       3.5174     -0.00000
     78       3.5174     -0.00000
     79       4.1857      0.00000
     80       4.7432      0.00000

 k-point     5 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8120      2.00000
      2      -7.8120      2.00000
      3      -7.8120      2.00000
      4      -6.3860      2.00000
      5      -6.3860      2.00000
      6      -6.3860      2.00000
      7      -5.6116      2.00000
      8      -5.5575      2.00000
      9      -5.5573      2.00000
     10      -5.5449      2.00000
     11      -5.5449      2.00000
     12      -5.5449      2.00000
     13      -5.3515      2.00000
     14      -5.3513      2.00000
     15      -5.3307      2.00000
     16      -5.3307      2.00000
     17      -5.3307      2.00000
     18      -5.1213      2.00000
     19      -5.1213      2.00000
     20      -5.1213      2.00000
     21      -4.9886      2.00000
     22      -4.9886      2.00000
     23      -4.9886      2.00000
     24      -4.8525      2.00000
     25      -4.8396      2.00000
     26      -4.8396      2.00000
     27      -4.8396      2.00000
     28      -4.8228      2.00000
     29      -4.8228      2.00000
     30      -4.8228      2.00000
     31      -4.6095      2.00000
     32      -4.6089      2.00000
     33      -4.5783      2.00000
     34      -4.5497      2.00000
     35      -4.4072      2.00000
     36      -4.4072      2.00000
     37      -4.4072      2.00000
     38      -4.4055      2.00000
     39      -4.4055      2.00000
     40      -4.4055      2.00000
     41      -4.1231      2.00000
     42      -4.1231      2.00000
     43      -4.1231      2.00000
     44      -3.9986      2.00000
     45      -3.9984      2.00000
     46      -3.9395      2.00000
     47      -3.9395      2.00000
     48      -3.9395      2.00000
     49      -3.8567      2.00000
     50      -3.8567      2.00000
     51      -3.8567      2.00000
     52      -3.6445      2.00000
     53      -3.6445      2.00000
     54      -3.6445      2.00000
     55      -3.5876      2.00000
     56      -3.5872      2.00000
     57      -3.5341      2.00000
     58      -3.5341      2.00000
     59      -3.5341      2.00000
     60      -3.5202      2.00000
     61      -3.5083      2.00000
     62      -3.5083      2.00000
     63      -3.5083      2.00000
     64      -3.1544      2.00000
     65      -3.1544      2.00000
     66      -3.1544      2.00000
     67      -0.9704     -0.00000
     68      -0.9704     -0.00000
     69      -0.9704     -0.00000
     70       1.8118     -0.00000
     71       1.8118     -0.00000
     72       1.8118     -0.00000
     73       1.9614     -0.00000
     74       1.9615     -0.00000
     75       2.3347     -0.00000
     76       2.9885     -0.00000
     77       4.2908      0.00000
     78       4.2909      0.00000
     79       4.3233      0.00000
     80       4.3233      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
 -9.620  -0.000   0.000  -0.002   0.000   0.378   0.000  -0.000
 -0.000  -9.572  -0.000  -0.000  -0.002   0.000   0.336   0.000
  0.000  -0.000  -9.563  -0.000   0.000  -0.000   0.000   0.327
 -0.002  -0.000  -0.000  -9.572  -0.000   0.001   0.000   0.000
  0.000  -0.002   0.000  -0.000  -9.620  -0.000   0.001  -0.000
  0.378   0.000  -0.000   0.001  -0.000   6.700  -0.000   0.000
  0.000   0.336   0.000   0.000   0.001  -0.000   6.724  -0.000
 -0.000   0.000   0.327   0.000  -0.000   0.000  -0.000   6.733
  0.001   0.000   0.000   0.336   0.000  -0.000  -0.000  -0.000
 -0.000   0.001  -0.000   0.000   0.378   0.000  -0.000   0.000
 -0.000   0.000  -0.012   0.000  -0.000   0.000  -0.000  -0.001
 -0.000   0.000  -0.022   0.000  -0.000   0.000  -0.000  -0.002
  0.000  -0.003  -0.000   0.000   0.000  -0.000   0.013   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.016
  0.000   0.000  -0.000  -0.003   0.000   0.001  -0.000   0.000
  0.000  -0.003  -0.000   0.000   0.000   0.000   0.017  -0.000
  0.000   0.000   0.002   0.000   0.000  -0.000   0.000   0.021
  0.000   0.000  -0.000  -0.003   0.000   0.001  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.908  -0.000   0.000  -0.004   0.000  -0.025  -0.000   0.000   0.004   0.000  -0.000   0.000  -0.000   0.000   0.005   0.000
 -0.000   1.929  -0.000  -0.000  -0.004  -0.000  -0.041   0.000  -0.000   0.005   0.000  -0.000   0.006  -0.000   0.000  -0.007
  0.000  -0.000   1.924  -0.000   0.000   0.000   0.000  -0.036   0.000   0.000   0.014   0.006   0.000   0.042   0.000  -0.000
 -0.004  -0.000  -0.000   1.929  -0.000   0.005  -0.000   0.000  -0.041  -0.000   0.000  -0.000   0.000  -0.000   0.006  -0.000
  0.000  -0.004   0.000  -0.000   1.908   0.000   0.004   0.000  -0.000  -0.025  -0.000   0.000   0.005   0.000  -0.000  -0.000
 -0.025  -0.000   0.000   0.005   0.000   0.013   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.002  -0.000
 -0.000  -0.041   0.000  -0.000   0.004   0.000   0.010   0.000   0.000   0.000   0.000   0.000   0.016   0.000  -0.000  -0.001
  0.000   0.000  -0.036   0.000   0.000   0.000   0.000   0.013   0.000   0.000  -0.043   0.003  -0.000   0.022  -0.000   0.000
  0.004  -0.000   0.000  -0.041  -0.000   0.000   0.000   0.000   0.010   0.000   0.000   0.000  -0.000   0.000   0.016   0.000
  0.000   0.005   0.000  -0.000  -0.025  -0.000   0.000   0.000   0.000   0.013  -0.000   0.000   0.002  -0.000   0.000  -0.000
 -0.000   0.000   0.014   0.000  -0.000  -0.000   0.000  -0.043   0.000  -0.000   1.739  -0.150  -0.000   0.122  -0.000   0.000
  0.000  -0.000   0.006  -0.000   0.000   0.000   0.000   0.003   0.000   0.000  -0.150   0.018   0.000  -0.022   0.000  -0.000
 -0.000   0.006   0.000   0.000   0.005   0.000   0.016  -0.000  -0.000   0.002  -0.000   0.000   0.195   0.000  -0.000  -0.014
  0.000  -0.000   0.042  -0.000   0.000  -0.000   0.000   0.022   0.000  -0.000   0.122  -0.022   0.000   0.127   0.000   0.000
  0.005   0.000   0.000   0.006  -0.000   0.002  -0.000  -0.000   0.016   0.000  -0.000   0.000  -0.000   0.000   0.195   0.000
  0.000  -0.007  -0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.014   0.000   0.000   0.001
 -0.000   0.000  -0.011   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.017   0.002  -0.000  -0.009  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.007   0.000  -0.000   0.000   0.000  -0.001  -0.000   0.000  -0.000   0.000   0.000  -0.014  -0.000


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


    CHARGE:  cpu time    0.2824: real time    0.2835
    FORLOC:  cpu time    0.0176: real time    0.0176
    FORNL :  cpu time    0.9739: real time    0.9742
    STRESS:  cpu time    2.0512: real time    2.0526
    FORCOR:  cpu time    9.9834: real time    9.9998
    FORHAR:  cpu time    0.0656: real time    0.0656
    MIXING:  cpu time    0.0078: real time    0.0078
    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   190.73786   190.73786   190.73786
  Ewald   74795.58703 74795.58703-83523.88336    -0.00000    -0.00000    -0.00000
  Hartree 78897.89838 78897.89968-76073.22147    -0.00113    -0.00000    -0.00000
  E(xc)    -804.72702  -804.72674  -806.37982    -0.00025     0.00000     0.00000
  Local  ************************158247.56843     0.00262    -0.00002    -0.00003
  n-local  -262.25706  -262.25731  -266.65096     0.00020     0.00002     0.00005
  augment  1144.75069  1144.75117  1154.25928    -0.00040    -0.00003    -0.00005
  Kinetic  1064.99741  1064.99721  1078.53899     0.00018    -0.00003    -0.00005
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.54714    -0.54857     0.96895     0.00124    -0.00005    -0.00009
  in kB      -1.58771    -1.59186     2.81173     0.00359    -0.00015    -0.00026
  external pressure =       -0.12 kB  Pullay stress =        0.00 kB


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

  length of vectors
     5.133595231  5.133595231 24.191562954     0.224930188  0.224930188  0.041336726


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.237E-02 0.140E-02 0.283E+04   0.295E-11 0.193E-11 -.282E+04   0.350E-02 0.201E-02 -.176E+01   -.611E-02 -.356E-02 0.470E-02
   0.232E-02 0.136E-02 0.283E+04   0.295E-11 0.194E-11 -.282E+04   0.348E-02 0.201E-02 -.176E+01   -.604E-02 -.352E-02 0.466E-02
   0.230E-02 0.131E-02 0.283E+04   0.299E-11 0.192E-11 -.282E+04   0.348E-02 0.201E-02 -.176E+01   -.602E-02 -.345E-02 0.473E-02
   0.238E-02 0.135E-02 0.283E+04   0.299E-11 0.192E-11 -.282E+04   0.349E-02 0.201E-02 -.176E+01   -.611E-02 -.350E-02 0.473E-02
   -.237E-02 -.138E-02 0.351E-01   -.452E-11 -.266E-11 0.114E-12   -.346E-02 -.200E-02 0.205E-03   0.610E-02 0.353E-02 -.359E-01
   -.238E-02 -.137E-02 0.351E-01   -.452E-11 -.266E-11 0.114E-12   -.346E-02 -.200E-02 0.203E-03   0.610E-02 0.352E-02 -.358E-01
   -.236E-02 -.137E-02 0.351E-01   -.448E-11 -.266E-11 -.341E-12   -.345E-02 -.200E-02 0.204E-03   0.608E-02 0.352E-02 -.359E-01
   -.238E-02 -.136E-02 0.350E-01   -.447E-11 -.266E-11 -.341E-12   -.346E-02 -.199E-02 0.205E-03   0.610E-02 0.351E-02 -.358E-01
   0.310E-04 0.679E-04 -.283E+04   0.152E-11 0.726E-12 0.282E+04   0.215E-06 0.672E-05 0.176E+01   -.158E-04 -.663E-04 -.383E-01
   0.994E-04 0.105E-03 -.283E+04   0.152E-11 0.726E-12 0.282E+04   0.136E-04 0.153E-04 0.176E+01   -.979E-04 -.114E-03 -.383E-01
   0.102E-03 0.177E-04 -.283E+04   0.156E-11 0.728E-12 0.282E+04   0.136E-04 0.712E-05 0.176E+01   -.105E-03 -.170E-04 -.382E-01
   0.381E-04 -.290E-04 -.283E+04   0.156E-11 0.725E-12 0.282E+04   0.124E-04 -.852E-05 0.176E+01   -.309E-04 0.466E-04 -.383E-01
 -----------------------------------------------------------------------------------------------
   0.149E-03 0.992E-04 0.272E+00   0.549E-13 -.858E-14 0.000E+00   0.156E-03 0.820E-04 0.580E-02   -.150E-03 -.980E-04 -.278E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.28340      0.74097     10.00000        -0.000256     -0.000146     -0.056407
      3.85020      0.74097     10.00000        -0.000252     -0.000148     -0.056410
      2.56680      2.96388     10.00000        -0.000255     -0.000144     -0.056406
      5.13360      2.96388     10.00000        -0.000250     -0.000148     -0.056410
      5.13360      1.48194     12.09578         0.000251      0.000146     -0.000588
      2.56680      1.48194     12.09578         0.000251      0.000146     -0.000587
      6.41699      3.70485     12.09578         0.000252      0.000145     -0.000587
      3.85020      3.70485     12.09578         0.000251      0.000145     -0.000588
      0.00000      0.00000     14.19156         0.000003      0.000001      0.056998
      2.56680      0.00000     14.19156         0.000002      0.000000      0.056993
      1.28340      2.22291     14.19156        -0.000002      0.000001      0.056999
      3.85020      2.22291     14.19156         0.000007      0.000002      0.056993
 -----------------------------------------------------------------------------------
    total drift:                                0.000154      0.000083     -0.000052


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -3.77082794 eV

  energy  without entropy=       -3.69645977  energy(sigma->0) =       -3.74603855
 


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


 BEEFens 2000 ensemble energies
             -0.185516941302202E+03
             -0.160870777445859E+02
             -0.431740546019013E+02
              0.145728924537079E+03
             -0.700544611102570E+02
             -0.597588805368982E+02
             -0.127466998034356E+03
             -0.284695931124285E+03
             -0.138797084171440E+03
             -0.152879904359372E+03
             -0.124893479963116E+03
              0.182513373548001E+02
              0.375271353061947E+01
              0.116036968367531E+02
              0.966710364924973E+01
              0.148818649787926E+03
             -0.650607310437723E+02
             -0.572294928808086E+02
              0.510257895720392E+02
             -0.355728992873255E+03
              0.187388495128191E+03
             -0.847207682274579E+02
             -0.170223817310992E+02
             -0.391563028985640E+02
             -0.179494768612842E+02
             -0.164891793846374E+02
              0.275447385215756E+03
             -0.667213309210782E+02
             -0.268312412052751E+02
             -0.164663460400636E+03
              0.244843349742428E+03
             -0.445868520118705E+02
             -0.121082975086218E+03
              0.776994523330737E+02
             -0.144337727157485E+02
              0.606146397441830E+02
             -0.936655201074973E+01
              0.258027572764097E+02
              0.846179809282289E+02
             -0.323345971396648E+03
              0.172167366141414E+03
              0.416312484203506E+02
             -0.190785597113227E+02
             -0.108996649094021E+03
              0.345649760188955E+02
             -0.619611258639193E+02
              0.136743316117407E+03
              0.118232271097503E+03
             -0.871712769126766E+02
             -0.928141532233749E+02
             -0.922424697989682E+02
             -0.107691955130916E+03
              0.343072549928326E+02
             -0.157231898132937E+03
              0.441664190619581E+02
              0.192958104674106E+03
              0.218022096495408E+03
              0.114049312116507E+03
              0.514204619132711E+02
              0.872667022786407E+02
              0.285252177113262E+03
              0.661941814785355E+02
             -0.175883804184302E+03
             -0.388102586042694E+02
             -0.741505622203588E+02
              0.192096477667308E+03
             -0.240422057964071E+03
             -0.199177329543209E+03
             -0.856075300525454E+02
             -0.348194217984683E+02
             -0.139127550608415E+03
              0.857342754053582E+02
              0.282136822789078E+02
              0.424198351992422E+02
             -0.123062272684459E+03
             -0.111602674824702E+03
             -0.178934481543582E+03
              0.117688063915932E+03
             -0.103894908951849E+03
              0.827156177101674E+02
             -0.209105602447738E+02
             -0.922931451796487E+02
             -0.187896082029486E+03
             -0.539903424179104E+02
             -0.338005802889279E+02
             -0.515326215716230E+02
              0.125774045400604E+03
              0.226430262541424E+03
             -0.136544983279666E+03
             -0.255626357367412E+03
             -0.637974868982552E+02
              0.353641591400045E+03
             -0.181686322339828E+03
              0.104120027444860E+03
             -0.340358939748239E+02
             -0.200106710469570E+03
              0.780713368718162E+02
              0.121990867792868E+03
             -0.548050267166238E+02
              0.111273472942296E+03
             -0.845274865097272E+02
             -0.164686826535184E+03
              0.281742704172276E+03
              0.145074026760992E+03
              0.100708552166466E+03
              0.470892820911714E+02
              0.788737268402080E+02
              0.260462996812257E+03
             -0.794805570132786E+02
              0.198868856447802E+02
             -0.438068767586090E+03
              0.576519739571775E+02
             -0.215300506459515E+03
              0.477645311702985E+02
              0.694675576410407E+02
             -0.109533579664365E+03
             -0.170116218302097E+03
              0.199398034205287E+02
             -0.936432166399302E+02
              0.110544729451040E+03
             -0.162105831508871E+03
             -0.733623061640264E+01
             -0.112656282670224E+03
             -0.146204346703307E+02
             -0.103134902595750E+02
              0.534165854629280E+02
              0.350842761360400E+01
             -0.210375414685855E+02
              0.193347916789652E+03
              0.291600468890416E+03
              0.150001499867701E+03
              0.248761593839027E+03
             -0.405708600826519E+02
              0.435217677237201E+02
              0.177837889770388E+03
             -0.304634564152398E+02
             -0.246293865806186E+03
             -0.120534542762123E+03
             -0.161817747785908E+03
             -0.922582187210286E+02
              0.885260870309426E+02
             -0.374387726494240E+03
             -0.608778567349930E+02
              0.137732452258446E+03
             -0.116256897105842E+03
             -0.115345310628837E+03
              0.172623877957224E+03
              0.139399622754278E+03
             -0.111329137091660E+03
              0.599227670606853E+02
             -0.779149561710200E+02
              0.110609225132889E+03
              0.125985664984603E+02
              0.506663127886683E+02
             -0.279460070564676E+03
             -0.157186413976583E+03
             -0.265178128789444E+02
              0.174749151583599E+01
             -0.124223940872682E+03
              0.337018298827474E+03
             -0.716103007813217E+02
             -0.109056593761414E+03
              0.116729127399227E+03
             -0.151458015182014E+03
             -0.102636615072883E+03
              0.995879647154879E+02
              0.330949457308193E+02
              0.456054336973834E+02
              0.378969650359784E+02
             -0.341852142618608E+02
              0.639332204659627E+02
              0.184593134329851E+03
             -0.932396057087086E+02
              0.542272572830607E+02
              0.290257079499386E+03
              0.104495286102304E+03
             -0.286186221536614E+02
             -0.612279284271955E+02
              0.490228434854268E+03
             -0.526293744206407E+02
              0.113225360741440E+03
              0.672382913420055E+02
              0.109526014346172E+03
              0.280639180490805E+03
              0.157097560981248E+03
             -0.843782803000582E+01
              0.709215794027216E+02
              0.147589194783708E+03
              0.123513415854094E+03
             -0.176070931473823E+03
              0.298600178553112E+03
             -0.265567755871869E+03
             -0.557288306860618E+02
              0.181756672953181E+03
              0.274050703201432E+02
              0.201059985919073E+02
              0.988370081874316E+02
              0.788829376184933E+02
              0.114653653758851E+03
             -0.201296544236065E+03
              0.150750342821930E+02
             -0.873006446615454E+02
             -0.344424674538826E+02
             -0.119663628611734E+02
             -0.264565464830183E+02
             -0.183218901057108E+02
              0.261381136038940E+03
             -0.292479282748116E+02
             -0.886023992528146E+02
             -0.905263524541827E+01
              0.357891265829409E+02
             -0.185894969072756E+03
             -0.142032637853127E+03
             -0.116145510784636E+03
             -0.199111374668967E+03
             -0.502514294131166E+02
             -0.129959200753451E+03
              0.625819502316034E+02
             -0.250247223776273E+01
             -0.330642538068594E+02
             -0.267001661247464E+02
              0.198786725253860E+02
             -0.628120371513904E+02
              0.214576436850195E+03
             -0.260046616589203E+03
             -0.518002857577460E+02
             -0.507922758248351E+02
              0.555433235163580E+02
              0.585480450759792E+02
             -0.146150355389836E+03
             -0.545740709859911E+02
              0.132912517563732E+03
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              0.575996817569616E+02
              0.901948569100725E+02
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              0.354824917837589E+03
             -0.335765621666407E+02
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              0.611169842796091E+02
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             -0.110016148466860E+02
              0.303964056247498E+03
             -0.875726197567155E+01
              0.187626047535981E+03
              0.469628047719757E+02
             -0.297377417389725E+02
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              0.181514034362050E+03
             -0.174424956264720E+03
             -0.705890577044931E+01
             -0.478673969390072E+02
             -0.135603593727781E+03
              0.551069427091172E+02
              0.768482443968899E+02
              0.302809937396685E+02
             -0.556479466215728E+01
             -0.121996834886993E+03
              0.574274970794362E+02
             -0.605647210263891E+01
             -0.785456094769929E+02
             -0.690129161897380E+02
              0.637790337703848E+02
             -0.192115626065633E+02
             -0.116219155092193E+03
             -0.341077471207204E+03
              0.283056864795182E+02
              0.754353202137597E+02
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             -0.696818970618867E+02
              0.262212222501277E+03
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              0.868857963500832E+02
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              0.155644851060886E+03
              0.921954221123940E+01
              0.563580872222956E+02
              0.191515977359955E+03
              0.831586030689594E+02
             -0.228750893019337E+03
             -0.866407879793780E+02
              0.439480239781308E+02
              0.262225173100899E+02
              0.819142497885725E+02
             -0.167058329146332E+03
              0.415594385179105E+02
              0.129732884415445E+03
              0.154695041010553E+03
             -0.141491943499188E+03
             -0.163472405005193E+02
             -0.641214010226417E+01
             -0.422609433878013E+02
             -0.104346042917615E+03
             -0.638209614952580E+02
             -0.959726493045272E+01
              0.271564303879807E+02
              0.131308217249351E+03
             -0.982705986874607E+02
              0.253295183187952E+03
              0.115210960825095E+03
              0.819452347411320E+02
              0.105394778411475E+03
              0.963061090260784E+02
              0.103294599387412E+03
              0.170456655559159E+03
             -0.141173201926249E+03
              0.201130771845119E+03
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              0.231761345143795E+03
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             -0.183819939417361E+03
             -0.194122503753064E+03
              0.185488118300781E+03
              0.134509563605665E+03
              0.776134666262774E+02
              0.998649446075931E+02
              0.128260632013039E+03
             -0.121608634952152E+03
             -0.634910703465546E+02
              0.182133000760190E+03
             -0.403197091722476E+02
              0.166874834736778E+03
              0.229632452383728E+03
             -0.128076975036414E+02
             -0.227829858055740E+03
              0.526104665437265E+01
             -0.429401863944754E+01
             -0.309212413073174E+02
              0.236816738040250E+01
             -0.212943826521927E+03
             -0.592074061729122E+02
              0.185343657362649E+02
              0.288244867457888E+02
              0.151876693847946E+03
             -0.124128797536784E+03
              0.195909232259295E+03
             -0.127178964478263E+03
              0.694682701464467E+02
              0.123033257832763E+03
 BEEF xc energy contributions
           1 :   -2396.21395091138     
           2 :    2131.61101572893     
           3 :   -1705.23822218695     
           4 :    1261.84664585562     
           5 :   -910.817837306425     
           6 :    682.649821663691     
           7 :   -540.265536797493     
           8 :    426.956272406802     
           9 :   -311.284133934666     
          10 :    199.173785948676     
          11 :   -113.405178167735     
          12 :    65.0596650823149     
          13 :   -42.3563926630478     
          14 :    22.7477106170502     
          15 :    6.67105261992105     
          16 :   -40.0564503060419     
          17 :    61.6684545131081     
          18 :   -62.4945043041859     
          19 :    48.8592263898659     
          20 :   -36.3077385194025     
          21 :    35.9042079060906     
          22 :   -45.9188409392357     
          23 :    55.5089006632286     
          24 :   -55.6277147962831     
          25 :    46.6587485499106     
          26 :   -36.5545050755230     
          27 :    32.4908165521893     
          28 :   -34.4432669139935     
          29 :    36.2867466305755     
          30 :   -32.5157753882140     
          31 :   -251.511547033778     
          32 :   -177.533233547482     
    POTLOK:  cpu time   15.2429: real time   15.2595


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


 writing wavefunctions
     LOOP+:  cpu time   91.7109: real time   91.8518
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    96775. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      14767. kBytes
   fftplans  :      11586. kBytes
   grid      :      27110. kBytes
   one-center:        186. kBytes
   wavefun   :      13126. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      100.365
                            User time (sec):       97.144
                          System time (sec):        3.220
                         Elapsed time (sec):      101.334
  
                   Maximum memory used (kb):      537364.
                   Average memory used (kb):           0.
  
                          Minor page faults:       624433
                          Major page faults:            0
                 Voluntary context switches:         3203
