 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  20:07:06
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    2 groups


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


 INCAR:
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 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   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    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   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      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
 
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
 
 
 POSCAR: findsym-output                          
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.577  0.899  0.984-   5 1.11  12 1.45   9 1.47  10 1.48
   2  0.077  0.077  0.024-   6 1.11  11 1.45  10 1.47   9 1.48
   3  0.577  0.399  0.024-   7 1.11  10 1.45  11 1.47  12 1.48
   4  0.077  0.577  0.984-   8 1.11   9 1.45  12 1.47  11 1.48
   5  0.652  0.996  0.951-   1 1.11
   6  0.152  0.980  0.057-   2 1.11
   7  0.652  0.496  0.057-   3 1.11
   8  0.152  0.480  0.951-   4 1.11
   9  0.209  0.890  0.987-   4 1.45   1 1.47   2 1.48
  10  0.709  0.086  0.021-   3 1.45   2 1.47   1 1.48
  11  0.209  0.390  0.021-   2 1.45   3 1.47   4 1.48
  12  0.709  0.586  0.987-   1 1.45   4 1.47   3 1.48
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     3.9889065952
 B/A-ratio  =     1.0785436836
 C/A-ratio  =     7.5208579805
  
  Lattice vectors:
  
 A1 = (   3.9889065952,  -0.0000072442,   0.0000000000)
 A2 = (  -0.0000079097,   4.3022100128,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  30.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: Automatic mesh                          

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     10 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000 -0.000000  0.000000      2.000000
  0.500000 -0.000000  0.000000      1.000000
 -0.000000  0.250000  0.000000      2.000000
  0.250000  0.250000  0.000000      2.000000
  0.500000  0.250000  0.000000      2.000000
 -0.250000  0.250000  0.000000      2.000000
 -0.000000  0.500000  0.000000      1.000000
  0.250000  0.500000  0.000000      2.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.062674  0.000000  0.000000      2.000000
  0.125348  0.000000  0.000000      1.000000
  0.000000  0.058110  0.000000      2.000000
  0.062674  0.058110  0.000000      2.000000
  0.125348  0.058110  0.000000      2.000000
 -0.062674  0.058110  0.000000      2.000000
  0.000000  0.116219  0.000000      1.000000
  0.062674  0.116219  0.000000      2.000000
  0.125348  0.116220  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     10   k-points in BZ     NKDIM =     10   number of bands    NBANDS=     28
   number of dos      NEDOS =    301   number of ions     NIONS =     12
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 448000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10906
   dimension x,y,z NGX =    40 NGY =   40 NGZ =  280
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=  560
   support grid    NGXF=    80 NGYF=   80 NGZF=  560
   ions per type =               4   4   4
   NGX,Y,Z   is equivalent  to a cutoff of  16.67, 15.46, 15.52 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.34, 30.91, 31.03 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

 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  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.   9.20  9.92 69.19*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-07   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-06   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   =      3    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    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=  -0.364E-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  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      40.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.89E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      42.90       289.52
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.698564  1.320094  6.639521  0.487991
  Thomas-Fermi vector in A             =   1.782202
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      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     =    --    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 =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            8
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      800.00
  volume of cell :      514.83
      direct lattice vectors                 reciprocal lattice vectors
     3.988906595 -0.000007244  0.000000000     0.250695266  0.000000461  0.000000000
    -0.000007910  4.302210013  0.000000000     0.000000422  0.232438676  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     3.988906595  4.302210013 30.000000000     0.250695266  0.232438676  0.033333333


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.062
   0.06267382  0.00000012  0.00000000       0.125
   0.12534763  0.00000023  0.00000000       0.062
   0.00000011  0.05810967  0.00000000       0.125
   0.06267392  0.05810978  0.00000000       0.125
   0.12534774  0.05810990  0.00000000       0.125
  -0.06267371  0.05810955  0.00000000       0.125
   0.00000021  0.11621934  0.00000000       0.062
   0.06267403  0.11621945  0.00000000       0.125
   0.12534784  0.11621957  0.00000000       0.062
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.062
   0.25000000 -0.00000000  0.00000000       0.125
   0.50000000 -0.00000000  0.00000000       0.062
  -0.00000000  0.25000000  0.00000000       0.125
   0.25000000  0.25000000  0.00000000       0.125
   0.50000000  0.25000000  0.00000000       0.125
  -0.25000000  0.25000000  0.00000000       0.125
  -0.00000000  0.50000000  0.00000000       0.062
   0.25000000  0.50000000  0.00000000       0.125
   0.50000000  0.50000000  0.00000000       0.062
 
 position of ions in fractional coordinates (direct lattice) 
   0.57690457  0.89948103  0.98409294
   0.07690378  0.07665044  0.02433492
   0.57690653  0.39948048  0.02433543
   0.07690529  0.57665148  0.98409503
   0.65161116  0.99615261  0.95144500
   0.15159944  0.97995271  0.05698108
   0.65162571  0.49615522  0.05698236
   0.15162168  0.47995285  0.95144934
   0.20935988  0.88963856  0.98707724
   0.70935961  0.08649668  0.02134963
   0.20935950  0.38964048  0.02135294
   0.70936037  0.58649522  0.98707828
 
 position of ions in cartesian coordinates  (Angst):
   2.30121134  3.86975213 29.52278834
   0.30676141  0.32976573  0.73004753
   2.30122312  1.71864473  0.73006288
   0.30676345  2.48087520 29.52285099
   2.59920818  4.28565301 28.54334997
   0.60470824  4.21596125  1.70943255
   2.59927017  2.13455925  1.70947073
   0.60480091  2.06485688 28.54348023
   0.83510998  3.82741042 29.61231728
   2.82956855  0.37212176  0.64048900
   0.83511241  1.67631367  0.64058815
   2.82956763  2.52322047 29.61234833
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   26435
 k-point  2 :   0.2500-0.0000 0.0000  plane waves:   26436
 k-point  3 :   0.5000-0.0000 0.0000  plane waves:   26358
 k-point  4 :  -0.0000 0.2500 0.0000  plane waves:   26488
 k-point  5 :   0.2500 0.2500 0.0000  plane waves:   26454
 k-point  6 :   0.5000 0.2500 0.0000  plane waves:   26486
 k-point  7 :  -0.2500 0.2500 0.0000  plane waves:   26454
 k-point  8 :  -0.0000 0.5000 0.0000  plane waves:   26424
 k-point  9 :   0.2500 0.5000 0.0000  plane waves:   26464
 k-point 10 :   0.5000 0.5000 0.0000  plane waves:   26564

 maximum and minimum number of plane-waves per node :      3337     3270

 maximum number of plane-waves:     26564
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    9   IZMAX=   69
   IXMIN=   -9   IYMIN=  -10   IZMIN=  -69


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


 total amount of memory used by VASP MPI-rank0    70379. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       7020. kBytes
   fftplans  :       9255. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :       7481. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ =139
  (NGX  = 80   NGY  = 80   NGZ  =560)
  gives a total of  50179 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      40.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          754 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.221
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x 9

    FEWALD:  cpu time    0.0019: real time    0.0019


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


    POTLOK:  cpu time    0.1286: real time    0.1306
    SETDIJ:  cpu time    0.0021: real time    0.0024
     EDDAV:  cpu time    0.6271: real time    0.6301
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.7584: real time    0.7637

 eigenvalue-minimisations  :   576
 total energy-change (2. order) : 0.4430615E+03  (-0.1712128E+04)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17229.28151193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.82841282
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00105940
  eigenvalues    EBANDS =      -118.99043065
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       443.06148109 eV

  energy without entropy =      443.06254048  energy(sigma->0) =      443.06201079


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




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


     EDDAV:  cpu time    0.8353: real time    0.8412
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8355: real time    0.8413

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.4394332E+03  (-0.4201749E+03)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17229.28151193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.82841282
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -558.42466570
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         3.62830543 eV

  energy without entropy =        3.62830543  energy(sigma->0) =        3.62830543


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




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


     EDDAV:  cpu time    0.6473: real time    0.6521
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6475: real time    0.6523

 eigenvalue-minimisations  :   644
 total energy-change (2. order) :-0.8677750E+02  (-0.8656216E+02)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17229.28151193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.82841282
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -645.20216711
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -83.14919598 eV

  energy without entropy =      -83.14919598  energy(sigma->0) =      -83.14919598


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




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


     EDDAV:  cpu time    0.7816: real time    0.7863
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7818: real time    0.7865

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.3270149E+01  (-0.3261080E+01)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17229.28151193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.82841282
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -648.47231599
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.41934486 eV

  energy without entropy =      -86.41934486  energy(sigma->0) =      -86.41934486


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




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


     EDDAV:  cpu time    0.7919: real time    0.7966
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0447: real time    0.0451
    MIXING:  cpu time    0.0059: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8428: real time    0.8481

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.6138254E-01  (-0.6127993E-01)
 number of electron      40.0000003 magnetization 
 augmentation part        1.5740080 magnetization 

 Broyden mixing:
  rms(total) = 0.14905E+01    rms(broyden)= 0.14904E+01
  rms(prec ) = 0.15285E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17229.28151193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.82841282
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -648.53369853
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.48072740 eV

  energy without entropy =      -86.48072740  energy(sigma->0) =      -86.48072740


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




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


    POTLOK:  cpu time    0.1096: real time    0.1102
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.7301: real time    0.7345
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0422: real time    0.0424
    MIXING:  cpu time    0.0058: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8904: real time    0.8958

 eigenvalue-minimisations  :   756
 total energy-change (2. order) : 0.3478884E+01  (-0.6254607E+00)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4461206 magnetization 

 Broyden mixing:
  rms(total) = 0.78942E+00    rms(broyden)= 0.78942E+00
  rms(prec ) = 0.80537E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6733
  1.6733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17283.73474068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       147.52960716
  PAW double counting   =      1998.88279692    -2006.76157606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -592.50107163
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -83.00184331 eV

  energy without entropy =      -83.00184331  energy(sigma->0) =      -83.00184331


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




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


    POTLOK:  cpu time    0.1061: real time    0.1089
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.7249: real time    0.7274
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0422: real time    0.0423
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.8805: real time    0.8860

 eigenvalue-minimisations  :   744
 total energy-change (2. order) : 0.8431106E+00  (-0.1638184E+00)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4073765 magnetization 

 Broyden mixing:
  rms(total) = 0.30537E+00    rms(broyden)= 0.30537E+00
  rms(prec ) = 0.31029E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8339
  1.2503  2.4175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17327.93085166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.61378971
  PAW double counting   =      2950.39261168    -2958.85041948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -548.96700397
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.15873273 eV

  energy without entropy =      -82.15873273  energy(sigma->0) =      -82.15873273


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




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


    POTLOK:  cpu time    0.1075: real time    0.1081
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.7412: real time    0.7455
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0444: real time    0.0445
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    0.9016: real time    0.9066

 eigenvalue-minimisations  :   752
 total energy-change (2. order) : 0.7910149E-01  (-0.2462860E-01)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4105865 magnetization 

 Broyden mixing:
  rms(total) = 0.75801E-01    rms(broyden)= 0.75801E-01
  rms(prec ) = 0.79821E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7468
  1.1990  2.3111  1.7303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17348.51917223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.34499553
  PAW double counting   =      3530.04007616    -3538.67276862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -528.85590308
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.07963124 eV

  energy without entropy =      -82.07963124  energy(sigma->0) =      -82.07963124


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




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


    POTLOK:  cpu time    0.1089: real time    0.1095
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.7227: real time    0.7275
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.8821: real time    0.8876

 eigenvalue-minimisations  :   732
 total energy-change (2. order) : 0.1060403E-01  (-0.3557120E-02)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4080425 magnetization 

 Broyden mixing:
  rms(total) = 0.21857E-01    rms(broyden)= 0.21857E-01
  rms(prec ) = 0.27644E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6650
  2.4785  1.1136  1.1136  1.9543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17354.09533977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.33132559
  PAW double counting   =      3564.22375165    -3572.82408927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -523.28781638
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06902721 eV

  energy without entropy =      -82.06902721  energy(sigma->0) =      -82.06902721


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




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


    POTLOK:  cpu time    0.1081: real time    0.1089
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7494: real time    0.7537
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0423: real time    0.0425
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.9078: real time    0.9131

 eigenvalue-minimisations  :   760
 total energy-change (2. order) : 0.4080489E-02  (-0.2780205E-03)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4079946 magnetization 

 Broyden mixing:
  rms(total) = 0.11183E-01    rms(broyden)= 0.11183E-01
  rms(prec ) = 0.17355E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6782
  2.3066  2.3066  1.0670  1.3555  1.3555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17359.17506283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.37274755
  PAW double counting   =      3592.03221354    -3600.62820532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -518.24978065
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06494672 eV

  energy without entropy =      -82.06494672  energy(sigma->0) =      -82.06494672


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




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


    POTLOK:  cpu time    0.1081: real time    0.1087
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6749: real time    0.6814
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0059: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    0.8338: real time    0.8411

 eigenvalue-minimisations  :   688
 total energy-change (2. order) : 0.1976167E-02  (-0.3184040E-03)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4082947 magnetization 

 Broyden mixing:
  rms(total) = 0.81338E-02    rms(broyden)= 0.81338E-02
  rms(prec ) = 0.11986E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7737
  3.1861  2.5608  1.7449  1.0606  1.0449  1.0449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17365.80598964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.39782408
  PAW double counting   =      3579.15699182    -3587.74756999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -511.64736779
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06297055 eV

  energy without entropy =      -82.06297055  energy(sigma->0) =      -82.06297055


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




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


    POTLOK:  cpu time    0.1085: real time    0.1091
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6653: real time    0.6696
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    0.8248: real time    0.8299

 eigenvalue-minimisations  :   668
 total energy-change (2. order) : 0.2971555E-03  (-0.2135240E-03)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4069823 magnetization 

 Broyden mixing:
  rms(total) = 0.43378E-02    rms(broyden)= 0.43378E-02
  rms(prec ) = 0.63766E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9479
  3.9667  2.6605  1.8998  1.8998  0.9657  1.1213  1.1213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17372.55075933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44293994
  PAW double counting   =      3582.14386448    -3590.73319628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -504.94866319
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06267340 eV

  energy without entropy =      -82.06267340  energy(sigma->0) =      -82.06267340


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




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


    POTLOK:  cpu time    0.1092: real time    0.1099
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.6647: real time    0.6686
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0425: real time    0.0427
    MIXING:  cpu time    0.0062: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.8251: real time    0.8299

 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.1424389E-02  (-0.5929888E-04)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4066510 magnetization 

 Broyden mixing:
  rms(total) = 0.34711E-02    rms(broyden)= 0.34710E-02
  rms(prec ) = 0.42330E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0628
  5.5052  2.5469  2.4112  1.7237  0.9479  1.1610  1.1031  1.1031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17376.40387555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44560094
  PAW double counting   =      3578.36275896    -3586.94923295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -501.10249017
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06409779 eV

  energy without entropy =      -82.06409779  energy(sigma->0) =      -82.06409779


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




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


    POTLOK:  cpu time    0.1091: real time    0.1096
    SETDIJ:  cpu time    0.0024: real time    0.0025
     EDDAV:  cpu time    0.6824: real time    0.6845
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0437: real time    0.0438
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.8447: real time    0.8475

 eigenvalue-minimisations  :   684
 total energy-change (2. order) :-0.7132939E-03  (-0.1992851E-04)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4067646 magnetization 

 Broyden mixing:
  rms(total) = 0.14867E-02    rms(broyden)= 0.14867E-02
  rms(prec ) = 0.19897E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2106
  6.4504  2.9929  2.4646  2.1416  1.5109  1.1486  1.1486  0.9767  1.0609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17378.39496020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.45051941
  PAW double counting   =      3577.96604070    -3586.55374202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -499.11580995
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06481108 eV

  energy without entropy =      -82.06481108  energy(sigma->0) =      -82.06481108


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




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


    POTLOK:  cpu time    0.1086: real time    0.1119
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.6946: real time    0.6969
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0438: real time    0.0439
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    0.8557: real time    0.8613

 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.8905812E-03  (-0.9672328E-05)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4067783 magnetization 

 Broyden mixing:
  rms(total) = 0.84174E-03    rms(broyden)= 0.84174E-03
  rms(prec ) = 0.10415E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2265
  7.2126  3.3944  2.4906  2.1133  1.6949  1.1274  1.1274  1.1890  0.9576  0.9576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17379.37909961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44805965
  PAW double counting   =      3578.31927873    -3586.90764175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.12943967
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06570166 eV

  energy without entropy =      -82.06570166  energy(sigma->0) =      -82.06570166


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




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


    POTLOK:  cpu time    0.1078: real time    0.1083
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.6728: real time    0.6769
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.8331: real time    0.8379

 eigenvalue-minimisations  :   680
 total energy-change (2. order) :-0.3458891E-03  (-0.2197565E-05)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4067627 magnetization 

 Broyden mixing:
  rms(total) = 0.74171E-03    rms(broyden)= 0.74171E-03
  rms(prec ) = 0.85095E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3795
  7.7708  4.2558  2.5642  2.5642  2.0789  1.6418  1.1371  1.1371  0.9351  1.0447
  1.0447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17379.62047687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44819946
  PAW double counting   =      3578.34120614    -3586.92953710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.88858017
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06604755 eV

  energy without entropy =      -82.06604755  energy(sigma->0) =      -82.06604755


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




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


    POTLOK:  cpu time    0.1064: real time    0.1070
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6267: real time    0.6329
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0424: real time    0.0425
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.7847: real time    0.7915

 eigenvalue-minimisations  :   604
 total energy-change (2. order) :-0.3601804E-03  (-0.6980089E-05)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4066876 magnetization 

 Broyden mixing:
  rms(total) = 0.46451E-03    rms(broyden)= 0.46451E-03
  rms(prec ) = 0.50348E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3643
  7.9228  4.8960  2.7859  2.5909  1.9414  1.4703  1.4703  1.1527  1.1527  0.9707
  1.0086  1.0086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17379.76442372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44800778
  PAW double counting   =      3578.44941675    -3587.03698668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.74556283
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06640773 eV

  energy without entropy =      -82.06640773  energy(sigma->0) =      -82.06640773


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




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


    POTLOK:  cpu time    0.1071: real time    0.1077
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6875: real time    0.6920
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0424: real time    0.0425
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    0.8462: real time    0.8514

 eigenvalue-minimisations  :   688
 total energy-change (2. order) :-0.5344941E-04  (-0.5958713E-06)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4067202 magnetization 

 Broyden mixing:
  rms(total) = 0.14909E-03    rms(broyden)= 0.14909E-03
  rms(prec ) = 0.19138E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3740
  8.2021  5.1723  2.8579  2.6142  2.0182  2.0182  1.3487  1.3487  1.1429  1.1429
  0.9775  0.9775  1.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17379.83502354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44810889
  PAW double counting   =      3578.34737163    -3586.93515468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.67490446
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06646118 eV

  energy without entropy =      -82.06646118  energy(sigma->0) =      -82.06646118


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




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


    POTLOK:  cpu time    0.1078: real time    0.1085
    SETDIJ:  cpu time    0.0022: real time    0.0023
     EDDAV:  cpu time    0.6461: real time    0.6500
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0425: real time    0.0427
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.8057: real time    0.8105

 eigenvalue-minimisations  :   620
 total energy-change (2. order) :-0.4517249E-04  (-0.3403269E-06)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4067205 magnetization 

 Broyden mixing:
  rms(total) = 0.98357E-04    rms(broyden)= 0.98357E-04
  rms(prec ) = 0.12584E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3694
  8.0130  5.8761  3.0602  2.5735  2.5735  1.8838  1.6136  1.1931  1.1931  0.9568
  1.0116  1.0116  1.1060  1.1060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17379.84961660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44755614
  PAW double counting   =      3578.37170264    -3586.95948823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.65980129
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06650635 eV

  energy without entropy =      -82.06650635  energy(sigma->0) =      -82.06650635


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




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


    POTLOK:  cpu time    0.1087: real time    0.1093
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6771: real time    0.6792
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0423: real time    0.0425
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    0.8373: real time    0.8402

 eigenvalue-minimisations  :   668
 total energy-change (2. order) :-0.2112589E-04  (-0.1301209E-06)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4067219 magnetization 

 Broyden mixing:
  rms(total) = 0.62533E-04    rms(broyden)= 0.62533E-04
  rms(prec ) = 0.79707E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3819
  8.0805  6.2106  3.5209  2.7851  2.4547  1.8522  1.8522  1.3865  1.3865  1.1342
  1.1342  1.0887  0.9797  0.9310  0.9310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17379.88354774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44769835
  PAW double counting   =      3578.35885441    -3586.94674732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.62592617
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06652748 eV

  energy without entropy =      -82.06652748  energy(sigma->0) =      -82.06652748


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




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


    POTLOK:  cpu time    0.1088: real time    0.1115
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.5692: real time    0.5711
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    0.7284: real time    0.7330

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1302094E-04  (-0.5700456E-07)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4067205 magnetization 

 Broyden mixing:
  rms(total) = 0.45478E-04    rms(broyden)= 0.45478E-04
  rms(prec ) = 0.53266E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4496
  8.1021  6.9386  4.3377  2.8962  2.4675  2.3164  1.9318  1.5913  1.2169  1.2169
  1.1312  1.1312  1.0137  1.0137  0.9685  0.9200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17379.90487637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44767417
  PAW double counting   =      3578.32760848    -3586.91546952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.60461823
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06654050 eV

  energy without entropy =      -82.06654050  energy(sigma->0) =      -82.06654050


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




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


    POTLOK:  cpu time    0.1085: real time    0.1093
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.6893: real time    0.6934
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    0.8501: real time    0.8551

 eigenvalue-minimisations  :   668
 total energy-change (2. order) :-0.5574213E-05  (-0.1658101E-07)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4067153 magnetization 

 Broyden mixing:
  rms(total) = 0.43500E-04    rms(broyden)= 0.43499E-04
  rms(prec ) = 0.46421E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4565
  8.0212  7.4412  4.6919  2.9100  2.4669  2.4669  1.7959  1.5917  1.5917  1.4216
  1.1545  1.1545  1.1959  0.9597  0.9597  0.9961  0.9413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17379.91636352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44767625
  PAW double counting   =      3578.36268514    -3586.95049930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.59318563
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06654607 eV

  energy without entropy =      -82.06654607  energy(sigma->0) =      -82.06654607


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




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


    POTLOK:  cpu time    0.1090: real time    0.1098
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6529: real time    0.6575
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0422: real time    0.0424
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    0.8141: real time    0.8195

 eigenvalue-minimisations  :   652
 total energy-change (2. order) :-0.2250620E-05  (-0.4735146E-08)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4067194 magnetization 

 Broyden mixing:
  rms(total) = 0.17214E-04    rms(broyden)= 0.17214E-04
  rms(prec ) = 0.18756E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5131
  8.1244  8.1244  5.2121  3.4059  2.7779  2.4927  2.0153  2.0153  1.4435  1.2820
  1.2820  1.1421  1.1421  1.0048  1.0048  0.9545  0.9058  0.9058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17379.92401204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44769124
  PAW double counting   =      3578.35119599    -3586.93903948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.58552502
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06654833 eV

  energy without entropy =      -82.06654833  energy(sigma->0) =      -82.06654833


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




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


    POTLOK:  cpu time    0.1182: real time    0.1195
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5246: real time    0.5263
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0428: real time    0.0448
    MIXING:  cpu time    0.0088: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    0.6968: real time    0.7017

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.1030734E-05  (-0.1116115E-08)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4067185 magnetization 

 Broyden mixing:
  rms(total) = 0.99626E-05    rms(broyden)= 0.99626E-05
  rms(prec ) = 0.10468E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5070
  8.5670  8.2491  5.4816  3.5755  2.7635  2.4746  2.3124  1.8433  1.6004  1.3208
  1.3208  1.1390  1.1390  1.0237  1.0237  0.9981  0.9176  0.9411  0.9411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17379.92639090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44770007
  PAW double counting   =      3578.35626208    -3586.94410336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.58315823
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06654936 eV

  energy without entropy =      -82.06654936  energy(sigma->0) =      -82.06654936


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




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


    POTLOK:  cpu time    0.1102: real time    0.1109
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.5596: real time    0.5614
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    0.7216: real time    0.7242

 eigenvalue-minimisations  :   516
 total energy-change (2. order) :-0.2341317E-06  (-0.1425772E-09)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4067177 magnetization 

 Broyden mixing:
  rms(total) = 0.56118E-05    rms(broyden)= 0.56118E-05
  rms(prec ) = 0.59366E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5120
  8.9901  8.2383  5.6552  3.8288  2.8494  2.5207  2.0045  2.0045  1.6047  1.6047
  1.3126  1.3126  1.1364  1.1364  1.1354  1.0371  0.9908  0.9444  0.9666  0.9666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17379.92690531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44770448
  PAW double counting   =      3578.35322067    -3586.94106079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.58264962
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06654959 eV

  energy without entropy =      -82.06654959  energy(sigma->0) =      -82.06654959


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




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


    POTLOK:  cpu time    0.1101: real time    0.1107
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.5339: real time    0.5375
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0079: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    0.6966: real time    0.7009

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.1399226E-06  (-0.1505565E-09)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4067178 magnetization 

 Broyden mixing:
  rms(total) = 0.21917E-05    rms(broyden)= 0.21915E-05
  rms(prec ) = 0.22998E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4911
  9.2416  8.2766  5.8115  4.0686  2.7781  2.5622  2.2926  2.2926  1.8498  1.3661
  1.3661  1.1316  1.1316  1.0804  1.0804  1.1416  1.1177  0.9503  0.9596  0.9596
  0.8556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17379.92665545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44769731
  PAW double counting   =      3578.35466166    -3586.94249538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.58289885
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06654973 eV

  energy without entropy =      -82.06654973  energy(sigma->0) =      -82.06654973


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




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


    POTLOK:  cpu time    0.1102: real time    0.1108
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.5607: real time    0.5645
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0437: real time    0.0439
    MIXING:  cpu time    0.0102: real time    0.0103
    --------------------------------------------
      LOOP:  cpu time    0.7273: real time    0.7319

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.4174990E-07  (-0.3214284E-10)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4067176 magnetization 

 Broyden mixing:
  rms(total) = 0.17034E-05    rms(broyden)= 0.17033E-05
  rms(prec ) = 0.17622E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4628
  9.3610  8.2813  5.8657  4.2180  2.9341  2.6247  2.5548  2.1407  1.7297  1.3857
  1.3857  1.3720  1.1629  1.1629  1.1422  1.1422  1.0052  0.9968  0.9968  0.9352
  0.8916  0.8916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17379.92675825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44769760
  PAW double counting   =      3578.35408843    -3586.94192353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.58279500
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06654977 eV

  energy without entropy =      -82.06654977  energy(sigma->0) =      -82.06654977


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




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


    POTLOK:  cpu time    0.1109: real time    0.1116
    SETDIJ:  cpu time    0.0032: real time    0.0032
     EDDAV:  cpu time    0.5598: real time    0.5617
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0423: real time    0.0425
    MIXING:  cpu time    0.0084: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    0.7248: real time    0.7275

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.1473245E-07  (-0.1022388E-10)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4067178 magnetization 

 Broyden mixing:
  rms(total) = 0.69302E-06    rms(broyden)= 0.69299E-06
  rms(prec ) = 0.72454E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4437
  9.3675  8.3024  5.8914  4.3384  2.9971  2.8275  2.5067  1.9681  1.9108  1.9108
  1.4951  1.4951  1.1616  1.1616  1.1112  1.1112  1.0727  1.0727  0.9637  0.9284
  0.9441  0.9441  0.7219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17379.92670265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44769563
  PAW double counting   =      3578.35408301    -3586.94191902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.58284773
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06654979 eV

  energy without entropy =      -82.06654979  energy(sigma->0) =      -82.06654979


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




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


    POTLOK:  cpu time    0.1105: real time    0.1134
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5529: real time    0.5546
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6647: real time    0.6694

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.5436505E-08  (-0.3854639E-11)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4067178 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17379.92668643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44769480
  PAW double counting   =      3578.35389148    -3586.94172822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.58286240
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06654979 eV

  energy without entropy =      -82.06654979  energy(sigma->0) =      -82.06654979


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -59.7243       2 -59.7243       3 -59.7243       4 -59.7243       5 -40.7206
       6 -40.7207       7 -40.7206       8 -40.7206       9 -72.5048      10 -72.5048
      11 -72.5048      12 -72.5047
 
 
 
 E-fermi :  -3.0237     XC(G=0):  -1.9577     alpha+bet : -1.6683


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7736      2.00000
      2     -21.4036      2.00000
      3     -20.6567      2.00000
      4     -20.4279      2.00000
      5     -17.3042      2.00000
      6     -15.5303      2.00000
      7     -14.9417      2.00000
      8     -13.5078      2.00000
      9     -12.6871      2.00000
     10     -12.2449      2.00000
     11     -11.0939      2.00000
     12     -11.0595      2.00000
     13      -9.9582      2.00000
     14      -9.3826      2.00000
     15      -8.4776      2.00000
     16      -7.6776      2.00000
     17      -5.0709      2.00000
     18      -3.9558      2.00000
     19      -3.6655      2.00000
     20      -3.1575      2.00000
     21       0.5042      0.00000
     22       0.5700      0.00000
     23       1.3740      0.00000
     24       1.5961      0.00000
     25       1.9630      0.00000
     26       2.3931      0.00000
     27       2.5434      0.00000
     28       2.7927      0.00000

 k-point     2 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.3432      2.00000
      2     -22.0986      2.00000
      3     -21.0984      2.00000
      4     -20.4739      2.00000
      5     -16.7005      2.00000
      6     -16.1822      2.00000
      7     -15.2016      2.00000
      8     -12.9048      2.00000
      9     -12.3547      2.00000
     10     -10.8942      2.00000
     11     -10.7798      2.00000
     12     -10.3023      2.00000
     13      -9.9244      2.00000
     14      -9.8538      2.00000
     15      -9.1471      2.00000
     16      -8.1807      2.00000
     17      -4.8248      2.00000
     18      -4.4394      2.00000
     19      -4.2836      2.00000
     20      -3.5078      2.00000
     21       0.9127      0.00000
     22       1.0775      0.00000
     23       1.9600      0.00000
     24       2.1643      0.00000
     25       2.5228      0.00000
     26       2.9128      0.00000
     27       3.3039      0.00000
     28       3.4692      0.00000

 k-point     3 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0766      2.00000
      2     -24.0765      2.00000
      3     -20.4814      2.00000
      4     -20.4813      2.00000
      5     -17.3457      2.00000
      6     -17.3454      2.00000
      7     -12.4949      2.00000
      8     -12.4948      2.00000
      9     -11.7313      2.00000
     10     -11.7313      2.00000
     11     -10.8930      2.00000
     12     -10.8929      2.00000
     13      -9.1488      2.00000
     14      -9.1487      2.00000
     15      -9.0122      2.00000
     16      -9.0122      2.00000
     17      -5.0303      2.00000
     18      -5.0299      2.00000
     19      -4.1843      2.00000
     20      -4.1841      2.00000
     21       2.2530      0.00000
     22       2.2531      0.00000
     23       2.6725      0.00000
     24       2.6725      0.00000
     25       3.2524      0.00000
     26       3.2526      0.00000
     27       3.7230      0.00000
     28       3.7230      0.00000

 k-point     4 :      -0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.4302      2.00000
      2     -22.8945      2.00000
      3     -20.1615      2.00000
      4     -19.5376      2.00000
      5     -17.1735      2.00000
      6     -16.7286      2.00000
      7     -13.5496      2.00000
      8     -13.4509      2.00000
      9     -13.4379      2.00000
     10     -12.4299      2.00000
     11     -11.0286      2.00000
     12     -10.0435      2.00000
     13      -9.8890      2.00000
     14      -9.1227      2.00000
     15      -9.0479      2.00000
     16      -7.6202      2.00000
     17      -5.2575      2.00000
     18      -4.1002      2.00000
     19      -3.9596      2.00000
     20      -3.4572      2.00000
     21       0.8323      0.00000
     22       0.8771      0.00000
     23       1.8665      0.00000
     24       2.0826      0.00000
     25       2.3271      0.00000
     26       2.7541      0.00000
     27       2.8575      0.00000
     28       2.8637      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.0029      2.00000
      2     -22.5090      2.00000
      3     -21.7950      2.00000
      4     -20.0699      2.00000
      5     -17.1058      2.00000
      6     -15.3557      2.00000
      7     -14.7467      2.00000
      8     -12.7841      2.00000
      9     -12.3405      2.00000
     10     -11.5757      2.00000
     11     -11.5017      2.00000
     12      -9.8477      2.00000
     13      -9.6710      2.00000
     14      -9.2168      2.00000
     15      -9.0349      2.00000
     16      -8.0944      2.00000
     17      -5.1910      2.00000
     18      -4.5364      2.00000
     19      -4.4926      2.00000
     20      -3.8752      2.00000
     21       1.2700      0.00000
     22       1.3304      0.00000
     23       2.4443      0.00000
     24       2.6549      0.00000
     25       2.8104      0.00000
     26       3.1934      0.00000
     27       3.2979      0.00000
     28       3.4359      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -23.7474      2.00000
      2     -23.7473      2.00000
      3     -21.4268      2.00000
      4     -21.4268      2.00000
      5     -16.3674      2.00000
      6     -16.3673      2.00000
      7     -13.3025      2.00000
      8     -13.3024      2.00000
      9     -11.1526      2.00000
     10     -11.1525      2.00000
     11     -10.5878      2.00000
     12     -10.5877      2.00000
     13      -9.1768      2.00000
     14      -9.1768      2.00000
     15      -9.0290      2.00000
     16      -9.0289      2.00000
     17      -5.1358      2.00000
     18      -5.1355      2.00000
     19      -4.6681      2.00000
     20      -4.6680      2.00000
     21       2.5978      0.00000
     22       2.5979      0.00000
     23       2.7729      0.00000
     24       2.7729      0.00000
     25       3.5550      0.00000
     26       3.5551      0.00000
     27       4.1293      0.00000
     28       4.1294      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.0029      2.00000
      2     -22.5090      2.00000
      3     -21.7950      2.00000
      4     -20.0699      2.00000
      5     -17.1058      2.00000
      6     -15.3558      2.00000
      7     -14.7466      2.00000
      8     -12.7841      2.00000
      9     -12.3405      2.00000
     10     -11.5757      2.00000
     11     -11.5018      2.00000
     12      -9.8478      2.00000
     13      -9.6710      2.00000
     14      -9.2167      2.00000
     15      -9.0349      2.00000
     16      -8.0944      2.00000
     17      -5.1909      2.00000
     18      -4.5364      2.00000
     19      -4.4926      2.00000
     20      -3.8753      2.00000
     21       1.2700      0.00000
     22       1.3304      0.00000
     23       2.4443      0.00000
     24       2.6549      0.00000
     25       2.8104      0.00000
     26       3.1934      0.00000
     27       3.2979      0.00000
     28       3.4700      0.00000

 k-point     8 :      -0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.4306      2.00000
      2     -24.4306      2.00000
      3     -19.5227      2.00000
      4     -19.5227      2.00000
      5     -17.0712      2.00000
      6     -17.0711      2.00000
      7     -14.0785      2.00000
      8     -14.0784      2.00000
      9     -11.8559      2.00000
     10     -11.8559      2.00000
     11     -10.8885      2.00000
     12     -10.8885      2.00000
     13      -9.5424      2.00000
     14      -9.5423      2.00000
     15      -8.0905      2.00000
     16      -8.0904      2.00000
     17      -4.8847      2.00000
     18      -4.8846      2.00000
     19      -4.0472      2.00000
     20      -4.0471      2.00000
     21       1.8256      0.00000
     22       1.8256      0.00000
     23       2.3026      0.00000
     24       2.3026      0.00000
     25       3.3815      0.00000
     26       3.3817      0.00000
     27       3.5341      0.00000
     28       3.5342      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.0147      2.00000
      2     -24.0147      2.00000
      3     -20.9585      2.00000
      4     -20.9585      2.00000
      5     -16.1646      2.00000
      6     -16.1645      2.00000
      7     -13.1200      2.00000
      8     -13.1199      2.00000
      9     -12.6360      2.00000
     10     -12.6360      2.00000
     11     -10.4382      2.00000
     12     -10.4381      2.00000
     13      -9.3229      2.00000
     14      -9.3228      2.00000
     15      -8.2211      2.00000
     16      -8.2210      2.00000
     17      -5.2277      2.00000
     18      -5.2276      2.00000
     19      -4.4778      2.00000
     20      -4.4776      2.00000
     21       2.2997      0.00000
     22       2.2997      0.00000
     23       2.6132      0.00000
     24       2.6132      0.00000
     25       3.3050      0.00000
     26       3.3051      0.00000
     27       3.9685      0.00000
     28       3.9687      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.8012      2.00000
      2     -22.8012      2.00000
      3     -22.8011      2.00000
      4     -22.8011      2.00000
      5     -14.7938      2.00000
      6     -14.7938      2.00000
      7     -14.7938      2.00000
      8     -14.7938      2.00000
      9     -10.3277      2.00000
     10     -10.3277      2.00000
     11     -10.3276      2.00000
     12     -10.3275      2.00000
     13      -9.2220      2.00000
     14      -9.2219      2.00000
     15      -9.2219      2.00000
     16      -9.2218      2.00000
     17      -5.2925      2.00000
     18      -5.2924      2.00000
     19      -5.2923      2.00000
     20      -5.2922      2.00000
     21       3.5462      0.00000
     22       3.5462      0.00000
     23       3.5462      0.00000
     24       3.5462      0.00000
     25       3.8156      0.00000
     26       3.8156      0.00000
     27       3.8157      0.00000
     28       3.8157      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
 10.297  13.696  -0.002   0.005  -0.002   0.008  -0.015   0.005
 13.696  18.215  -0.003   0.006  -0.002   0.010  -0.019   0.007
 -0.002  -0.003  -4.435  -0.003   0.001   8.685   0.006  -0.002
  0.005   0.006  -0.003  -4.429  -0.002   0.006   8.675   0.003
 -0.002  -0.002   0.001  -0.002  -4.436  -0.002   0.003   8.687
  0.008   0.010   8.685   0.006  -0.002 -19.152  -0.013   0.005
 -0.015  -0.019   0.006   8.675   0.003  -0.013 -19.131  -0.008
  0.005   0.007  -0.002   0.003   8.687   0.005  -0.008 -19.157
 total augmentation occupancy for first ion, spin component:           1
  7.363  -3.269  -0.091   0.067  -0.005  -0.025   0.030  -0.007
 -3.269   1.549   0.091  -0.115   0.032   0.017  -0.023   0.006
 -0.091   0.091   1.515  -0.070   0.009   0.137   0.003  -0.003
  0.067  -0.115  -0.070   1.599  -0.052   0.003   0.130   0.001
 -0.005   0.032   0.009  -0.052   1.485  -0.003   0.001   0.137
 -0.025   0.017   0.137   0.003  -0.003   0.014   0.001  -0.001
  0.030  -0.023   0.003   0.130   0.001   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.001   0.137  -0.001   0.001   0.014


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


    CHARGE:  cpu time    0.0416: real time    0.0417
    FORLOC:  cpu time    0.0157: real time    0.0158
    FORNL :  cpu time    0.0545: real time    0.0547
    STRESS:  cpu time    0.2708: real time    0.2718
    FORCOR:  cpu time    0.1208: real time    0.1246
    FORHAR:  cpu time    0.0391: real time    0.0392
    MIXING:  cpu time    0.0090: real time    0.0091
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.90631

 E6    (eV) :    -0.6563
 E8    (eV) :    -0.2500
 % E8        : 27.58
    FORVDW:  cpu time    0.0382: real time    0.0400

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    13.83657    13.83657    13.83657
  Ewald   17206.32011 17043.35229-18306.68030    -0.00377     0.00160     0.00013
  Hartree 17247.39258 17157.73697-17025.20285    -0.00100     0.00029     0.00005
  E(xc)    -159.45120  -159.84515  -161.03795    -0.00002     0.00001    -0.00001
  Local  -34902.96833-34659.53957 34834.26405     0.00410    -0.00158    -0.00011
  n-local   -73.66569   -76.94674   -85.22464    -0.00004     0.00001    -0.00001
  augment     2.67842     3.07251     4.40296     0.00004    -0.00000    -0.00007
  Kinetic   666.78065   679.27826   725.74447     0.00077    -0.00048     0.00028
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.92302    -0.94075    -0.21525    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.00009     0.00440    -0.11294     0.00008    -0.00016     0.00026
  in kB       0.00029     0.01371    -0.35147     0.00024    -0.00051     0.00081
  external pressure =       -0.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      514.83
      direct lattice vectors                 reciprocal lattice vectors
     3.988906595 -0.000007244  0.000000000     0.250695266  0.000000461  0.000000000
    -0.000007910  4.302210013  0.000000000     0.000000422  0.232438676  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     3.988906595  4.302210013 30.000000000     0.250695266  0.232438676  0.033333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.720E+01 -.340E+02 0.304E+03   0.898E+01 0.365E+02 -.309E+03   -.177E+01 -.248E+01 0.484E+01   0.711E-06 -.169E-07 -.257E-05
   -.721E+01 0.340E+02 -.304E+03   0.898E+01 -.365E+02 0.309E+03   -.177E+01 0.248E+01 -.484E+01   0.145E-05 0.473E-06 0.286E-05
   -.720E+01 -.340E+02 -.304E+03   0.897E+01 0.365E+02 0.309E+03   -.177E+01 -.248E+01 -.484E+01   -.276E-06 0.180E-05 0.190E-05
   -.720E+01 0.340E+02 0.304E+03   0.898E+01 -.365E+02 -.309E+03   -.177E+01 0.248E+01 0.484E+01   -.127E-06 -.209E-05 -.147E-05
   -.101E+02 -.212E+02 0.181E+03   0.117E+02 0.234E+02 -.186E+03   -.154E+01 -.220E+01 0.510E+01   -.100E-06 -.443E-07 -.194E-06
   -.101E+02 0.212E+02 -.181E+03   0.117E+02 -.234E+02 0.186E+03   -.154E+01 0.220E+01 -.510E+01   -.129E-07 0.912E-07 0.306E-06
   -.101E+02 -.212E+02 -.181E+03   0.117E+02 0.234E+02 0.186E+03   -.154E+01 -.220E+01 -.510E+01   -.131E-06 -.504E-07 0.148E-06
   -.101E+02 0.212E+02 0.181E+03   0.117E+02 -.234E+02 -.186E+03   -.154E+01 0.220E+01 0.510E+01   -.135E-06 -.388E-08 -.687E-07
   0.129E+02 -.389E+02 0.328E+03   -.206E+02 0.498E+02 -.345E+03   0.770E+01 -.109E+02 0.171E+02   0.750E-06 -.735E-06 0.852E-07
   0.129E+02 0.389E+02 -.328E+03   -.206E+02 -.498E+02 0.345E+03   0.770E+01 0.109E+02 -.171E+02   -.339E-06 0.119E-05 0.255E-06
   0.129E+02 -.389E+02 -.328E+03   -.206E+02 0.498E+02 0.345E+03   0.770E+01 -.109E+02 -.171E+02   0.167E-06 -.197E-06 0.261E-06
   0.129E+02 0.389E+02 0.328E+03   -.206E+02 -.498E+02 -.345E+03   0.770E+01 0.109E+02 0.171E+02   0.235E-06 -.213E-06 0.274E-06
 -----------------------------------------------------------------------------------------------
   -.175E+02 -.318E-03 0.239E-03   -.320E-13 0.000E+00 0.568E-13   0.175E+02 0.216E-03 -.551E-04   0.220E-05 0.208E-06 0.179E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.30121      3.86975     29.52279        -0.000030      0.000438     -0.000166
      0.30676      0.32977      0.73005        -0.000174     -0.000395     -0.000117
      2.30122      1.71864      0.73006        -0.000171      0.000498      0.000015
      0.30676      2.48088     29.52285        -0.000028     -0.000711     -0.000500
      2.59921      4.28565     28.54335        -0.000275      0.000107      0.000391
      0.60471      4.21596      1.70943        -0.000038      0.000091      0.000029
      2.59927      2.13456      1.70947        -0.000351      0.000093     -0.000205
      0.60480      2.06486     28.54348        -0.000408      0.000199      0.000079
      0.83511      3.82741     29.61232         0.000314     -0.000083      0.000647
      2.82957      0.37212      0.64049         0.000405     -0.000011     -0.000199
      0.83511      1.67631      0.64059         0.000432     -0.000325     -0.000426
      2.82957      2.52322     29.61235         0.000323      0.000100      0.000452
 -----------------------------------------------------------------------------------
    total drift:                                0.000423     -0.000102      0.000186


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.97285580 eV

  energy  without entropy=      -82.97285580  energy(sigma->0) =      -82.97285580
  enthalpy is  TOTEN    =       -82.97253446 eV   P V=        0.00032133



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


    POTLOK:  cpu time    0.1172: real time    0.1176


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


     LOOP+:  cpu time   23.9589: real time   24.1097
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    70379. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       7020. kBytes
   fftplans  :       9255. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :       7481. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       25.303
                            User time (sec):       24.644
                          System time (sec):        0.659
                         Elapsed time (sec):       25.500
  
                   Maximum memory used (kb):      116152.
                   Average memory used (kb):           0.
  
                          Minor page faults:        50277
                          Major page faults:            0
                 Voluntary context switches:         1077
