 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.24  11:49:55
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    2 groups


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


 INCAR:
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

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


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


 ion  position               nearest neighbor table
   1  0.076  0.076  0.076-   5 1.09  10 1.47  11 1.47  12 1.47
   2  0.424  0.924  0.576-   6 1.09   9 1.47  11 1.47  12 1.47
   3  0.924  0.576  0.424-   7 1.09   9 1.47  10 1.47  12 1.47
   4  0.576  0.424  0.924-   8 1.09   9 1.47  10 1.47  11 1.47
   5  0.919  0.919  0.919-   1 1.09
   6  0.581  0.081  0.419-   2 1.09
   7  0.081  0.419  0.581-   3 1.09
   8  0.419  0.581  0.081-   4 1.09
   9  0.611  0.611  0.611-   2 1.47   3 1.47   4 1.47
  10  0.889  0.389  0.111-   1 1.47   3 1.47   4 1.47
  11  0.389  0.111  0.889-   1 1.47   2 1.47   4 1.47
  12  0.111  0.889  0.389-   1 1.47   2 1.47   3 1.47
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     4.0111672360
  
  Lattice vectors:
  
 A1 = (   4.0111672360,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0111672360,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0111672360)


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 cubic supercell.


 Subroutine GETGRP returns: Found 12 space group operations
 (whereof  3 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_3 .
 The point group associated with its full space group is T   .


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 cubic supercell.


 Subroutine GETGRP returns: Found 12 space group operations
 (whereof  3 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_3 .
 The point group associated with its full space group is T   .


 Subroutine INISYM returns: Found 12 space group operations
 (whereof  3 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
    2     1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    3     1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    4     1.000000   180.000000     0.000000     0.000000     1.000000     0.500000     0.000000     0.500000
    5     1.000000   120.000000    -0.577350     0.577350     0.577350     0.500000     0.000000     0.500000
    6     1.000000   120.000000    -0.577350     0.577350    -0.577350     0.500000     0.000000     0.500000
    7     1.000000   120.000000     0.577350    -0.577350     0.577350     0.500000     0.500000     0.000000
    8     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.500000     0.500000     0.000000
    9     1.000000   180.000000     1.000000     0.000000     0.000000     0.500000     0.500000     0.000000
   10     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.500000     0.500000
   11     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.500000     0.500000
   12     1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.500000     0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     11 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      6.000000
  0.500000  0.000000  0.000000      3.000000
  0.250000  0.250000  0.000000     12.000000
  0.500000  0.250000  0.000000      6.000000
  0.250000  0.500000  0.000000      6.000000
  0.500000  0.500000  0.000000      3.000000
  0.250000  0.250000  0.250000      8.000000
  0.500000  0.250000  0.250000     12.000000
  0.500000  0.500000  0.250000      6.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.062326  0.000000  0.000000      6.000000
  0.124652  0.000000  0.000000      3.000000
  0.062326  0.062326  0.000000     12.000000
  0.124652  0.062326  0.000000      6.000000
  0.062326  0.124652  0.000000      6.000000
  0.124652  0.124652  0.000000      3.000000
  0.062326  0.062326  0.062326      8.000000
  0.124652  0.062326  0.062326     12.000000
  0.124652  0.124652  0.062326      6.000000
  0.124652  0.124652  0.124652      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     11   k-points in BZ     NKDIM =     11   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 =  64000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12401
   dimension x,y,z NGX =    40 NGY =   40 NGZ =   40
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=   80
   support grid    NGXF=    80 NGYF=   80 NGZF=   80
   ions per type =               4   4   4
   NGX,Y,Z   is equivalent  to a cutoff of  16.58, 16.58, 16.58 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.16, 33.16, 33.16 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.   9.25  9.25  9.25*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-07   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-06   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.368E-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.               =       5.38        36.29
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.395803  2.637685 26.507760  1.948265
  Thomas-Fermi vector in A             =   2.519219
 
 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 :       64.54
      direct lattice vectors                 reciprocal lattice vectors
     4.011167236  0.000000000  0.000000000     0.249303991  0.000000000  0.000000000
     0.000000000  4.011167236  0.000000000     0.000000000  0.249303991  0.000000000
     0.000000000  0.000000000  4.011167236     0.000000000  0.000000000  0.249303991

  length of vectors
     4.011167236  4.011167236  4.011167236     0.249303991  0.249303991  0.249303991


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.016
   0.06232600  0.00000000  0.00000000       0.094
   0.12465200  0.00000000  0.00000000       0.047
   0.06232600  0.06232600  0.00000000       0.188
   0.12465200  0.06232600  0.00000000       0.094
   0.06232600  0.12465200  0.00000000       0.094
   0.12465200  0.12465200  0.00000000       0.047
   0.06232600  0.06232600  0.06232600       0.125
   0.12465200  0.06232600  0.06232600       0.188
   0.12465200  0.12465200  0.06232600       0.094
   0.12465200  0.12465200  0.12465200       0.016
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.016
   0.25000000  0.00000000  0.00000000       0.094
   0.50000000  0.00000000  0.00000000       0.047
   0.25000000  0.25000000  0.00000000       0.188
   0.50000000  0.25000000  0.00000000       0.094
   0.25000000  0.50000000  0.00000000       0.094
   0.50000000  0.50000000  0.00000000       0.047
   0.25000000  0.25000000  0.25000000       0.125
   0.50000000  0.25000000  0.25000000       0.188
   0.50000000  0.50000000  0.25000000       0.094
   0.50000000  0.50000000  0.50000000       0.016
 
 position of ions in fractional coordinates (direct lattice) 
   0.07603680  0.07603680  0.07603680
   0.42396320  0.92396320  0.57603680
   0.92396320  0.57603680  0.42396320
   0.57603680  0.42396320  0.92396320
   0.91893431  0.91893431  0.91893431
   0.58106569  0.08106568  0.41893431
   0.08106568  0.41893431  0.58106569
   0.41893431  0.58106569  0.08106568
   0.61108999  0.61108999  0.61108999
   0.88891001  0.38891001  0.11108999
   0.38891001  0.11108999  0.88891001
   0.11108999  0.88891001  0.38891001
 
 position of ions in cartesian coordinates  (Angst):
   0.30499634  0.30499634  0.30499634
   1.70058728  3.70617090  2.31057996
   3.70617090  2.31057996  1.70058728
   2.31057996  1.70058728  3.70617090
   3.68599919  3.68599919  3.68599919
   2.33075166  0.32516798  1.68041558
   0.32516798  1.68041558  2.33075166
   1.68041558  2.33075166  0.32516798
   2.45118413  2.45118413  2.45118413
   3.56556672  1.55998310  0.44560052
   1.55998310  0.44560052  3.56556672
   0.44560052  3.56556672  1.55998310
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    3287
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:    3331
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:    3362
 k-point  4 :   0.2500 0.2500 0.0000  plane waves:    3289
 k-point  5 :   0.5000 0.2500 0.0000  plane waves:    3326
 k-point  6 :   0.2500 0.5000 0.0000  plane waves:    3326
 k-point  7 :   0.5000 0.5000 0.0000  plane waves:    3348
 k-point  8 :   0.2500 0.2500 0.2500  plane waves:    3293
 k-point  9 :   0.5000 0.2500 0.2500  plane waves:    3314
 k-point 10 :   0.5000 0.5000 0.2500  plane waves:    3312
 k-point 11 :   0.5000 0.5000 0.5000  plane waves:    3328

 maximum and minimum number of plane-waves per node :       444      392

 maximum number of plane-waves:      3362
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    9   IZMAX=    9
   IXMIN=   -9   IYMIN=   -9   IZMIN=   -9


 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    35877. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1004. kBytes
   fftplans  :       1345. kBytes
   grid      :       2409. kBytes
   one-center:          6. kBytes
   wavefun   :       1113. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ = 19
  (NGX  = 80   NGY  = 80   NGZ  = 80)
  gives a total of   6859 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          850 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.442
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0015: real time    0.0015


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


    POTLOK:  cpu time    0.0163: real time    0.0178
    SETDIJ:  cpu time    0.0015: real time    0.0016
     EDDAV:  cpu time    0.0945: real time    0.0956
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.1129: real time    0.1156

 eigenvalue-minimisations  :   616
 total energy-change (2. order) : 0.2115876E+03  (-0.2771806E+04)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37805954
  Ewald energy   TEWEN  =     -1541.08389082
  -Hartree energ DENC   =      -309.36535894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.68486708
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00144909
  eigenvalues    EBANDS =       115.29924875
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       211.58763832 eV

  energy without entropy =      211.58908742  energy(sigma->0) =      211.58836287


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




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


     EDDAV:  cpu time    0.1022: real time    0.1026
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1024: real time    0.1028

 eigenvalue-minimisations  :   772
 total energy-change (2. order) :-0.2814521E+03  (-0.2730973E+03)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37805954
  Ewald energy   TEWEN  =     -1541.08389082
  -Hartree energ DENC   =      -309.36535894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.68486708
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -166.15427108
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -69.86443241 eV

  energy without entropy =      -69.86443241  energy(sigma->0) =      -69.86443241


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




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


     EDDAV:  cpu time    0.1130: real time    0.1136
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1132: real time    0.1138

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1455734E+02  (-0.1447852E+02)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37805954
  Ewald energy   TEWEN  =     -1541.08389082
  -Hartree energ DENC   =      -309.36535894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.68486708
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -180.71160740
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.42176874 eV

  energy without entropy =      -84.42176874  energy(sigma->0) =      -84.42176874


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




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


     EDDAV:  cpu time    0.1086: real time    0.1091
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1088: real time    0.1093

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.1765654E+00  (-0.1760670E+00)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37805954
  Ewald energy   TEWEN  =     -1541.08389082
  -Hartree energ DENC   =      -309.36535894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.68486708
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -180.88817280
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.59833413 eV

  energy without entropy =      -84.59833413  energy(sigma->0) =      -84.59833413


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




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


     EDDAV:  cpu time    0.1059: real time    0.1064
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0134: real time    0.0138
    MIXING:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.1211: real time    0.1223

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.3936866E-02  (-0.3933444E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.5986053 magnetization 

 Broyden mixing:
  rms(total) = 0.14239E+01    rms(broyden)= 0.14238E+01
  rms(prec ) = 0.27081E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37805954
  Ewald energy   TEWEN  =     -1541.08389082
  -Hartree energ DENC   =      -309.36535894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.68486708
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -180.89210966
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.60227100 eV

  energy without entropy =      -84.60227100  energy(sigma->0) =      -84.60227100


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




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


    POTLOK:  cpu time    0.0138: real time    0.0141
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1003: real time    0.1008
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0131: real time    0.0139
    MIXING:  cpu time    0.0011: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.1299: real time    0.1317

 eigenvalue-minimisations  :   772
 total energy-change (2. order) : 0.2937140E+01  (-0.5072275E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4779436 magnetization 

 Broyden mixing:
  rms(total) = 0.75635E+00    rms(broyden)= 0.75635E+00
  rms(prec ) = 0.12750E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6908
  1.6908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37805954
  Ewald energy   TEWEN  =     -1541.08389082
  -Hartree energ DENC   =      -341.56599942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.15359907
  PAW double counting   =      1987.54701789    -1995.44016906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.40698077
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.66513102 eV

  energy without entropy =      -81.66513102  energy(sigma->0) =      -81.66513102


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




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


    POTLOK:  cpu time    0.0136: real time    0.0139
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1059: real time    0.1062
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0128
    MIXING:  cpu time    0.0009: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1349: real time    0.1355

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.5744230E+00  (-0.1108674E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4431588 magnetization 

 Broyden mixing:
  rms(total) = 0.32951E+00    rms(broyden)= 0.32951E+00
  rms(prec ) = 0.46981E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8968
  1.2498  2.5437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37805954
  Ewald energy   TEWEN  =     -1541.08389082
  -Hartree energ DENC   =      -361.34264928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.82988590
  PAW double counting   =      2868.15296165    -2876.63121510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -128.14709245
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.09070801 eV

  energy without entropy =      -81.09070801  energy(sigma->0) =      -81.09070801


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




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


    POTLOK:  cpu time    0.0137: real time    0.0140
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1036: real time    0.1040
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0127
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1325: real time    0.1333

 eigenvalue-minimisations  :   808
 total energy-change (2. order) : 0.2838395E-01  (-0.1605944E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4448726 magnetization 

 Broyden mixing:
  rms(total) = 0.70761E-01    rms(broyden)= 0.70761E-01
  rms(prec ) = 0.10999E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6848
  2.4035  1.3255  1.3255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37805954
  Ewald energy   TEWEN  =     -1541.08389082
  -Hartree energ DENC   =      -367.48164325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.45660118
  PAW double counting   =      3491.95467956    -3500.67010218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.36926063
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06232406 eV

  energy without entropy =      -81.06232406  energy(sigma->0) =      -81.06232406


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




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


    POTLOK:  cpu time    0.0139: real time    0.0142
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1002: real time    0.1005
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0128: real time    0.0129
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1292: real time    0.1299

 eigenvalue-minimisations  :   756
 total energy-change (2. order) : 0.1302180E-02  (-0.2872548E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4422415 magnetization 

 Broyden mixing:
  rms(total) = 0.24461E-01    rms(broyden)= 0.24461E-01
  rms(prec ) = 0.38204E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6309
  2.5401  1.0999  1.0999  1.7839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37805954
  Ewald energy   TEWEN  =     -1541.08389082
  -Hartree energ DENC   =      -367.16434961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.43827824
  PAW double counting   =      3539.51097042    -3548.20387713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.68944508
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06102188 eV

  energy without entropy =      -81.06102188  energy(sigma->0) =      -81.06102188


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




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


    POTLOK:  cpu time    0.0137: real time    0.0140
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.0995: real time    0.1000
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0128: real time    0.0128
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1286: real time    0.1294

 eigenvalue-minimisations  :   772
 total energy-change (2. order) :-0.2124150E-03  (-0.1581632E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4431184 magnetization 

 Broyden mixing:
  rms(total) = 0.59810E-02    rms(broyden)= 0.59810E-02
  rms(prec ) = 0.99604E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5826
  2.4589  1.0343  1.7396  1.3403  1.3403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37805954
  Ewald energy   TEWEN  =     -1541.08389082
  -Hartree energ DENC   =      -367.39446569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.46672766
  PAW double counting   =      3588.56608890    -3597.26425931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.48272714
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06123429 eV

  energy without entropy =      -81.06123429  energy(sigma->0) =      -81.06123429


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




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


    POTLOK:  cpu time    0.0135: real time    0.0139
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.0998: real time    0.1001
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0139: real time    0.0139
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.1303: real time    0.1311

 eigenvalue-minimisations  :   740
 total energy-change (2. order) :-0.1022975E-03  (-0.5072565E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4435780 magnetization 

 Broyden mixing:
  rms(total) = 0.39814E-02    rms(broyden)= 0.39814E-02
  rms(prec ) = 0.78837E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6598
  2.6342  2.3464  1.8386  1.0787  1.0304  1.0304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37805954
  Ewald energy   TEWEN  =     -1541.08389082
  -Hartree energ DENC   =      -367.41913390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.46546690
  PAW double counting   =      3582.89521121    -3591.58922596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.46105612
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06133659 eV

  energy without entropy =      -81.06133659  energy(sigma->0) =      -81.06133659


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




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


    POTLOK:  cpu time    0.0191: real time    0.0194
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.1099: real time    0.1103
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0140: real time    0.0141
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.1465: real time    0.1473

 eigenvalue-minimisations  :   808
 total energy-change (2. order) : 0.6828413E-06  (-0.1131821E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4431298 magnetization 

 Broyden mixing:
  rms(total) = 0.13646E-02    rms(broyden)= 0.13646E-02
  rms(prec ) = 0.17658E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6301
  2.6989  2.2940  1.7469  1.5518  1.1047  1.1047  0.9097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37805954
  Ewald energy   TEWEN  =     -1541.08389082
  -Hartree energ DENC   =      -367.51492563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47227080
  PAW double counting   =      3582.97120770    -3591.66417601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.37311404
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06133591 eV

  energy without entropy =      -81.06133591  energy(sigma->0) =      -81.06133591


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




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


    POTLOK:  cpu time    0.0144: real time    0.0147
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1015: real time    0.1020
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0126: real time    0.0127
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1310: real time    0.1319

 eigenvalue-minimisations  :   772
 total energy-change (2. order) :-0.4180725E-05  (-0.1551234E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4431863 magnetization 

 Broyden mixing:
  rms(total) = 0.40955E-03    rms(broyden)= 0.40955E-03
  rms(prec ) = 0.65595E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6610
  2.9498  2.5242  1.8005  1.8005  1.2047  0.9435  1.0325  1.0325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37805954
  Ewald energy   TEWEN  =     -1541.08389082
  -Hartree energ DENC   =      -367.50647001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47178136
  PAW double counting   =      3581.73578910    -3590.42736884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.38247297
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06134009 eV

  energy without entropy =      -81.06134009  energy(sigma->0) =      -81.06134009


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




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


    POTLOK:  cpu time    0.0137: real time    0.0140
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1074: real time    0.1086
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0128: real time    0.0128
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1366: real time    0.1380

 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.3430632E-06  (-0.4615830E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4431840 magnetization 

 Broyden mixing:
  rms(total) = 0.36671E-03    rms(broyden)= 0.36671E-03
  rms(prec ) = 0.64156E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6888
  2.9276  2.5993  1.9586  1.9586  1.5827  1.0920  1.0920  1.0196  0.9687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37805954
  Ewald energy   TEWEN  =     -1541.08389082
  -Hartree energ DENC   =      -367.50710937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47177420
  PAW double counting   =      3581.14647468    -3589.83794394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.38193727
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06134043 eV

  energy without entropy =      -81.06134043  energy(sigma->0) =      -81.06134043


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




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


    POTLOK:  cpu time    0.0138: real time    0.0141
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1023: real time    0.1027
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0128: real time    0.0128
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.1315: real time    0.1322

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.2774805E-06  (-0.8777065E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4432169 magnetization 

 Broyden mixing:
  rms(total) = 0.62628E-04    rms(broyden)= 0.62627E-04
  rms(prec ) = 0.10555E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6553
  2.9367  2.5382  2.5382  1.9011  1.5478  1.0815  1.0815  1.0175  1.0175  0.8935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37805954
  Ewald energy   TEWEN  =     -1541.08389082
  -Hartree energ DENC   =      -367.50542846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47163413
  PAW double counting   =      3581.10523541    -3589.79692186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.38326066
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06134016 eV

  energy without entropy =      -81.06134016  energy(sigma->0) =      -81.06134016


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




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


    POTLOK:  cpu time    0.0138: real time    0.0142
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.0955: real time    0.0958
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0127
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.1248: real time    0.1255

 eigenvalue-minimisations  :   724
 total energy-change (2. order) : 0.4913636E-07  (-0.5770227E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4432127 magnetization 

 Broyden mixing:
  rms(total) = 0.59684E-04    rms(broyden)= 0.59684E-04
  rms(prec ) = 0.81750E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6239
  2.9606  2.4972  2.4972  1.6808  1.6808  1.1939  1.1939  1.1070  1.1070  1.0340
  0.9104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37805954
  Ewald energy   TEWEN  =     -1541.08389082
  -Hartree energ DENC   =      -367.50590495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47168708
  PAW double counting   =      3581.17716284    -3589.86890210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.38278425
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06134011 eV

  energy without entropy =      -81.06134011  energy(sigma->0) =      -81.06134011


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




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


    POTLOK:  cpu time    0.0137: real time    0.0140
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.0647: real time    0.0649
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0127: real time    0.0127
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.0937: real time    0.0942

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.2794809E-07  (-0.5064273E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4432091 magnetization 

 Broyden mixing:
  rms(total) = 0.14119E-04    rms(broyden)= 0.14119E-04
  rms(prec ) = 0.22757E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6708
  2.9883  2.4917  2.4917  2.2756  2.0006  1.5514  1.1098  1.1098  1.0885  1.0885
  0.9063  0.9480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37805954
  Ewald energy   TEWEN  =     -1541.08389082
  -Hartree energ DENC   =      -367.50632673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47171627
  PAW double counting   =      3581.15779434    -3589.84950834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.38241695
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06134013 eV

  energy without entropy =      -81.06134013  energy(sigma->0) =      -81.06134013


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




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


    POTLOK:  cpu time    0.0137: real time    0.0140
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.0648: real time    0.0651
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0800: real time    0.0806

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.6764139E-08  (-0.2765222E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4432091 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.37805954
  Ewald energy   TEWEN  =     -1541.08389082
  -Hartree energ DENC   =      -367.50627511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.47171242
  PAW double counting   =      3581.16680377    -3589.85850293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.38247956
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06134014 eV

  energy without entropy =      -81.06134014  energy(sigma->0) =      -81.06134014


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




 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 -50.2165       2 -50.2165       3 -50.2165       4 -50.2165       5 -31.9704
       6 -31.9704       7 -31.9704       8 -31.9704       9 -63.0221      10 -63.0221
      11 -63.0221      12 -63.0221
 
 
 
 E-fermi :   6.5258     XC(G=0): -11.8763     alpha+bet :-13.3083


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.9310      2.00000
      2     -11.5206      2.00000
      3     -11.5206      2.00000
      4     -11.5206      2.00000
      5      -5.9587      2.00000
      6      -5.9587      2.00000
      7      -5.9587      2.00000
      8      -3.6480      2.00000
      9      -3.6480      2.00000
     10      -3.6480      2.00000
     11      -2.0709      2.00000
     12      -2.0709      2.00000
     13      -0.0309      2.00000
     14       1.0832      2.00000
     15       1.0832      2.00000
     16       1.0832      2.00000
     17       3.8521      2.00000
     18       3.8521      2.00000
     19       3.8521      2.00000
     20       6.4655      2.00000
     21      11.2179      0.00000
     22      11.2179      0.00000
     23      11.2179      0.00000
     24      13.2837      0.00000
     25      14.0157      0.00000
     26      14.0157      0.00000
     27      14.0157      0.00000
     28      15.0809      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.5666      2.00000
      2     -13.0518      2.00000
      3     -11.1944      2.00000
      4     -10.3610      2.00000
      5      -7.5614      2.00000
      6      -6.6160      2.00000
      7      -4.7142      2.00000
      8      -3.8400      2.00000
      9      -3.6700      2.00000
     10      -2.4386      2.00000
     11      -2.2304      2.00000
     12      -1.6137      2.00000
     13      -0.3879      2.00000
     14       0.5835      2.00000
     15       1.0958      2.00000
     16       1.3188      2.00000
     17       3.4669      2.00000
     18       4.2120      2.00000
     19       4.2220      2.00000
     20       6.1345      2.00000
     21      10.1636      0.00000
     22      12.0462      0.00000
     23      12.4798      0.00000
     24      13.5121      0.00000
     25      14.6480      0.00000
     26      14.8171      0.00000
     27      15.0834      0.00000
     28      15.2909      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.5345      2.00000
      2     -14.5345      2.00000
      3     -10.4044      2.00000
      4     -10.4044      2.00000
      5      -7.7215      2.00000
      6      -7.7215      2.00000
      7      -4.2402      2.00000
      8      -4.2402      2.00000
      9      -2.8460      2.00000
     10      -2.8460      2.00000
     11      -1.3377      2.00000
     12      -1.3377      2.00000
     13      -0.2253      2.00000
     14      -0.2253      2.00000
     15       1.1204      2.00000
     16       1.1204      2.00000
     17       3.8651      2.00000
     18       3.8651      2.00000
     19       5.2430      2.00000
     20       5.2430      2.00000
     21      10.9008      0.00000
     22      10.9008      0.00000
     23      14.2264      0.00000
     24      14.2264      0.00000
     25      14.8236      0.00000
     26      14.8236      0.00000
     27      16.2675      0.00000
     28      16.2676      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -15.2188      2.00000
      2     -13.2371      2.00000
      3     -11.6607      2.00000
      4     -10.2177      2.00000
      5      -8.0041      2.00000
      6      -6.5155      2.00000
      7      -4.4182      2.00000
      8      -4.2439      2.00000
      9      -3.3233      2.00000
     10      -2.5139      2.00000
     11      -1.9110      2.00000
     12      -1.5920      2.00000
     13      -0.3856      2.00000
     14       0.4419      2.00000
     15       0.8438      2.00000
     16       1.7591      2.00000
     17       3.4467      2.00000
     18       4.1572      2.00000
     19       4.7736      2.00000
     20       6.0604      2.00000
     21      10.4232      0.00000
     22      12.3976      0.00000
     23      12.7819      0.00000
     24      13.8093      0.00000
     25      14.2859      0.00000
     26      14.8112      0.00000
     27      15.1569      0.00000
     28      16.4976      0.00000

 k-point     5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -14.2709      2.00000
      2     -14.2709      2.00000
      3     -11.0991      2.00000
      4     -11.0991      2.00000
      5      -7.3481      2.00000
      6      -7.3481      2.00000
      7      -4.1043      2.00000
      8      -4.1043      2.00000
      9      -3.1667      2.00000
     10      -3.1667      2.00000
     11      -1.5444      2.00000
     12      -1.5444      2.00000
     13      -0.0030      2.00000
     14      -0.0030      2.00000
     15       1.4253      2.00000
     16       1.4253      2.00000
     17       4.0210      2.00000
     18       4.0210      2.00000
     19       5.4231      2.00000
     20       5.4231      2.00000
     21      11.4567      0.00000
     22      11.4567      0.00000
     23      13.5443      0.00000
     24      13.5443      0.00000
     25      14.9398      0.00000
     26      14.9398      0.00000
     27      15.9864      0.00000
     28      15.9865      0.00000

 k-point     6 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -14.2709      2.00000
      2     -14.2709      2.00000
      3     -11.0985      2.00000
      4     -11.0985      2.00000
      5      -7.3562      2.00000
      6      -7.3562      2.00000
      7      -4.0547      2.00000
      8      -4.0547      2.00000
      9      -3.1333      2.00000
     10      -3.1333      2.00000
     11      -1.7901      2.00000
     12      -1.7901      2.00000
     13       0.3210      2.00000
     14       0.3210      2.00000
     15       1.2905      2.00000
     16       1.2905      2.00000
     17       3.9516      2.00000
     18       3.9516      2.00000
     19       5.4835      2.00000
     20       5.4835      2.00000
     21      11.3901      0.00000
     22      11.3901      0.00000
     23      14.0441      0.00000
     24      14.0441      0.00000
     25      14.5624      0.00000
     26      14.5624      0.00000
     27      15.4000      0.00000
     28      15.4000      0.00000

 k-point     7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.8955      2.00000
      2     -13.8955      2.00000
      3     -11.8199      2.00000
      4     -11.8199      2.00000
      5      -6.9787      2.00000
      6      -6.9787      2.00000
      7      -4.2181      2.00000
      8      -4.2181      2.00000
      9      -2.7492      2.00000
     10      -2.7492      2.00000
     11      -2.6799      2.00000
     12      -2.6799      2.00000
     13       1.2459      2.00000
     14       1.2459      2.00000
     15       1.2686      2.00000
     16       1.2686      2.00000
     17       3.9801      2.00000
     18       3.9801      2.00000
     19       5.5699      2.00000
     20       5.5699      2.00000
     21      12.1960      0.00000
     22      12.1960      0.00000
     23      13.4009      0.00000
     24      13.4009      0.00000
     25      14.4566      0.00000
     26      14.4566      0.00000
     27      14.8052      0.00000
     28      14.8052      0.00000

 k-point     8 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.8846      2.00000
      2     -13.2268      2.00000
      3     -11.9655      2.00000
      4     -10.5549      2.00000
      5      -8.0798      2.00000
      6      -6.6386      2.00000
      7      -4.9556      2.00000
      8      -3.8515      2.00000
      9      -3.6998      2.00000
     10      -1.9849      2.00000
     11      -1.5387      2.00000
     12      -1.0027      2.00000
     13      -0.4484      2.00000
     14      -0.2098      2.00000
     15       1.5518      2.00000
     16       1.6471      2.00000
     17       3.5544      2.00000
     18       4.1612      2.00000
     19       4.9801      2.00000
     20       5.9814      2.00000
     21      10.8336      0.00000
     22      12.2334      0.00000
     23      12.6331      0.00000
     24      14.1391      0.00000
     25      14.4904      0.00000
     26      15.2513      0.00000
     27      15.5757      0.00000
     28      16.0645      0.00000

 k-point     9 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.0002      2.00000
      2     -14.0002      2.00000
      3     -11.5016      2.00000
      4     -11.5016      2.00000
      5      -7.4538      2.00000
      6      -7.4538      2.00000
      7      -4.7137      2.00000
      8      -4.7137      2.00000
      9      -2.7519      2.00000
     10      -2.7519      2.00000
     11      -0.9532      2.00000
     12      -0.9532      2.00000
     13       0.1885      2.00000
     14       0.1885      2.00000
     15       1.4087      2.00000
     16       1.4087      2.00000
     17       4.0140      2.00000
     18       4.0140      2.00000
     19       5.4611      2.00000
     20       5.4611      2.00000
     21      11.7856      0.00000
     22      11.7856      0.00000
     23      13.2964      0.00000
     24      13.2964      0.00000
     25      14.7625      0.00000
     26      14.7625      0.00000
     27      15.5897      0.00000
     28      15.5897      0.00000

 k-point    10 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -13.5938      2.00000
      2     -13.5938      2.00000
      3     -12.0673      2.00000
      4     -12.0673      2.00000
      5      -7.3036      2.00000
      6      -7.3036      2.00000
      7      -5.5308      2.00000
      8      -5.5308      2.00000
      9      -1.5729      2.00000
     10      -1.5729      2.00000
     11      -1.5339      2.00000
     12      -1.5339      2.00000
     13       0.9885      2.00000
     14       0.9885      2.00000
     15       1.2481      2.00000
     16       1.2481      2.00000
     17       4.0749      2.00000
     18       4.0749      2.00000
     19       5.3215      2.00000
     20       5.3215      2.00000
     21      12.1334      0.00000
     22      12.1334      0.00000
     23      13.2833      0.00000
     24      13.2833      0.00000
     25      14.7028      0.00000
     26      14.7028      0.00000
     27      14.9832      0.00000
     28      14.9832      0.00000

 k-point    11 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -12.8228      2.00000
      2     -12.8228      2.00000
      3     -12.8228      2.00000
      4     -12.8228      2.00000
      5      -6.9261      2.00000
      6      -6.9261      2.00000
      7      -6.9261      2.00000
      8      -6.9261      2.00000
      9      -0.4494      2.00000
     10      -0.4494      2.00000
     11      -0.4494      2.00000
     12      -0.4494      2.00000
     13       0.7503      2.00000
     14       0.7503      2.00000
     15       0.7503      2.00000
     16       0.7503      2.00000
     17       4.6004      2.00000
     18       4.6004      2.00000
     19       4.6004      2.00000
     20       4.6004      2.00000
     21      12.6490      0.00000
     22      12.6490      0.00000
     23      12.6490      0.00000
     24      12.6490      0.00000
     25      15.3026      0.00000
     26      15.3026      0.00000
     27      15.3026      0.00000
     28      15.3026      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.717  12.911   0.003   0.003   0.003  -0.008  -0.008  -0.008
 12.911  17.154   0.004   0.004   0.004  -0.011  -0.011  -0.011
  0.003   0.004  -3.925   0.003   0.003   7.690  -0.006  -0.006
  0.003   0.004   0.003  -3.925   0.003  -0.006   7.690  -0.006
  0.003   0.004   0.003   0.003  -3.925  -0.006  -0.006   7.690
 -0.008  -0.011   7.690  -0.006  -0.006 -17.181   0.013   0.013
 -0.008  -0.011  -0.006   7.690  -0.006   0.013 -17.181   0.013
 -0.008  -0.011  -0.006  -0.006   7.690   0.013   0.013 -17.181
 total augmentation occupancy for first ion, spin component:           1
  7.373  -3.278  -0.049  -0.049  -0.049   0.003   0.003   0.003
 -3.278   1.552  -0.017  -0.017  -0.017  -0.005  -0.005  -0.005
 -0.049  -0.017   1.536   0.082   0.082   0.135  -0.006  -0.006
 -0.049  -0.017   0.082   1.536   0.082  -0.006   0.135  -0.006
 -0.049  -0.017   0.082   0.082   1.536  -0.006  -0.006   0.135
  0.003  -0.005   0.135  -0.006  -0.006   0.014  -0.002  -0.002
  0.003  -0.005  -0.006   0.135  -0.006  -0.002   0.014  -0.002
  0.003  -0.005  -0.006  -0.006   0.135  -0.002  -0.002   0.014


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


    CHARGE:  cpu time    0.0133: real time    0.0134
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.0134: real time    0.0135
    STRESS:  cpu time    0.0498: real time    0.0502
    FORCOR:  cpu time    0.0151: real time    0.0152
    FORHAR:  cpu time    0.0048: real time    0.0049
    MIXING:  cpu time    0.0011: real time    0.0011
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -1.58198

 E6    (eV) :    -1.1827
 E8    (eV) :    -0.3993
 % E8        : 25.24
    FORVDW:  cpu time    0.1621: real time    0.1630

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   110.37806   110.37806   110.37806
  Ewald    -513.69527  -513.69527  -513.69527    -0.00000    -0.00000    -0.00000
  Hartree   122.50208   122.50208   122.50208    -0.00000    -0.00000    -0.00000
  E(xc)    -160.56615  -160.56615  -160.56615     0.00000     0.00000     0.00000
  Local    -174.08072  -174.08072  -174.08072     0.00000     0.00000     0.00000
  n-local   -80.95493   -80.39052   -80.05225     0.08262     0.05259     0.02289
  augment     3.51528     3.51528     3.51528     0.00000     0.00000     0.00000
  Kinetic   698.54544   694.60377   688.93755    -0.81420    -0.56482    -0.26540
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.61757    -1.61757    -1.61757    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00129    -0.00129    -0.00129     0.00000    -0.00000     0.00000
  in kB      -0.03201    -0.03201    -0.03201     0.00000    -0.00000     0.00000
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       64.54
      direct lattice vectors                 reciprocal lattice vectors
     4.011167236  0.000000000  0.000000000     0.249303991  0.000000000  0.000000000
     0.000000000  4.011167236  0.000000000     0.000000000  0.249303991  0.000000000
     0.000000000  0.000000000  4.011167236     0.000000000  0.000000000  0.249303991

  length of vectors
     4.011167236  4.011167236  4.011167236     0.249303991  0.249303991  0.249303991


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.175E+02 0.175E+02 0.175E+02   -.202E+02 -.202E+02 -.202E+02   0.269E+01 0.269E+01 0.269E+01   0.230E-05 0.230E-05 0.230E-05
   -.175E+02 -.175E+02 0.175E+02   0.202E+02 0.202E+02 -.202E+02   -.269E+01 -.269E+01 0.269E+01   -.230E-05 -.230E-05 0.230E-05
   -.175E+02 0.175E+02 -.175E+02   0.202E+02 -.202E+02 0.202E+02   -.269E+01 0.269E+01 -.269E+01   -.230E-05 0.230E-05 -.230E-05
   0.175E+02 -.175E+02 -.175E+02   -.202E+02 0.202E+02 0.202E+02   0.269E+01 -.269E+01 -.269E+01   0.230E-05 -.230E-05 -.230E-05
   0.208E+02 0.208E+02 0.208E+02   -.242E+02 -.242E+02 -.242E+02   0.347E+01 0.347E+01 0.347E+01   -.213E-05 -.213E-05 -.213E-05
   -.208E+02 -.208E+02 0.208E+02   0.242E+02 0.242E+02 -.242E+02   -.347E+01 -.347E+01 0.347E+01   0.213E-05 0.213E-05 -.213E-05
   -.208E+02 0.208E+02 -.208E+02   0.242E+02 -.242E+02 0.242E+02   -.347E+01 0.347E+01 -.347E+01   0.213E-05 -.213E-05 0.213E-05
   0.208E+02 -.208E+02 -.208E+02   -.242E+02 0.242E+02 0.242E+02   0.347E+01 -.347E+01 -.347E+01   -.213E-05 0.213E-05 0.213E-05
   0.180E+02 0.180E+02 0.180E+02   -.232E+02 -.232E+02 -.232E+02   0.519E+01 0.519E+01 0.519E+01   0.705E-06 0.705E-06 0.705E-06
   -.180E+02 -.180E+02 0.180E+02   0.232E+02 0.232E+02 -.232E+02   -.519E+01 -.519E+01 0.519E+01   -.705E-06 -.705E-06 0.705E-06
   -.180E+02 0.180E+02 -.180E+02   0.232E+02 -.232E+02 0.232E+02   -.519E+01 0.519E+01 -.519E+01   -.705E-06 0.705E-06 -.705E-06
   0.180E+02 -.180E+02 -.180E+02   -.232E+02 0.232E+02 0.232E+02   0.519E+01 -.519E+01 -.519E+01   0.705E-06 -.705E-06 -.705E-06
 -----------------------------------------------------------------------------------------------
   0.225E-05 0.220E-05 0.217E-05   -.355E-14 -.107E-13 -.178E-13   0.266E-14 -.355E-14 0.888E-15   0.570E-12 0.524E-12 0.586E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.30500      0.30500      0.30500        -0.000328     -0.000328     -0.000328
      1.70059      3.70617      2.31058         0.000328      0.000328     -0.000328
      3.70617      2.31058      1.70059         0.000328     -0.000328      0.000328
      2.31058      1.70059      3.70617        -0.000328      0.000328      0.000328
      3.68600      3.68600      3.68600        -0.000070     -0.000070     -0.000070
      2.33075      0.32517      1.68042         0.000070      0.000070     -0.000070
      0.32517      1.68042      2.33075         0.000070     -0.000070      0.000070
      1.68042      2.33075      0.32517        -0.000070      0.000070      0.000070
      2.45118      2.45118      2.45118        -0.000260     -0.000260     -0.000260
      3.56557      1.55998      0.44560         0.000260      0.000260     -0.000260
      1.55998      0.44560      3.56557         0.000260     -0.000260      0.000260
      0.44560      3.56557      1.55998        -0.000260      0.000260      0.000260
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.64331688 eV

  energy  without entropy=      -82.64331688  energy(sigma->0) =      -82.64331688
  enthalpy is  TOTEN    =       -82.64327660 eV   P V=        0.00004028



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


    POTLOK:  cpu time    0.0156: real time    0.0157


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


     LOOP+:  cpu time    2.4742: real time    2.4931
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    35877. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1004. kBytes
   fftplans  :       1345. kBytes
   grid      :       2409. kBytes
   one-center:          6. kBytes
   wavefun   :       1113. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        3.029
                            User time (sec):        2.892
                          System time (sec):        0.137
                         Elapsed time (sec):        3.252
  
                   Maximum memory used (kb):       93284.
                   Average memory used (kb):           0.
  
                          Minor page faults:        13519
                          Major page faults:            0
                 Voluntary context switches:          772
