 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.27  11:08:07
 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  0.000  0.064  0.584-   3 1.13   6 1.46   6 1.46   5 1.49
   2  0.500  0.936  0.084-   4 1.13   5 1.46   5 1.46   6 1.49
   3  0.000  0.247  0.649-   1 1.13
   4  0.500  0.753  0.149-   2 1.13
   5  0.000  0.047  0.215-   2 1.46   2 1.46   1 1.49
   6  0.500  0.953  0.715-   1 1.46   1 1.46   2 1.49
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     2.3795399666
 B/A-ratio  =     1.6892172086
 C/A-ratio  =     2.5214957867
  
  Lattice vectors:
  
 A1 = (  -2.3795399666,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0195598602)
 A3 = (   0.0000000000,  -6.0000000000,   0.0000000000)


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  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


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  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations

 
 

Automatic generation of k-mesh.
 generate k-points for:    7    3    4
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   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3    -1.000000   180.000000     0.000000     1.000000     0.000000    -0.500000     0.000000    -0.500000
    4     1.000000   179.999999     0.000000     0.000000     1.000000    -0.500000     0.000000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     24 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.142857  0.000000  0.000000      2.000000
  0.285714  0.000000  0.000000      2.000000
  0.428571  0.000000  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.142857  0.333333  0.000000      4.000000
  0.285714  0.333333  0.000000      4.000000
  0.428571  0.333333  0.000000      4.000000
  0.000000  0.000000  0.250000      2.000000
  0.142857  0.000000  0.250000      4.000000
  0.285714  0.000000  0.250000      4.000000
  0.428571  0.000000  0.250000      4.000000
  0.000000  0.333333  0.250000      4.000000
  0.142857  0.333333  0.250000      8.000000
  0.285714  0.333333  0.250000      8.000000
  0.428571  0.333333  0.250000      8.000000
  0.000000  0.000000  0.500000      1.000000
  0.142857  0.000000  0.500000      2.000000
  0.285714  0.000000  0.500000      2.000000
  0.428571  0.000000  0.500000      2.000000
  0.000000  0.333333  0.500000      2.000000
  0.142857  0.333333  0.500000      4.000000
  0.285714  0.333333  0.500000      4.000000
  0.428571  0.333333  0.500000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.060036  0.000000  0.000000      2.000000
  0.120071  0.000000  0.000000      2.000000
  0.180107  0.000000  0.000000      2.000000
  0.000000  0.055556  0.000000      2.000000
  0.060036  0.055556  0.000000      4.000000
  0.120071  0.055556  0.000000      4.000000
  0.180107  0.055556  0.000000      4.000000
  0.000000  0.000000  0.062196      2.000000
  0.060036  0.000000  0.062196      4.000000
  0.120071  0.000000  0.062196      4.000000
  0.180107  0.000000  0.062196      4.000000
  0.000000  0.055556  0.062196      4.000000
  0.060036  0.055556  0.062196      8.000000
  0.120071  0.055556  0.062196      8.000000
  0.180107  0.055556  0.062196      8.000000
  0.000000  0.000000  0.124392      1.000000
  0.060036  0.000000  0.124392      2.000000
  0.120071  0.000000  0.124392      2.000000
  0.180107  0.000000  0.124392      2.000000
  0.000000  0.055556  0.124392      2.000000
  0.060036  0.055556  0.124392      4.000000
  0.120071  0.055556  0.124392      4.000000
  0.180107  0.055556  0.124392      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     24   k-points in BZ     NKDIM =     24   number of bands    NBANDS=     14
   number of dos      NEDOS =    301   number of ions     NIONS =      6
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  53760
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11726
   dimension x,y,z NGX =    24 NGY =   56 NGZ =   40
   dimension x,y,z NGXF=    48 NGYF=  112 NGZF=   80
   support grid    NGXF=    48 NGYF=  112 NGZF=   80
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.77, 15.52, 16.54 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.54, 31.03, 33.09 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.   5.49 13.84  9.27*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=  -0.129E-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 =      20.0000    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 =  0.18E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       9.56        64.55
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.152066  2.177088 18.058406  1.327255
  Thomas-Fermi vector in A             =   2.288719
 
 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            4
 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 :       57.39
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000  6.000000000  0.000000000     0.000000000  0.166666667  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967  6.000000000  4.019559860     0.420249298  0.166666667  0.248783458


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.012
   0.06003561  0.00000000  0.00000000       0.024
   0.12007123  0.00000000  0.00000000       0.024
   0.18010684  0.00000000  0.00000000       0.024
   0.00000000  0.05555556  0.00000000       0.024
   0.06003561  0.05555556  0.00000000       0.048
   0.12007123  0.05555556  0.00000000       0.048
   0.18010684  0.05555556  0.00000000       0.048
   0.00000000  0.00000000  0.06219586       0.024
   0.06003561  0.00000000  0.06219586       0.048
   0.12007123  0.00000000  0.06219586       0.048
   0.18010684  0.00000000  0.06219586       0.048
   0.00000000  0.05555556  0.06219586       0.048
   0.06003561  0.05555556  0.06219586       0.095
   0.12007123  0.05555556  0.06219586       0.095
   0.18010684  0.05555556  0.06219586       0.095
   0.00000000  0.00000000  0.12439173       0.012
   0.06003561  0.00000000  0.12439173       0.024
   0.12007123  0.00000000  0.12439173       0.024
   0.18010684  0.00000000  0.12439173       0.024
   0.00000000  0.05555556  0.12439173       0.024
   0.06003561  0.05555556  0.12439173       0.048
   0.12007123  0.05555556  0.12439173       0.048
   0.18010684  0.05555556  0.12439173       0.048
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.012
   0.14285714  0.00000000  0.00000000       0.024
   0.28571429  0.00000000  0.00000000       0.024
   0.42857143  0.00000000  0.00000000       0.024
   0.00000000  0.33333333  0.00000000       0.024
   0.14285714  0.33333333  0.00000000       0.048
   0.28571429  0.33333333  0.00000000       0.048
   0.42857143  0.33333333  0.00000000       0.048
   0.00000000  0.00000000  0.25000000       0.024
   0.14285714  0.00000000  0.25000000       0.048
   0.28571429  0.00000000  0.25000000       0.048
   0.42857143  0.00000000  0.25000000       0.048
   0.00000000  0.33333333  0.25000000       0.048
   0.14285714  0.33333333  0.25000000       0.095
   0.28571429  0.33333333  0.25000000       0.095
   0.42857143  0.33333333  0.25000000       0.095
   0.00000000  0.00000000  0.50000000       0.012
   0.14285714  0.00000000  0.50000000       0.024
   0.28571429  0.00000000  0.50000000       0.024
   0.42857143  0.00000000  0.50000000       0.024
   0.00000000  0.33333333  0.50000000       0.024
   0.14285714  0.33333333  0.50000000       0.048
   0.28571429  0.33333333  0.50000000       0.048
   0.42857143  0.33333333  0.50000000       0.048
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.06407132  0.58353001
   0.50000000  0.93592868  0.08353001
   0.00000000  0.24652169  0.64862001
   0.50000000  0.75347831  0.14862001
   0.00000000  0.04742111  0.21475001
   0.50000000  0.95257889  0.71474999
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.38442790  2.34553380
   1.18976998  5.61557210  0.33575387
   0.00000000  1.47913011  2.60716695
   1.18976998  4.52086989  0.59738702
   0.00000000  0.28452668  0.86320051
   1.18976998  5.71547332  2.87298038
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    2963
 k-point  2 :   0.1429 0.0000 0.0000  plane waves:    2955
 k-point  3 :   0.2857 0.0000 0.0000  plane waves:    2955
 k-point  4 :   0.4286 0.0000 0.0000  plane waves:    2939
 k-point  5 :   0.0000 0.3333 0.0000  plane waves:    2970
 k-point  6 :   0.1429 0.3333 0.0000  plane waves:    2965
 k-point  7 :   0.2857 0.3333 0.0000  plane waves:    2957
 k-point  8 :   0.4286 0.3333 0.0000  plane waves:    2948
 k-point  9 :   0.0000 0.0000 0.2500  plane waves:    2955
 k-point 10 :   0.1429 0.0000 0.2500  plane waves:    2958
 k-point 11 :   0.2857 0.0000 0.2500  plane waves:    2951
 k-point 12 :   0.4286 0.0000 0.2500  plane waves:    2925
 k-point 13 :   0.0000 0.3333 0.2500  plane waves:    2956
 k-point 14 :   0.1429 0.3333 0.2500  plane waves:    2956
 k-point 15 :   0.2857 0.3333 0.2500  plane waves:    2942
 k-point 16 :   0.4286 0.3333 0.2500  plane waves:    2932
 k-point 17 :   0.0000 0.0000 0.5000  plane waves:    2946
 k-point 18 :   0.1429 0.0000 0.5000  plane waves:    2958
 k-point 19 :   0.2857 0.0000 0.5000  plane waves:    2942
 k-point 20 :   0.4286 0.0000 0.5000  plane waves:    2958
 k-point 21 :   0.0000 0.3333 0.5000  plane waves:    2972
 k-point 22 :   0.1429 0.3333 0.5000  plane waves:    2964
 k-point 23 :   0.2857 0.3333 0.5000  plane waves:    2954
 k-point 24 :   0.4286 0.3333 0.5000  plane waves:    2922

 maximum and minimum number of plane-waves per node :       385      354

 maximum number of plane-waves:      2972
 maximum index in each direction: 
   IXMAX=    5   IYMAX=   13   IZMAX=    9
   IXMIN=   -5   IYMIN=  -14   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    35998. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1796. kBytes
   fftplans  :       1127. kBytes
   grid      :       2024. kBytes
   one-center:          3. kBytes
   wavefun   :       1048. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 27   NGZ = 19
  (NGX  = 48   NGY  =112   NGZ  = 80)
  gives a total of   5643 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      20.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          806 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.460
 Maximum number of real-space cells 4x 2x 3
 Maximum number of reciprocal cells 2x 4x 3

    FEWALD:  cpu time    0.0014: real time    0.0015


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


    POTLOK:  cpu time    0.0136: real time    0.0162
    SETDIJ:  cpu time    0.0007: real time    0.0008
     EDDAV:  cpu time    0.0921: real time    0.0949
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.1070: real time    0.1126

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.1274054E+03  (-0.1264107E+04)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.03218221
  Ewald energy   TEWEN  =       -71.54673627
  -Hartree energ DENC   =      -716.60515266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.24095118
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00017781
  eigenvalues    EBANDS =       -32.55373877
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       127.40540879 eV

  energy without entropy =      127.40558660  energy(sigma->0) =      127.40549770


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




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


     EDDAV:  cpu time    0.0964: real time    0.0966
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0965: real time    0.0968

 eigenvalue-minimisations  :   874
 total energy-change (2. order) :-0.1601198E+03  (-0.1537983E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.03218221
  Ewald energy   TEWEN  =       -71.54673627
  -Hartree energ DENC   =      -716.60515266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.24095118
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.67372789
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.71440252 eV

  energy without entropy =      -32.71440252  energy(sigma->0) =      -32.71440252


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




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


     EDDAV:  cpu time    0.1033: real time    0.1037
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1034: real time    0.1039

 eigenvalue-minimisations  :   942
 total energy-change (2. order) :-0.1015388E+02  (-0.1012139E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.03218221
  Ewald energy   TEWEN  =       -71.54673627
  -Hartree energ DENC   =      -716.60515266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.24095118
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -202.82760979
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.86828442 eV

  energy without entropy =      -42.86828442  energy(sigma->0) =      -42.86828442


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




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


     EDDAV:  cpu time    0.1028: real time    0.1034
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1029: real time    0.1035

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1156535E+00  (-0.1155314E+00)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.03218221
  Ewald energy   TEWEN  =       -71.54673627
  -Hartree energ DENC   =      -716.60515266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.24095118
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -202.94326328
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.98393791 eV

  energy without entropy =      -42.98393791  energy(sigma->0) =      -42.98393791


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




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


     EDDAV:  cpu time    0.0983: real time    0.0987
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0121: real time    0.0125
    MIXING:  cpu time    0.0014: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    0.1119: real time    0.1131

 eigenvalue-minimisations  :   890
 total energy-change (2. order) :-0.2896754E-02  (-0.2895832E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7708389 magnetization 

 Broyden mixing:
  rms(total) = 0.10402E+01    rms(broyden)= 0.10402E+01
  rms(prec ) = 0.15669E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.03218221
  Ewald energy   TEWEN  =       -71.54673627
  -Hartree energ DENC   =      -716.60515266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.24095118
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -202.94616004
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.98683466 eV

  energy without entropy =      -42.98683466  energy(sigma->0) =      -42.98683466


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




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


    POTLOK:  cpu time    0.0114: real time    0.0116
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1050: real time    0.1053
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0109: real time    0.0109
    MIXING:  cpu time    0.0012: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.1299: real time    0.1307

 eigenvalue-minimisations  :   956
 total energy-change (2. order) : 0.1663661E+01  (-0.3191869E+00)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7044789 magnetization 

 Broyden mixing:
  rms(total) = 0.55041E+00    rms(broyden)= 0.55041E+00
  rms(prec ) = 0.76969E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6315
  1.6315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.03218221
  Ewald energy   TEWEN  =       -71.54673627
  -Hartree energ DENC   =      -738.87883477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.57005590
  PAW double counting   =       988.95486032     -992.87482709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -179.95649056
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.32317399 eV

  energy without entropy =      -41.32317399  energy(sigma->0) =      -41.32317399


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




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


    POTLOK:  cpu time    0.0113: real time    0.0116
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1006: real time    0.1009
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0110: real time    0.0110
    MIXING:  cpu time    0.0008: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1253: real time    0.1258

 eigenvalue-minimisations  :   882
 total energy-change (2. order) : 0.3718344E+00  (-0.6907630E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6902603 magnetization 

 Broyden mixing:
  rms(total) = 0.22725E+00    rms(broyden)= 0.22725E+00
  rms(prec ) = 0.28894E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7641
  1.1766  2.3516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.03218221
  Ewald energy   TEWEN  =       -71.54673627
  -Hartree energ DENC   =      -753.18004810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.48909774
  PAW double counting   =      1411.84717607    -1416.01626214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -165.95336541
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.95133963 eV

  energy without entropy =      -40.95133963  energy(sigma->0) =      -40.95133963


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




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


    POTLOK:  cpu time    0.0114: real time    0.0117
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1000: real time    0.1003
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0110: real time    0.0110
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1246: real time    0.1251

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.2433823E-01  (-0.9324210E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6887538 magnetization 

 Broyden mixing:
  rms(total) = 0.59345E-01    rms(broyden)= 0.59345E-01
  rms(prec ) = 0.77840E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7157
  1.1197  2.3548  1.6726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.03218221
  Ewald energy   TEWEN  =       -71.54673627
  -Hartree energ DENC   =      -758.54011280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.86939213
  PAW double counting   =      1690.90191738    -1695.16751184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -160.85274848
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92700139 eV

  energy without entropy =      -40.92700139  energy(sigma->0) =      -40.92700139


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




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


    POTLOK:  cpu time    0.0113: real time    0.0116
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.0988: real time    0.0990
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0110: real time    0.0110
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.1234: real time    0.1239

 eigenvalue-minimisations  :   862
 total energy-change (2. order) :-0.1564647E-02  (-0.1134859E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882598 magnetization 

 Broyden mixing:
  rms(total) = 0.10822E-01    rms(broyden)= 0.10822E-01
  rms(prec ) = 0.20046E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6210
  2.4698  1.0703  1.0703  1.8735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.03218221
  Ewald energy   TEWEN  =       -71.54673627
  -Hartree energ DENC   =      -758.81702469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.88525787
  PAW double counting   =      1740.78609857    -1745.04353580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -160.60142422
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92856604 eV

  energy without entropy =      -40.92856604  energy(sigma->0) =      -40.92856604


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




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


    POTLOK:  cpu time    0.0113: real time    0.0116
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0988: real time    0.0990
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0110: real time    0.0110
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.1233: real time    0.1238

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.4247993E-03  (-0.5725088E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6884041 magnetization 

 Broyden mixing:
  rms(total) = 0.54938E-02    rms(broyden)= 0.54938E-02
  rms(prec ) = 0.10714E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6889
  2.3239  2.3239  1.0644  1.0954  1.6368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.03218221
  Ewald energy   TEWEN  =       -71.54673627
  -Hartree energ DENC   =      -759.20209033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90089873
  PAW double counting   =      1753.14442758    -1757.40155891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -160.23273012
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92899084 eV

  energy without entropy =      -40.92899084  energy(sigma->0) =      -40.92899084


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




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


    POTLOK:  cpu time    0.0114: real time    0.0117
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.0944: real time    0.0947
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0111: real time    0.0112
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.1215: real time    0.1220

 eigenvalue-minimisations  :   780
 total energy-change (2. order) :-0.2301066E-03  (-0.5762253E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6884736 magnetization 

 Broyden mixing:
  rms(total) = 0.27550E-02    rms(broyden)= 0.27550E-02
  rms(prec ) = 0.47040E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6863
  2.7454  2.5009  1.6726  1.0506  1.0742  1.0742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.03218221
  Ewald energy   TEWEN  =       -71.54673627
  -Hartree energ DENC   =      -759.55433801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90600331
  PAW double counting   =      1747.92554289    -1752.17974357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -159.88874778
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92922095 eV

  energy without entropy =      -40.92922095  energy(sigma->0) =      -40.92922095


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




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


    POTLOK:  cpu time    0.0114: real time    0.0117
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1001: real time    0.1003
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0112: real time    0.0113
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.1249: real time    0.1254

 eigenvalue-minimisations  :   930
 total energy-change (2. order) : 0.4910315E-05  (-0.7699617E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882205 magnetization 

 Broyden mixing:
  rms(total) = 0.12190E-02    rms(broyden)= 0.12189E-02
  rms(prec ) = 0.16814E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7652
  2.6435  2.6435  2.2119  1.7926  1.0759  1.0759  0.9132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.03218221
  Ewald energy   TEWEN  =       -71.54673627
  -Hartree energ DENC   =      -759.60576291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90932521
  PAW double counting   =      1748.94289685    -1753.19703793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -159.84069947
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92921604 eV

  energy without entropy =      -40.92921604  energy(sigma->0) =      -40.92921604


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




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


    POTLOK:  cpu time    0.0115: real time    0.0117
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1054: real time    0.1057
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0121: real time    0.0122
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1312: real time    0.1317

 eigenvalue-minimisations  :   786
 total energy-change (2. order) :-0.6309520E-05  (-0.1437718E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882600 magnetization 

 Broyden mixing:
  rms(total) = 0.50232E-03    rms(broyden)= 0.50231E-03
  rms(prec ) = 0.81965E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7035
  3.2303  2.5264  2.0643  1.6241  1.1229  0.9546  1.0529  1.0529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.03218221
  Ewald energy   TEWEN  =       -71.54673627
  -Hartree energ DENC   =      -759.60425072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90918720
  PAW double counting   =      1747.54695388    -1751.80061715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -159.84255777
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92922235 eV

  energy without entropy =      -40.92922235  energy(sigma->0) =      -40.92922235


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




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


    POTLOK:  cpu time    0.0120: real time    0.0122
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1016: real time    0.1019
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0111: real time    0.0111
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1270: real time    0.1274

 eigenvalue-minimisations  :   918
 total energy-change (2. order) : 0.2684440E-06  (-0.2124405E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882673 magnetization 

 Broyden mixing:
  rms(total) = 0.17665E-03    rms(broyden)= 0.17665E-03
  rms(prec ) = 0.23264E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7773
  3.4108  2.6995  2.1825  2.0387  1.3186  1.1492  1.1492  0.9646  1.0825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.03218221
  Ewald energy   TEWEN  =       -71.54673627
  -Hartree energ DENC   =      -759.62263785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90958633
  PAW double counting   =      1747.40611183    -1751.65993352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -159.82441109
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92922208 eV

  energy without entropy =      -40.92922208  energy(sigma->0) =      -40.92922208


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




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


    POTLOK:  cpu time    0.0113: real time    0.0116
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.0914: real time    0.0916
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0111: real time    0.0112
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1159: real time    0.1164

 eigenvalue-minimisations  :   812
 total energy-change (2. order) :-0.6718039E-07  (-0.3480934E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882744 magnetization 

 Broyden mixing:
  rms(total) = 0.45527E-04    rms(broyden)= 0.45526E-04
  rms(prec ) = 0.66387E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7283
  3.5156  2.6414  2.5191  1.8970  1.5146  1.0987  1.0987  0.9313  1.0333  1.0333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.03218221
  Ewald energy   TEWEN  =       -71.54673627
  -Hartree energ DENC   =      -759.62157560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90938248
  PAW double counting   =      1747.33430978    -1751.58826051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -159.82514051
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92922215 eV

  energy without entropy =      -40.92922215  energy(sigma->0) =      -40.92922215


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




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


    POTLOK:  cpu time    0.0115: real time    0.0117
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0897: real time    0.0900
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1025: real time    0.1030

 eigenvalue-minimisations  :   750
 total energy-change (2. order) : 0.8960910E-08  (-0.1392168E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882744 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.03218221
  Ewald energy   TEWEN  =       -71.54673627
  -Hartree energ DENC   =      -759.62323963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90945644
  PAW double counting   =      1747.35948050    -1751.61344462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -159.82353704
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92922214 eV

  energy without entropy =      -40.92922214  energy(sigma->0) =      -40.92922214


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




 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 -55.3953       2 -55.3953       3 -36.0624       4 -36.0624       5 -68.1786
       6 -68.1786
 
 
 
 E-fermi :   1.1385     XC(G=0):  -8.1020     alpha+bet : -7.4831


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2551      2.00000
      2     -16.0503      2.00000
      3     -13.2042      2.00000
      4      -8.7423      2.00000
      5      -6.4258      2.00000
      6      -5.1914      2.00000
      7      -4.0532      2.00000
      8      -2.0117      2.00000
      9      -0.0985      2.00000
     10       0.9839      2.00000
     11       5.4468      0.00000
     12       6.7390      0.00000
     13       7.7707      0.00000
     14       8.0257      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8596      2.00000
      2     -15.7465      2.00000
      3     -12.9107      2.00000
      4      -8.3513      2.00000
      5      -6.9126      2.00000
      6      -6.2222      2.00000
      7      -4.3075      2.00000
      8      -3.5074      2.00000
      9      -0.0890      2.00000
     10       1.0458      2.00000
     11       5.5961      0.00000
     12       6.8760      0.00000
     13       8.6577      0.00000
     14       8.7080      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6915      2.00000
      2     -15.0562      2.00000
      3     -12.3202      2.00000
      4      -9.4900      2.00000
      5      -7.2161      2.00000
      6      -6.9446      2.00000
      7      -5.7415      2.00000
      8      -4.7144      2.00000
      9      -0.2323      2.00000
     10       0.8144      2.00000
     11       5.6648      0.00000
     12       6.6849      0.00000
     13       9.7029      0.00000
     14       9.7579      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.8351      2.00000
      2     -15.6798      2.00000
      3     -11.7427      2.00000
      4      -9.6522      2.00000
      5      -9.2879      2.00000
      6      -7.4848      2.00000
      7      -5.6601      2.00000
      8      -4.5916      2.00000
      9      -0.5614      2.00000
     10       0.0083      2.00000
     11       6.3671      0.00000
     12       8.3837      0.00000
     13       8.5780      0.00000
     14      10.4527      0.00000

 k-point     5 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.2546      2.00000
      2     -16.0501      2.00000
      3     -13.2076      2.00000
      4      -8.7739      2.00000
      5      -6.3741      2.00000
      6      -5.1913      2.00000
      7      -4.0530      2.00000
      8      -2.0117      2.00000
      9       0.0699      2.00000
     10       0.9161      2.00000
     11       5.1134      0.00000
     12       6.7838      0.00000
     13       7.4186      0.00000
     14       8.0250      0.00000

 k-point     6 :       0.1429    0.3333    0.0000
  band No.  band energies     occupation 
      1     -20.8591      2.00000
      2     -15.7463      2.00000
      3     -12.9140      2.00000
      4      -8.3812      2.00000
      5      -6.9128      2.00000
      6      -6.1752      2.00000
      7      -4.3095      2.00000
      8      -3.5070      2.00000
      9       0.0386      2.00000
     10       0.9961      2.00000
     11       5.4503      0.00000
     12       6.8282      0.00000
     13       8.3975      0.00000
     14       8.6931      0.00000

 k-point     7 :       0.2857    0.3333    0.0000
  band No.  band energies     occupation 
      1     -19.6911      2.00000
      2     -15.0561      2.00000
      3     -12.3223      2.00000
      4      -9.4902      2.00000
      5      -7.2425      2.00000
      6      -6.9373      2.00000
      7      -5.7327      2.00000
      8      -4.6968      2.00000
      9      -0.1992      2.00000
     10       0.8069      2.00000
     11       5.9548      0.00000
     12       6.5797      0.00000
     13       8.9536      0.00000
     14       9.7548      0.00000

 k-point     8 :       0.4286    0.3333    0.0000
  band No.  band energies     occupation 
      1     -17.8348      2.00000
      2     -15.6797      2.00000
      3     -11.7428      2.00000
      4      -9.6517      2.00000
      5      -9.2895      2.00000
      6      -7.4853      2.00000
      7      -5.6759      2.00000
      8      -4.5820      2.00000
      9      -0.5660      2.00000
     10       0.0135      2.00000
     11       6.6135      0.00000
     12       8.1024      0.00000
     13       9.1906      0.00000
     14      10.2640      0.00000

 k-point     9 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.8347      2.00000
      2     -17.6746      2.00000
      3     -11.3897      2.00000
      4      -7.9426      2.00000
      5      -7.3990      2.00000
      6      -4.8389      2.00000
      7      -3.9962      2.00000
      8      -2.6486      2.00000
      9      -0.6172      2.00000
     10       0.3658      2.00000
     11       5.7161      0.00000
     12       7.0210      0.00000
     13       7.7666      0.00000
     14       9.0009      0.00000

 k-point    10 :       0.1429    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.4427      2.00000
      2     -17.3233      2.00000
      3     -11.1929      2.00000
      4      -7.6099      2.00000
      5      -7.2593      2.00000
      6      -6.4706      2.00000
      7      -4.4762      2.00000
      8      -3.8303      2.00000
      9      -0.4211      2.00000
     10       0.4469      2.00000
     11       5.8871      0.00000
     12       7.8184      0.00000
     13       8.8265      0.00000
     14       8.8993      0.00000

 k-point    11 :       0.2857    0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.2883      2.00000
      2     -16.3633      2.00000
      3     -11.4158      2.00000
      4      -8.6032      2.00000
      5      -8.3109      2.00000
      6      -6.4858      2.00000
      7      -5.7978      2.00000
      8      -4.4117      2.00000
      9      -0.3032      2.00000
     10       0.2815      2.00000
     11       5.8948      0.00000
     12       7.7016      0.00000
     13       9.1658      0.00000
     14       9.2630      0.00000

 k-point    12 :       0.4286    0.0000    0.2500
  band No.  band energies     occupation 
      1     -17.4852      2.00000
      2     -15.7824      2.00000
      3     -12.6578      2.00000
      4     -11.0078      2.00000
      5      -7.8973      2.00000
      6      -6.4653      2.00000
      7      -5.1537      2.00000
      8      -4.5306      2.00000
      9      -0.6863      2.00000
     10      -0.4257      2.00000
     11       6.6999      0.00000
     12       8.6139      0.00000
     13       8.6411      0.00000
     14      10.0621      0.00000

 k-point    13 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -20.8343      2.00000
      2     -17.6744      2.00000
      3     -11.3971      2.00000
      4      -7.9674      2.00000
      5      -7.3892      2.00000
      6      -4.8389      2.00000
      7      -3.9647      2.00000
      8      -2.6486      2.00000
      9      -0.4811      2.00000
     10       0.4014      2.00000
     11       5.3879      0.00000
     12       7.0692      0.00000
     13       7.2582      0.00000
     14       8.8136      0.00000

 k-point    14 :       0.1429    0.3333    0.2500
  band No.  band energies     occupation 
      1     -20.4422      2.00000
      2     -17.3231      2.00000
      3     -11.1993      2.00000
      4      -7.6340      2.00000
      5      -7.2509      2.00000
      6      -6.4707      2.00000
      7      -4.4664      2.00000
      8      -3.8130      2.00000
      9      -0.3130      2.00000
     10       0.4781      2.00000
     11       5.7671      0.00000
     12       7.4492      0.00000
     13       8.3835      0.00000
     14       9.0295      0.00000

 k-point    15 :       0.2857    0.3333    0.2500
  band No.  band energies     occupation 
      1     -19.2879      2.00000
      2     -16.3631      2.00000
      3     -11.4176      2.00000
      4      -8.6077      2.00000
      5      -8.3095      2.00000
      6      -6.5051      2.00000
      7      -5.7927      2.00000
      8      -4.3985      2.00000
      9      -0.2660      2.00000
     10       0.3004      2.00000
     11       6.2699      0.00000
     12       7.2502      0.00000
     13       9.0999      0.00000
     14       9.3987      0.00000

 k-point    16 :       0.4286    0.3333    0.2500
  band No.  band energies     occupation 
      1     -17.4849      2.00000
      2     -15.7823      2.00000
      3     -12.6575      2.00000
      4     -11.0074      2.00000
      5      -7.9009      2.00000
      6      -6.4656      2.00000
      7      -5.1653      2.00000
      8      -4.5260      2.00000
      9      -0.6922      2.00000
     10      -0.4231      2.00000
     11       6.9736      0.00000
     12       8.3941      0.00000
     13       9.1241      0.00000
     14       9.9285      0.00000

 k-point    17 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.5992      2.00000
      2     -19.5991      2.00000
      3      -9.2092      2.00000
      4      -9.2092      2.00000
      5      -5.6288      2.00000
      6      -5.6288      2.00000
      7      -3.8717      2.00000
      8      -3.8717      2.00000
      9      -0.7070      2.00000
     10      -0.7070      2.00000
     11       7.3020      0.00000
     12       7.3020      0.00000
     13       7.6720      0.00000
     14       7.6720      0.00000

 k-point    18 :       0.1429    0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.2192      2.00000
      2     -19.2192      2.00000
      3      -9.0758      2.00000
      4      -9.0758      2.00000
      5      -5.9022      2.00000
      6      -5.9022      2.00000
      7      -4.9772      2.00000
      8      -4.9772      2.00000
      9      -0.5459      2.00000
     10      -0.5459      2.00000
     11       7.3212      0.00000
     12       7.3212      0.00000
     13       9.1273      0.00000
     14       9.1273      0.00000

 k-point    19 :       0.2857    0.0000    0.5000
  band No.  band energies     occupation 
      1     -18.1170      2.00000
      2     -18.1170      2.00000
      3     -10.0311      2.00000
      4     -10.0311      2.00000
      5      -7.0880      2.00000
      6      -7.0880      2.00000
      7      -4.7572      2.00000
      8      -4.7572      2.00000
      9      -0.4514      2.00000
     10      -0.4514      2.00000
     11       7.0673      0.00000
     12       7.0673      0.00000
     13       9.3570      0.00000
     14       9.3570      0.00000

 k-point    20 :       0.4286    0.0000    0.5000
  band No.  band energies     occupation 
      1     -16.5707      2.00000
      2     -16.5707      2.00000
      3     -12.4981      2.00000
      4     -12.4981      2.00000
      5      -6.4687      2.00000
      6      -6.4687      2.00000
      7      -4.4642      2.00000
      8      -4.4642      2.00000
      9      -0.7255      2.00000
     10      -0.7255      2.00000
     11       7.1301      0.00000
     12       7.1301      0.00000
     13       8.9734      0.00000
     14       8.9734      0.00000

 k-point    21 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -19.5988      2.00000
      2     -19.5988      2.00000
      3      -9.2205      2.00000
      4      -9.2205      2.00000
      5      -5.6337      2.00000
      6      -5.6337      2.00000
      7      -3.8717      2.00000
      8      -3.8717      2.00000
      9      -0.5701      2.00000
     10      -0.5701      2.00000
     11       6.6683      0.00000
     12       6.6683      0.00000
     13       7.7134      0.00000
     14       7.7134      0.00000

 k-point    22 :       0.1429    0.3333    0.5000
  band No.  band energies     occupation 
      1     -19.2188      2.00000
      2     -19.2188      2.00000
      3      -9.0848      2.00000
      4      -9.0848      2.00000
      5      -5.9089      2.00000
      6      -5.9089      2.00000
      7      -4.9759      2.00000
      8      -4.9759      2.00000
      9      -0.4373      2.00000
     10      -0.4373      2.00000
     11       7.0817      0.00000
     12       7.0817      0.00000
     13       8.8966      0.00000
     14       8.8966      0.00000

 k-point    23 :       0.2857    0.3333    0.5000
  band No.  band energies     occupation 
      1     -18.1167      2.00000
      2     -18.1167      2.00000
      3     -10.0320      2.00000
      4     -10.0320      2.00000
      5      -7.0963      2.00000
      6      -7.0963      2.00000
      7      -4.7590      2.00000
      8      -4.7590      2.00000
      9      -0.4097      2.00000
     10      -0.4097      2.00000
     11       7.4441      0.00000
     12       7.4441      0.00000
     13       8.8093      0.00000
     14       8.8093      0.00000

 k-point    24 :       0.4286    0.3333    0.5000
  band No.  band energies     occupation 
      1     -16.5705      2.00000
      2     -16.5705      2.00000
      3     -12.4977      2.00000
      4     -12.4977      2.00000
      5      -6.4724      2.00000
      6      -6.4724      2.00000
      7      -4.4673      2.00000
      8      -4.4673      2.00000
      9      -0.7282      2.00000
     10      -0.7282      2.00000
     11       7.2315      0.00000
     12       7.2315      0.00000
     13       9.2635      0.00000
     14       9.2635      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
 10.033  13.338  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.338  17.731  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.197   0.003   0.000   8.221  -0.005  -0.000
 -0.002  -0.002   0.003  -4.204  -0.000  -0.005   8.237   0.000
  0.000   0.000   0.000  -0.000  -4.205  -0.000   0.000   8.239
  0.018   0.023   8.221  -0.005  -0.000 -18.234   0.010   0.000
  0.005   0.007  -0.005   8.237   0.000   0.010 -18.267  -0.000
 -0.000  -0.000  -0.000   0.000   8.239   0.000  -0.000 -18.268
 total augmentation occupancy for first ion, spin component:           1
  7.193  -3.170  -0.112   0.007   0.000  -0.039  -0.005   0.000
 -3.170   1.498   0.155   0.024   0.000   0.029   0.005   0.000
 -0.112   0.155   1.600   0.032   0.000   0.126  -0.004   0.000
  0.007   0.024   0.032   1.447   0.000  -0.004   0.132   0.000
  0.000   0.000   0.000   0.000   1.493   0.000   0.000   0.137
 -0.039   0.029   0.126  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.132   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.137   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0111: real time    0.0111
    FORLOC:  cpu time    0.0016: real time    0.0017
    FORNL :  cpu time    0.0068: real time    0.0070
    STRESS:  cpu time    0.0500: real time    0.0504
    FORCOR:  cpu time    0.0125: real time    0.0126
    FORHAR:  cpu time    0.0036: real time    0.0037
    MIXING:  cpu time    0.0014: real time    0.0014
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.46564

 E6    (eV) :    -0.3452
 E8    (eV) :    -0.1204
 % E8        : 25.86
    FORVDW:  cpu time    0.0610: real time    0.0632

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    31.03218    31.03218    31.03218
  Ewald     574.31070 -1189.37477   543.51685    -0.00000     0.00000    -0.00000
  Hartree   695.46860  -623.76182   687.91586    -0.00000     0.00000     0.00000
  E(xc)     -79.46490   -80.34844   -79.46448    -0.00000    -0.00000     0.00000
  Local   -1514.53552  1532.88544 -1482.02558     0.00000    -0.00000     0.00000
  n-local   -35.76334   -43.42834   -36.18593    -0.01378    -0.00434     0.22703
  augment     1.21724     2.43095     1.36883     0.00000    -0.00000    -0.00000
  Kinetic   327.27298   369.56928   333.40100     0.21947    -0.02136    -1.56353
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.46974    -0.25020    -0.47470     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.93182    -1.24573    -0.91597     0.00000     0.00000     0.00000
  in kB     -26.01466   -34.77845   -25.57233     0.00000     0.00000     0.00000
  external pressure =      -28.79 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       57.39
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000  6.000000000  0.000000000     0.000000000  0.166666667  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967  6.000000000  4.019559860     0.420249298  0.166666667  0.248783458


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.304E-08 -.134E+03 -.748E+01   -.666E-07 0.140E+03 0.933E+01   0.242E-18 -.568E+01 -.177E+01   -.299E-12 0.948E-05 0.203E-04
   0.529E-07 0.134E+03 -.748E+01   0.666E-07 -.140E+03 0.933E+01   -.425E-17 0.568E+01 -.177E+01   0.516E-12 -.948E-05 0.203E-04
   0.639E-10 -.957E+02 -.102E+02   -.141E-08 0.101E+03 0.114E+02   0.153E-19 -.527E+01 -.129E+01   -.271E-13 -.745E-04 -.104E-04
   0.222E-07 0.957E+02 -.102E+02   0.141E-08 -.101E+03 0.114E+02   0.300E-19 0.527E+01 -.129E+01   0.434E-13 0.745E-04 -.104E-04
   0.165E-08 -.147E+03 0.130E+02   -.701E-07 0.171E+03 -.207E+02   -.114E-17 -.239E+02 0.768E+01   -.463E-12 -.230E-03 0.903E-04
   0.167E-06 0.147E+03 0.130E+02   0.701E-07 -.171E+03 -.207E+02   -.194E-17 0.239E+02 0.768E+01   0.358E-12 0.230E-03 0.903E-04
 -----------------------------------------------------------------------------------------------
   0.246E-06 0.499E-05 -.925E+01   0.623E-14 0.000E+00 -.107E-13   -.704E-17 0.355E-14 0.925E+01   0.130E-12 0.162E-09 0.200E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.38443      2.34553        -0.000000      0.168293      0.074561
      1.18977      5.61557      0.33575        -0.000000     -0.168293      0.074561
      0.00000      1.47913      2.60717         0.000000     -0.314669     -0.074585
      1.18977      4.52087      0.59739         0.000000      0.314669     -0.074585
      0.00000      0.28453      0.86320         0.000000     -0.221158      0.000023
      1.18977      5.71547      2.87298        -0.000000      0.221158      0.000023
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000083


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.39486398 eV

  energy  without entropy=      -41.39486398  energy(sigma->0) =      -41.39486398
  enthalpy is  TOTEN    =       -41.39482816 eV   P V=        0.00003582



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


    POTLOK:  cpu time    0.0140: real time    0.0140


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


     LOOP+:  cpu time    2.0400: real time    2.0642
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    35998. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1796. kBytes
   fftplans  :       1127. kBytes
   grid      :       2024. kBytes
   one-center:          3. kBytes
   wavefun   :       1048. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        2.590
                            User time (sec):        2.411
                          System time (sec):        0.179
                         Elapsed time (sec):        2.654
  
                   Maximum memory used (kb):       74216.
                   Average memory used (kb):           0.
  
                          Minor page faults:        15356
                          Major page faults:            0
                 Voluntary context switches:         2128
