 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  20:03:17
 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 cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.576  0.900  0.984-   5 1.12  12 1.45   9 1.47  10 1.48
   2  0.076  0.076  0.024-   6 1.12  11 1.45  10 1.47   9 1.48
   3  0.576  0.400  0.024-   7 1.12  10 1.45  11 1.47  12 1.48
   4  0.076  0.576  0.984-   8 1.12   9 1.45  12 1.47  11 1.48
   5  0.653  0.999  0.951-   1 1.12
   6  0.153  0.977  0.057-   2 1.12
   7  0.653  0.499  0.057-   3 1.12
   8  0.152  0.477  0.951-   4 1.12
   9  0.209  0.890  0.987-   4 1.45   1 1.47   2 1.48
  10  0.709  0.086  0.022-   3 1.45   2 1.47   1 1.48
  11  0.209  0.390  0.022-   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       =     4.0010948181
 B/A-ratio  =     1.0768179439
 C/A-ratio  =     7.4979477778
  
  Lattice vectors:
  
 A1 = (   4.0010948181,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.3084506953,   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
  0.062483  0.000000  0.000000      2.000000
  0.124966  0.000000  0.000000      1.000000
  0.000000  0.058025  0.000000      2.000000
  0.062483  0.058025  0.000000      2.000000
  0.124966  0.058025  0.000000      2.000000
 -0.062483  0.058025  0.000000      2.000000
  0.000000  0.116051  0.000000      1.000000
  0.062483  0.116051  0.000000      2.000000
  0.124966  0.116051  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=  10858
   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  16.62, 15.43, 15.52 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.24, 30.87, 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.   9.23  9.94 69.19*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # 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=  -0.366E-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.               =      43.10       290.83
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.697516  1.318115  6.619631  0.486529
  Thomas-Fermi vector in A             =   1.780865
 
 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 :      517.16
      direct lattice vectors                 reciprocal lattice vectors
     4.001094818  0.000000000  0.000000000     0.249931593  0.000000000  0.000000000
     0.000000000  4.308450695  0.000000000     0.000000000  0.232101995  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     4.001094818  4.308450695 30.000000000     0.249931593  0.232101995  0.033333333


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.062
   0.06248290  0.00000000  0.00000000       0.125
   0.12496580  0.00000000  0.00000000       0.062
   0.00000000  0.05802550  0.00000000       0.125
   0.06248290  0.05802550  0.00000000       0.125
   0.12496580  0.05802550  0.00000000       0.125
  -0.06248290  0.05802550  0.00000000       0.125
   0.00000000  0.11605100  0.00000000       0.062
   0.06248290  0.11605100  0.00000000       0.125
   0.12496580  0.11605100  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) 
   0.57638799  0.89975267  0.98413050
   0.07647857  0.07627614  0.02432077
   0.57643398  0.39973604  0.02431133
   0.07637035  0.57629277  0.98409597
   0.65264712  0.99912273  0.95117790
   0.15310085  0.97729601  0.05730163
   0.65288155  0.49900118  0.05727493
   0.15244607  0.47729268  0.95110257
   0.20865589  0.88985398  0.98681207
   0.70874626  0.08612980  0.02164707
   0.20872537  0.38984478  0.02160153
   0.70864354  0.58614898  0.98679793
 
 position of ions in cartesian coordinates  (Angst):
   2.30618300  3.87654000 29.52391500
   0.30599800  0.32863200  0.72962300
   2.30636700  1.72224300  0.72934000
   0.30556500  2.48292900 29.52287900
   2.61130300  4.30467100 28.53533700
   0.61257100  4.21063170  1.71904900
   2.61224100  2.14992200  1.71824800
   0.60995118  2.05639200 28.53307700
   0.83485200  3.83389200 29.60436200
   2.83576100  0.37108600  0.64941200
   0.83513000  1.67962700  0.64804600
   2.83535000  2.52539400 29.60393800
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   26527
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:   26540
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:   26462
 k-point  4 :   0.0000 0.2500 0.0000  plane waves:   26594
 k-point  5 :   0.2500 0.2500 0.0000  plane waves:   26571
 k-point  6 :   0.5000 0.2500 0.0000  plane waves:   26596
 k-point  7 :  -0.2500 0.2500 0.0000  plane waves:   26571
 k-point  8 :   0.0000 0.5000 0.0000  plane waves:   26532
 k-point  9 :   0.2500 0.5000 0.0000  plane waves:   26598
 k-point 10 :   0.5000 0.5000 0.0000  plane waves:   26668

 maximum and minimum number of plane-waves per node :      3367     3278

 maximum number of plane-waves:     26668
 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    70415. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       7037. kBytes
   fftplans  :       9256. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :       7499. 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          748 (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    0.0018: real time    0.0018


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


    POTLOK:  cpu time    0.1282: real time    0.1355
    SETDIJ:  cpu time    0.0009: real time    0.0011
     EDDAV:  cpu time    0.6054: real time    0.6097
       DOS:  cpu time    0.0005: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.7351: real time    0.7468

 eigenvalue-minimisations  :   560
 total energy-change (2. order) : 0.4515173E+03  (-0.1710652E+04)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00072056
  eigenvalues    EBANDS =      -106.48088872
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       451.51726530 eV

  energy without entropy =      451.51798585  energy(sigma->0) =      451.51762558


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




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


     EDDAV:  cpu time    0.8580: real time    0.8619
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.8581: real time    0.8621

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.4486991E+03  (-0.4307671E+03)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -555.18069994
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.81817464 eV

  energy without entropy =        2.81817464  energy(sigma->0) =        2.81817464


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




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


     EDDAV:  cpu time    0.6594: real time    0.6635
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6596: real time    0.6637

 eigenvalue-minimisations  :   648
 total energy-change (2. order) :-0.8587705E+02  (-0.8566131E+02)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -641.05774630
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -83.05887172 eV

  energy without entropy =      -83.05887172  energy(sigma->0) =      -83.05887172


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




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


     EDDAV:  cpu time    0.7779: real time    0.7805
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7781: real time    0.7806

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.3190361E+01  (-0.3180051E+01)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -644.24810700
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.24923242 eV

  energy without entropy =      -86.24923242  energy(sigma->0) =      -86.24923242


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




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


     EDDAV:  cpu time    0.7828: real time    0.7858
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0443: real time    0.0446
    MIXING:  cpu time    0.0058: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.8331: real time    0.8371

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.6563439E-01  (-0.6551606E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.5581767 magnetization 

 Broyden mixing:
  rms(total) = 0.14707E+01    rms(broyden)= 0.14706E+01
  rms(prec ) = 0.15082E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -644.31374139
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.31486681 eV

  energy without entropy =      -86.31486681  energy(sigma->0) =      -86.31486681


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




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


    POTLOK:  cpu time    0.1122: real time    0.1129
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.7661: real time    0.7681
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0060: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.9272: real time    0.9301

 eigenvalue-minimisations  :   780
 total energy-change (2. order) : 0.3372609E+01  (-0.6257860E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4295419 magnetization 

 Broyden mixing:
  rms(total) = 0.77726E+00    rms(broyden)= 0.77726E+00
  rms(prec ) = 0.79290E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6554
  1.6554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17190.08642804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       147.21709640
  PAW double counting   =      1985.02350889    -1992.88345589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.40594542
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.94225757 eV

  energy without entropy =      -82.94225757  energy(sigma->0) =      -82.94225757


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




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


    POTLOK:  cpu time    0.1099: real time    0.1106
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.7225: real time    0.7244
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.8808: real time    0.8834

 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.7981340E+00  (-0.1537308E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3940124 magnetization 

 Broyden mixing:
  rms(total) = 0.30441E+00    rms(broyden)= 0.30441E+00
  rms(prec ) = 0.30935E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8182
  1.2298  2.4066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17232.51446604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.22428182
  PAW double counting   =      2901.71404554    -2910.12721995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -547.63373145
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14412359 eV

  energy without entropy =      -82.14412359  energy(sigma->0) =      -82.14412359


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




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


    POTLOK:  cpu time    0.1081: real time    0.1086
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.7523: real time    0.7544
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0437: real time    0.0438
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    0.9120: real time    0.9147

 eigenvalue-minimisations  :   764
 total energy-change (2. order) : 0.7793087E-01  (-0.2435011E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3962702 magnetization 

 Broyden mixing:
  rms(total) = 0.76196E-01    rms(broyden)= 0.76196E-01
  rms(prec ) = 0.80116E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7392
  1.1817  2.3106  1.7252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17252.95838906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.96420159
  PAW double counting   =      3470.55831229    -3479.15036259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -527.67292144
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06619272 eV

  energy without entropy =      -82.06619272  energy(sigma->0) =      -82.06619272


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




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


    POTLOK:  cpu time    0.1108: real time    0.1112
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.6993: real time    0.7010
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0058: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.8588: real time    0.8610

 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.1054956E-01  (-0.3402095E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3940882 magnetization 

 Broyden mixing:
  rms(total) = 0.21390E-01    rms(broyden)= 0.21390E-01
  rms(prec ) = 0.27143E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6572
  2.4752  1.1048  1.1048  1.9442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17258.44864856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.95154590
  PAW double counting   =      3507.00612349    -3515.56681505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -522.19081543
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05564316 eV

  energy without entropy =      -82.05564316  energy(sigma->0) =      -82.05564316


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




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


    POTLOK:  cpu time    0.1158: real time    0.1163
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.7463: real time    0.7484
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.9107: real time    0.9134

 eigenvalue-minimisations  :   776
 total energy-change (2. order) : 0.3964898E-02  (-0.2689672E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3939716 magnetization 

 Broyden mixing:
  rms(total) = 0.11138E-01    rms(broyden)= 0.11138E-01
  rms(prec ) = 0.17210E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6781
  2.3132  2.3132  1.0613  1.3512  1.3512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17263.43401366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.99354084
  PAW double counting   =      3533.92192231    -3542.47905312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.24704111
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05167826 eV

  energy without entropy =      -82.05167826  energy(sigma->0) =      -82.05167826


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




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


    POTLOK:  cpu time    0.1089: real time    0.1095
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6750: real time    0.6769
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.8334: real time    0.8359

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.1971561E-02  (-0.3336540E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3943086 magnetization 

 Broyden mixing:
  rms(total) = 0.82619E-02    rms(broyden)= 0.82619E-02
  rms(prec ) = 0.11907E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7680
  3.1812  2.5445  1.7353  1.0550  1.0460  1.0460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17270.16470603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.01906681
  PAW double counting   =      3521.30553850    -3529.85730530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.54526717
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.04970670 eV

  energy without entropy =      -82.04970670  energy(sigma->0) =      -82.04970670


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




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


    POTLOK:  cpu time    0.1091: real time    0.1098
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.6908: real time    0.6928
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8496: real time    0.8526

 eigenvalue-minimisations  :   688
 total energy-change (2. order) : 0.2515505E-03  (-0.1964199E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3929634 magnetization 

 Broyden mixing:
  rms(total) = 0.43963E-02    rms(broyden)= 0.43962E-02
  rms(prec ) = 0.64002E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9301
  3.8537  2.6818  1.8881  1.8881  0.9562  1.1215  1.1215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17276.53340910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06304032
  PAW double counting   =      3524.80259891    -3533.35352225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -504.22112952
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.04945515 eV

  energy without entropy =      -82.04945515  energy(sigma->0) =      -82.04945515


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




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


    POTLOK:  cpu time    0.1097: real time    0.1103
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.6514: real time    0.6531
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.8107: real time    0.8132

 eigenvalue-minimisations  :   652
 total energy-change (2. order) :-0.1411480E-02  (-0.5622342E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927001 magnetization 

 Broyden mixing:
  rms(total) = 0.33811E-02    rms(broyden)= 0.33810E-02
  rms(prec ) = 0.41657E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0462
  5.4325  2.5442  2.3917  1.7169  0.9382  1.1482  1.0990  1.0990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17280.27377596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06518164
  PAW double counting   =      3520.59122223    -3529.13896531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -500.48749573
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05086663 eV

  energy without entropy =      -82.05086663  energy(sigma->0) =      -82.05086663


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




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


    POTLOK:  cpu time    0.1124: real time    0.1130
    SETDIJ:  cpu time    0.0073: real time    0.0074
     EDDAV:  cpu time    0.7105: real time    0.7123
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0426: real time    0.0427
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.8797: real time    0.8822

 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.7172706E-03  (-0.1867421E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927705 magnetization 

 Broyden mixing:
  rms(total) = 0.15296E-02    rms(broyden)= 0.15296E-02
  rms(prec ) = 0.20310E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2055
  6.4819  2.9901  2.4180  2.1409  1.4893  1.1499  1.1499  0.9680  1.0615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17282.27967993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.07068589
  PAW double counting   =      3520.44312542    -3528.99209050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.48659128
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05158390 eV

  energy without entropy =      -82.05158390  energy(sigma->0) =      -82.05158390


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




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


    POTLOK:  cpu time    0.1217: real time    0.1223
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.6743: real time    0.6768
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0425: real time    0.0426
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    0.8486: real time    0.8518

 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.8480704E-03  (-0.1027572E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3928149 magnetization 

 Broyden mixing:
  rms(total) = 0.87903E-03    rms(broyden)= 0.87903E-03
  rms(prec ) = 0.10771E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2229
  7.1869  3.3831  2.5074  2.0631  1.7010  1.1371  1.1371  1.1859  0.9638  0.9638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.29302097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06802921
  PAW double counting   =      3520.59399589    -3529.14365993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.47074266
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05243197 eV

  energy without entropy =      -82.05243197  energy(sigma->0) =      -82.05243197


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




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


    POTLOK:  cpu time    0.1086: real time    0.1091
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6674: real time    0.6695
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    0.8261: real time    0.8289

 eigenvalue-minimisations  :   668
 total energy-change (2. order) :-0.3655683E-03  (-0.2303411E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927682 magnetization 

 Broyden mixing:
  rms(total) = 0.68286E-03    rms(broyden)= 0.68286E-03
  rms(prec ) = 0.79440E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3796
  7.8289  4.2318  2.6001  2.6001  2.0253  1.6076  1.1429  1.1429  1.0354  1.0354
  0.9249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.55583027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06865996
  PAW double counting   =      3520.86545907    -3529.41518210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.20887068
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05279754 eV

  energy without entropy =      -82.05279754  energy(sigma->0) =      -82.05279754


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




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


    POTLOK:  cpu time    0.1072: real time    0.1077
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.6399: real time    0.6422
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.7973: real time    0.8002

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.3525045E-03  (-0.6589156E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927031 magnetization 

 Broyden mixing:
  rms(total) = 0.45783E-03    rms(broyden)= 0.45783E-03
  rms(prec ) = 0.49615E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3885
  7.8785  5.0626  2.8131  2.5456  1.8560  1.6125  1.6125  1.1537  1.1537  0.9494
  1.0124  1.0124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.69464878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06829377
  PAW double counting   =      3520.86827930    -3529.41719885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.07084198
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05315005 eV

  energy without entropy =      -82.05315005  energy(sigma->0) =      -82.05315005


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




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


    POTLOK:  cpu time    0.1079: real time    0.1084
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.6870: real time    0.6890
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    0.8454: real time    0.8479

 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.5646751E-04  (-0.6540519E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927412 magnetization 

 Broyden mixing:
  rms(total) = 0.13958E-03    rms(broyden)= 0.13958E-03
  rms(prec ) = 0.18165E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3830
  8.1711  5.2621  2.8942  2.6258  2.0948  2.0948  1.4342  1.1743  1.1743  1.0656
  1.0656  0.9614  0.9614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.76977182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06831723
  PAW double counting   =      3520.82765560    -3529.37683954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.99553447
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05320651 eV

  energy without entropy =      -82.05320651  energy(sigma->0) =      -82.05320651


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




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


    POTLOK:  cpu time    0.1087: real time    0.1093
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6404: real time    0.6420
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0103: real time    0.0103
    --------------------------------------------
      LOOP:  cpu time    0.8018: real time    0.8041

 eigenvalue-minimisations  :   612
 total energy-change (2. order) :-0.4594184E-04  (-0.3838803E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927400 magnetization 

 Broyden mixing:
  rms(total) = 0.80305E-04    rms(broyden)= 0.80305E-04
  rms(prec ) = 0.10680E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3750
  8.0440  5.9024  3.0555  2.7041  2.5708  1.8525  1.5309  1.1909  1.1909  1.1137
  1.1137  0.9494  1.0159  1.0159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.78301856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06778319
  PAW double counting   =      3520.78044668    -3529.32962302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.98180723
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05325246 eV

  energy without entropy =      -82.05325246  energy(sigma->0) =      -82.05325246


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




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


    POTLOK:  cpu time    0.1090: real time    0.1099
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.6544: real time    0.6561
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.8135: real time    0.8163

 eigenvalue-minimisations  :   612
 total energy-change (2. order) :-0.1815147E-04  (-0.9780835E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927365 magnetization 

 Broyden mixing:
  rms(total) = 0.41741E-04    rms(broyden)= 0.41741E-04
  rms(prec ) = 0.61343E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4308
  8.1183  6.3932  3.8432  2.8087  2.4131  2.0025  2.0025  1.1808  1.1808  1.2505
  1.1933  1.1933  0.9605  0.9605  0.9612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.81002687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06790484
  PAW double counting   =      3520.79328611    -3529.34251468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.95488649
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05327061 eV

  energy without entropy =      -82.05327061  energy(sigma->0) =      -82.05327061


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




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


    POTLOK:  cpu time    0.1091: real time    0.1097
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.5791: real time    0.5808
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    0.7392: real time    0.7415

 eigenvalue-minimisations  :   548
 total energy-change (2. order) :-0.1225865E-04  (-0.5394229E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927343 magnetization 

 Broyden mixing:
  rms(total) = 0.26442E-04    rms(broyden)= 0.26442E-04
  rms(prec ) = 0.34275E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4592
  8.1023  6.9889  4.4032  2.8858  2.4709  2.4709  1.7833  1.6130  1.1966  1.1966
  1.1698  1.1698  1.0028  1.0028  0.9652  0.9244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83559219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06793449
  PAW double counting   =      3520.76818716    -3529.31739271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92938611
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05328287 eV

  energy without entropy =      -82.05328287  energy(sigma->0) =      -82.05328287


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




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


    POTLOK:  cpu time    0.1095: real time    0.1101
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.5810: real time    0.5828
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    0.7411: real time    0.7436

 eigenvalue-minimisations  :   516
 total energy-change (2. order) :-0.3885239E-05  (-0.4377686E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927335 magnetization 

 Broyden mixing:
  rms(total) = 0.20145E-04    rms(broyden)= 0.20145E-04
  rms(prec ) = 0.23524E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5116
  7.8660  7.8660  4.8443  3.1119  2.6742  2.4109  2.0923  1.8020  1.4590  1.1784
  1.1784  1.1883  1.1883  0.9653  0.9653  0.9805  0.9262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84399999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06791032
  PAW double counting   =      3520.80663725    -3529.35581936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92098145
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05328675 eV

  energy without entropy =      -82.05328675  energy(sigma->0) =      -82.05328675


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




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


    POTLOK:  cpu time    0.1098: real time    0.1103
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.5161: real time    0.5176
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    0.6766: real time    0.6788

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.2276991E-05  (-0.1793000E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927333 magnetization 

 Broyden mixing:
  rms(total) = 0.97093E-05    rms(broyden)= 0.97092E-05
  rms(prec ) = 0.10807E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5682
  8.3269  8.2919  5.4710  3.5544  2.7837  2.5097  2.2318  1.8761  1.5794  1.2142
  1.2142  1.1553  1.1553  1.0195  1.0195  0.9558  0.9345  0.9345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.85109367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06795182
  PAW double counting   =      3520.80319657    -3529.35238750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.91392273
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05328903 eV

  energy without entropy =      -82.05328903  energy(sigma->0) =      -82.05328903


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




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


    POTLOK:  cpu time    0.1140: real time    0.1150
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.5713: real time    0.5730
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0431: real time    0.0432
    MIXING:  cpu time    0.0094: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time    0.7387: real time    0.7415

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.6641608E-06  (-0.7499916E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927343 magnetization 

 Broyden mixing:
  rms(total) = 0.75373E-05    rms(broyden)= 0.75372E-05
  rms(prec ) = 0.80262E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5812
  8.5379  8.5379  5.6267  3.9149  2.7191  2.4025  2.4025  1.8849  1.8849  1.5031
  1.1811  1.1811  1.1589  1.1589  0.9301  0.9880  0.9880  1.0207  1.0207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.85328078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06794933
  PAW double counting   =      3520.79463899    -3529.34383469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.91172903
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05328969 eV

  energy without entropy =      -82.05328969  energy(sigma->0) =      -82.05328969


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




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


    POTLOK:  cpu time    0.1104: real time    0.1110
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5459: real time    0.5477
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    0.7084: real time    0.7108

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.2143565E-06  (-0.2249812E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927337 magnetization 

 Broyden mixing:
  rms(total) = 0.17280E-05    rms(broyden)= 0.17278E-05
  rms(prec ) = 0.18893E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5432
  9.1948  8.2671  5.7618  4.0365  2.8221  2.4843  2.4843  2.0109  1.8575  1.4398
  1.1743  1.1743  1.1973  1.1973  0.9876  0.9876  1.0164  0.9511  0.9093  0.9093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.85262714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06793881
  PAW double counting   =      3520.79641830    -3529.34561169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.91237466
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05328991 eV

  energy without entropy =      -82.05328991  energy(sigma->0) =      -82.05328991


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




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


    POTLOK:  cpu time    0.1106: real time    0.1113
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.5902: real time    0.5918
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    0.7524: real time    0.7548

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4800950E-07  (-0.3323669E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927339 magnetization 

 Broyden mixing:
  rms(total) = 0.98693E-06    rms(broyden)= 0.98691E-06
  rms(prec ) = 0.10829E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5110
  9.3160  8.2631  5.8299  4.1524  2.7626  2.7626  2.4910  1.9713  1.9713  1.4957
  1.1975  1.1975  1.1650  1.1650  1.0646  0.9746  0.9406  0.9576  0.9576  1.0479
  1.0479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.85271458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06793827
  PAW double counting   =      3520.79525391    -3529.34444733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.91228672
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05328995 eV

  energy without entropy =      -82.05328995  energy(sigma->0) =      -82.05328995


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




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


    POTLOK:  cpu time    0.1106: real time    0.1112
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5369: real time    0.5385
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0464: real time    0.0465
    MIXING:  cpu time    0.0124: real time    0.0124
    --------------------------------------------
      LOOP:  cpu time    0.7085: real time    0.7108

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.2405022E-07  (-0.1162132E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927339 magnetization 

 Broyden mixing:
  rms(total) = 0.59353E-06    rms(broyden)= 0.59352E-06
  rms(prec ) = 0.64214E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4935
  9.3713  8.2885  5.8667  4.2903  2.9271  2.7336  2.5114  2.2936  1.7320  1.7320
  1.3676  1.3676  1.1953  1.1953  1.1449  1.1449  1.0448  0.9990  0.9641  0.9346
  0.9346  0.8177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.85269875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06793749
  PAW double counting   =      3520.79450515    -3529.34369867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.91230169
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05328998 eV

  energy without entropy =      -82.05328998  energy(sigma->0) =      -82.05328998


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




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


    POTLOK:  cpu time    0.1184: real time    0.1189
    SETDIJ:  cpu time    0.0008: real time    0.0007
     EDDAV:  cpu time    0.5338: real time    0.5354
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0085: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    0.7034: real time    0.7056

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.1158469E-07  (-0.6186163E-11)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927339 magnetization 

 Broyden mixing:
  rms(total) = 0.37371E-06    rms(broyden)= 0.37370E-06
  rms(prec ) = 0.39533E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4715
  9.3933  8.2932  5.8976  4.3846  3.1662  2.8378  2.4646  2.0457  2.0457  1.6025
  1.6025  1.3320  1.3320  1.1862  1.1862  1.1253  1.1253  1.0294  1.0294  0.9411
  0.9411  0.9397  0.9431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.85269002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06793690
  PAW double counting   =      3520.79506465    -3529.34425793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.91231008
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05328999 eV

  energy without entropy =      -82.05328999  energy(sigma->0) =      -82.05328999


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




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


    POTLOK:  cpu time    0.1129: real time    0.1135
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.5451: real time    0.5466
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6595: real time    0.6616

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.3414243E-08  (-0.1042000E-11)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927339 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.85272200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06793765
  PAW double counting   =      3520.79492652    -3529.34411998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.91227868
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05328999 eV

  energy without entropy =      -82.05328999  energy(sigma->0) =      -82.05328999


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




 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 -59.7776       2 -59.7782       3 -59.7780       4 -59.7785       5 -40.6242
       6 -40.6202       7 -40.6211       8 -40.6226       9 -72.5505      10 -72.5507
      11 -72.5506      12 -72.5506
 
 
 
 E-fermi :  -3.1088     XC(G=0):  -1.9598     alpha+bet : -1.6608


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7161      2.00000
      2     -21.3813      2.00000
      3     -20.6292      2.00000
      4     -20.4250      2.00000
      5     -17.2646      2.00000
      6     -15.5158      2.00000
      7     -14.8873      2.00000
      8     -13.4847      2.00000
      9     -12.6369      2.00000
     10     -12.2236      2.00000
     11     -11.0309      2.00000
     12     -11.0287      2.00000
     13      -9.9202      2.00000
     14      -9.3138      2.00000
     15      -8.4779      2.00000
     16      -7.6968      2.00000
     17      -5.1004      2.00000
     18      -4.0451      2.00000
     19      -3.7236      2.00000
     20      -3.1669      2.00000
     21       0.4816      0.00000
     22       0.5557      0.00000
     23       1.3731      0.00000
     24       1.5919      0.00000
     25       1.9579      0.00000
     26       2.3836      0.00000
     27       2.4710      0.00000
     28       2.6973      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2886      2.00000
      2     -22.0704      2.00000
      3     -21.0807      2.00000
      4     -20.4542      2.00000
      5     -16.6638      2.00000
      6     -16.1334      2.00000
      7     -15.1886      2.00000
      8     -12.8575      2.00000
      9     -12.3054      2.00000
     10     -10.8862      2.00000
     11     -10.7131      2.00000
     12     -10.2804      2.00000
     13      -9.8604      2.00000
     14      -9.8409      2.00000
     15      -9.1418      2.00000
     16      -8.1832      2.00000
     17      -4.8507      2.00000
     18      -4.5155      2.00000
     19      -4.3437      2.00000
     20      -3.5192      2.00000
     21       0.8818      0.00000
     22       1.0550      0.00000
     23       1.9552      0.00000
     24       2.1562      0.00000
     25       2.5118      0.00000
     26       2.8923      0.00000
     27       3.2334      0.00000
     28       3.4437      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0317      2.00000
      2     -24.0307      2.00000
      3     -20.4737      2.00000
      4     -20.4722      2.00000
      5     -17.2905      2.00000
      6     -17.2874      2.00000
      7     -12.4804      2.00000
      8     -12.4776      2.00000
      9     -11.6822      2.00000
     10     -11.6806      2.00000
     11     -10.8673      2.00000
     12     -10.8661      2.00000
     13      -9.1136      2.00000
     14      -9.1121      2.00000
     15      -9.0012      2.00000
     16      -8.9998      2.00000
     17      -5.0999      2.00000
     18      -5.0952      2.00000
     19      -4.2059      2.00000
     20      -4.2030      2.00000
     21       2.1902      0.00000
     22       2.1907      0.00000
     23       2.6305      0.00000
     24       2.6322      0.00000
     25       3.1521      0.00000
     26       3.1524      0.00000
     27       3.7071      0.00000
     28       3.7071      0.00000

 k-point     4 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.3743      2.00000
      2     -22.8539      2.00000
      3     -20.1611      2.00000
      4     -19.5380      2.00000
      5     -17.1350      2.00000
      6     -16.6880      2.00000
      7     -13.5066      2.00000
      8     -13.4025      2.00000
      9     -13.4002      2.00000
     10     -12.4125      2.00000
     11     -10.9708      2.00000
     12     -10.0196      2.00000
     13      -9.8446      2.00000
     14      -9.1324      2.00000
     15      -8.9890      2.00000
     16      -7.6197      2.00000
     17      -5.2956      2.00000
     18      -4.1747      2.00000
     19      -4.0026      2.00000
     20      -3.4704      2.00000
     21       0.8020      0.00000
     22       0.8505      0.00000
     23       1.8627      0.00000
     24       2.0764      0.00000
     25       2.3042      0.00000
     26       2.6889      0.00000
     27       2.8093      0.00000
     28       2.8521      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -24.9500      2.00000
      2     -22.4721      2.00000
      3     -21.7689      2.00000
      4     -20.0650      2.00000
      5     -17.0566      2.00000
      6     -15.3397      2.00000
      7     -14.7159      2.00000
      8     -12.7395      2.00000
      9     -12.2982      2.00000
     10     -11.5410      2.00000
     11     -11.4828      2.00000
     12      -9.8062      2.00000
     13      -9.6085      2.00000
     14      -9.1997      2.00000
     15      -9.0233      2.00000
     16      -8.0836      2.00000
     17      -5.2244      2.00000
     18      -4.5898      2.00000
     19      -4.5520      2.00000
     20      -3.8942      2.00000
     21       1.2328      0.00000
     22       1.2910      0.00000
     23       2.4349      0.00000
     24       2.6448      0.00000
     25       2.7748      0.00000
     26       3.1127      0.00000
     27       3.2399      0.00000
     28       3.4253      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -23.7043      2.00000
      2     -23.7034      2.00000
      3     -21.4021      2.00000
      4     -21.4018      2.00000
      5     -16.3288      2.00000
      6     -16.3274      2.00000
      7     -13.2817      2.00000
      8     -13.2801      2.00000
      9     -11.1064      2.00000
     10     -11.1051      2.00000
     11     -10.5744      2.00000
     12     -10.5732      2.00000
     13      -9.1603      2.00000
     14      -9.1588      2.00000
     15      -8.9827      2.00000
     16      -8.9814      2.00000
     17      -5.1935      2.00000
     18      -5.1897      2.00000
     19      -4.6964      2.00000
     20      -4.6945      2.00000
     21       2.5313      0.00000
     22       2.5325      0.00000
     23       2.7065      0.00000
     24       2.7076      0.00000
     25       3.4514      0.00000
     26       3.4521      0.00000
     27       4.0886      0.00000
     28       4.0892      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -24.9500      2.00000
      2     -22.4721      2.00000
      3     -21.7689      2.00000
      4     -20.0650      2.00000
      5     -17.0562      2.00000
      6     -15.3396      2.00000
      7     -14.7167      2.00000
      8     -12.7399      2.00000
      9     -12.2987      2.00000
     10     -11.5413      2.00000
     11     -11.4811      2.00000
     12      -9.8044      2.00000
     13      -9.6086      2.00000
     14      -9.2007      2.00000
     15      -9.0236      2.00000
     16      -8.0841      2.00000
     17      -5.2256      2.00000
     18      -4.5895      2.00000
     19      -4.5522      2.00000
     20      -3.8934      2.00000
     21       1.2326      0.00000
     22       1.2910      0.00000
     23       2.4349      0.00000
     24       2.6447      0.00000
     25       2.7746      0.00000
     26       3.1122      0.00000
     27       3.2404      0.00000
     28       3.4077      0.00000

 k-point     8 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.3802      2.00000
      2     -24.3797      2.00000
      3     -19.5316      2.00000
      4     -19.5302      2.00000
      5     -17.0296      2.00000
      6     -17.0285      2.00000
      7     -14.0304      2.00000
      8     -14.0293      2.00000
      9     -11.8122      2.00000
     10     -11.8111      2.00000
     11     -10.8737      2.00000
     12     -10.8710      2.00000
     13      -9.5061      2.00000
     14      -9.5028      2.00000
     15      -8.0757      2.00000
     16      -8.0726      2.00000
     17      -4.9269      2.00000
     18      -4.9254      2.00000
     19      -4.0802      2.00000
     20      -4.0779      2.00000
     21       1.7638      0.00000
     22       1.7645      0.00000
     23       2.2780      0.00000
     24       2.2786      0.00000
     25       3.3731      0.00000
     26       3.3731      0.00000
     27       3.4908      0.00000
     28       3.4923      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.9674      2.00000
      2     -23.9669      2.00000
      3     -20.9403      2.00000
      4     -20.9395      2.00000
      5     -16.1345      2.00000
      6     -16.1343      2.00000
      7     -13.0905      2.00000
      8     -13.0897      2.00000
      9     -12.6106      2.00000
     10     -12.6100      2.00000
     11     -10.4007      2.00000
     12     -10.3980      2.00000
     13      -9.2737      2.00000
     14      -9.2710      2.00000
     15      -8.2070      2.00000
     16      -8.2051      2.00000
     17      -5.2679      2.00000
     18      -5.2657      2.00000
     19      -4.5191      2.00000
     20      -4.5176      2.00000
     21       2.2290      0.00000
     22       2.2297      0.00000
     23       2.5556      0.00000
     24       2.5558      0.00000
     25       3.2343      0.00000
     26       3.2351      0.00000
     27       3.9532      0.00000
     28       3.9533      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.7646      2.00000
      2     -22.7639      2.00000
      3     -22.7630      2.00000
      4     -22.7627      2.00000
      5     -14.7679      2.00000
      6     -14.7676      2.00000
      7     -14.7665      2.00000
      8     -14.7659      2.00000
      9     -10.3127      2.00000
     10     -10.3120      2.00000
     11     -10.3114      2.00000
     12     -10.3099      2.00000
     13      -9.1718      2.00000
     14      -9.1713      2.00000
     15      -9.1699      2.00000
     16      -9.1694      2.00000
     17      -5.3367      2.00000
     18      -5.3346      2.00000
     19      -5.3340      2.00000
     20      -5.3332      2.00000
     21       3.4577      0.00000
     22       3.4583      0.00000
     23       3.4586      0.00000
     24       3.4605      0.00000
     25       3.7130      0.00000
     26       3.7144      0.00000
     27       3.7156      0.00000
     28       3.7160      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
 10.300  13.699  -0.003   0.005  -0.002   0.008  -0.015   0.006
 13.699  18.220  -0.003   0.006  -0.002   0.010  -0.020   0.007
 -0.003  -0.003  -4.438  -0.003   0.001   8.693   0.006  -0.003
  0.005   0.006  -0.003  -4.433  -0.002   0.006   8.682   0.004
 -0.002  -0.002   0.001  -0.002  -4.439  -0.003   0.004   8.695
  0.008   0.010   8.693   0.006  -0.003 -19.169  -0.013   0.005
 -0.015  -0.020   0.006   8.682   0.004  -0.013 -19.147  -0.008
  0.006   0.007  -0.003   0.004   8.695   0.005  -0.008 -19.173
 total augmentation occupancy for first ion, spin component:           1
  7.224  -3.190  -0.097   0.074  -0.009  -0.026   0.030  -0.007
 -3.190   1.508   0.095  -0.116   0.034   0.018  -0.023   0.006
 -0.097   0.095   1.504  -0.067   0.009   0.135   0.003  -0.003
  0.074  -0.116  -0.067   1.576  -0.049   0.003   0.127   0.002
 -0.009   0.034   0.009  -0.049   1.473  -0.003   0.002   0.135
 -0.026   0.018   0.135   0.003  -0.003   0.014   0.001  -0.001
  0.030  -0.023   0.003   0.127   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.135  -0.001   0.001   0.014


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


    CHARGE:  cpu time    0.0440: real time    0.0441
    FORLOC:  cpu time    0.0158: real time    0.0158
    FORNL :  cpu time    0.0546: real time    0.0550
    STRESS:  cpu time    0.2738: real time    0.2748
    FORCOR:  cpu time    0.1248: real time    0.1252
    FORHAR:  cpu time    0.0391: real time    0.0393
    MIXING:  cpu time    0.0084: real time    0.0084
    OFIELD:  cpu time    0.0001: real time    0.0002

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

         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)   -0.90105

 E6    (eV) :    -0.6525
 E8    (eV) :    -0.2485
 % E8        : 27.58
    FORVDW:  cpu time    0.0377: real time    0.0397

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    13.77444    13.77444    13.77444
  Ewald   17107.69514 16946.03860-18207.06979     0.05282     0.00134     0.05513
  Hartree 17151.11794 17062.17507-16929.44031     0.01168     0.00460     0.00315
  E(xc)    -159.06813  -159.45830  -160.64217     0.00029    -0.00008     0.00078
  Local  -34708.08956-34466.67472 34638.03597    -0.05337    -0.00810    -0.04833
  n-local   -72.81187   -76.11140   -84.35290    -0.00017    -0.00015     0.00244
  augment     2.67497     3.06845     4.41075    -0.00024     0.00003    -0.00043
  Kinetic   664.17888   676.80252   723.36688    -0.00705     0.00748    -0.05042
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.91673    -0.93447    -0.21497     0.00000     0.00001    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.44493    -1.31982    -2.13210     0.00396     0.00513    -0.03768
  in kB      -4.47648    -4.08887    -6.60538     0.01227     0.01590    -0.11674
  external pressure =       -5.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      517.16
      direct lattice vectors                 reciprocal lattice vectors
     4.001094818  0.000000000  0.000000000     0.249931593  0.000000000  0.000000000
     0.000000000  4.308450695  0.000000000     0.000000000  0.232101995  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     4.001094818  4.308450695 30.000000000     0.249931593  0.232101995  0.033333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.732E+01 -.341E+02 0.301E+03   0.919E+01 0.367E+02 -.306E+03   -.176E+01 -.249E+01 0.466E+01   -.187E-06 -.387E-06 -.429E-06
   -.727E+01 0.341E+02 -.302E+03   0.914E+01 -.367E+02 0.307E+03   -.176E+01 0.248E+01 -.466E+01   -.781E-08 -.431E-07 0.327E-06
   -.731E+01 -.341E+02 -.302E+03   0.918E+01 0.367E+02 0.307E+03   -.176E+01 -.248E+01 -.466E+01   -.223E-07 0.532E-07 0.271E-06
   -.732E+01 0.342E+02 0.302E+03   0.919E+01 -.368E+02 -.307E+03   -.176E+01 0.248E+01 0.467E+01   -.280E-06 0.286E-06 -.477E-06
   -.100E+02 -.210E+02 0.179E+03   0.114E+02 0.229E+02 -.184E+03   -.150E+01 -.215E+01 0.489E+01   -.249E-07 -.175E-07 -.206E-06
   -.100E+02 0.209E+02 -.179E+03   0.114E+02 -.229E+02 0.184E+03   -.150E+01 0.214E+01 -.488E+01   0.265E-07 -.588E-07 0.337E-06
   -.100E+02 -.209E+02 -.179E+03   0.114E+02 0.229E+02 0.184E+03   -.150E+01 -.215E+01 -.488E+01   0.115E-07 0.378E-07 0.318E-06
   -.999E+01 0.209E+02 0.179E+03   0.114E+02 -.229E+02 -.184E+03   -.149E+01 0.214E+01 0.489E+01   -.146E-07 0.145E-07 -.222E-06
   0.128E+02 -.390E+02 0.330E+03   -.206E+02 0.499E+02 -.348E+03   0.774E+01 -.110E+02 0.175E+02   0.902E-07 -.187E-06 -.113E-05
   0.128E+02 0.390E+02 -.331E+03   -.205E+02 -.500E+02 0.348E+03   0.774E+01 0.110E+02 -.176E+02   -.570E-06 -.467E-06 0.883E-06
   0.128E+02 -.390E+02 -.330E+03   -.206E+02 0.500E+02 0.347E+03   0.774E+01 -.110E+02 -.175E+02   -.286E-06 0.439E-06 0.744E-06
   0.128E+02 0.390E+02 0.330E+03   -.206E+02 -.500E+02 -.348E+03   0.775E+01 0.110E+02 0.176E+02   -.593E-07 0.228E-06 -.108E-05
 -----------------------------------------------------------------------------------------------
   -.179E+02 0.184E-01 -.281E-01   0.711E-14 -.142E-13 0.568E-13   0.179E+02 -.184E-01 0.281E-01   -.132E-05 -.103E-06 -.662E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.30618      3.87654     29.52391         0.105892      0.097689     -0.317618
      0.30600      0.32863      0.72962         0.104046     -0.098555      0.323176
      2.30637      1.72224      0.72934         0.107254      0.102743      0.321325
      0.30556      2.48293     29.52288         0.105113     -0.099663     -0.314159
      2.61130      4.30467     28.53534        -0.119250     -0.168654      0.378240
      0.61257      4.21063      1.71905        -0.129006      0.167026     -0.391168
      2.61224      2.14992      1.71825        -0.127560     -0.168123     -0.385295
      0.60995      2.05639     28.53308        -0.117270      0.165678      0.388655
      0.83485      3.83389     29.60436         0.021057     -0.028002      0.158357
      2.83576      0.37109      0.64941         0.012326      0.028881     -0.162452
      0.83513      1.67963      0.64805         0.017363     -0.029276     -0.157997
      2.83535      2.52539     29.60394         0.020036      0.030255      0.158936
 -----------------------------------------------------------------------------------
    total drift:                                0.000180      0.000000     -0.000074


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.95433719 eV

  energy  without entropy=      -82.95433719  energy(sigma->0) =      -82.95433719
  enthalpy is  TOTEN    =       -82.95401441 eV   P V=        0.00032278



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


    POTLOK:  cpu time    0.1194: real time    0.1197


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


     LOOP+:  cpu time   23.8121: real time   23.9119
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    70415. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       7037. kBytes
   fftplans  :       9256. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :       7499. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       25.189
                            User time (sec):       24.504
                          System time (sec):        0.685
                         Elapsed time (sec):       25.347
  
                   Maximum memory used (kb):      117524.
                   Average memory used (kb):           0.
  
                          Minor page faults:        56794
                          Major page faults:            0
                 Voluntary context switches:         1662
