 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  13:03:51
 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: c1 h1 n1                                
  positions in direct lattice
  velocities 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  0.000  0.000-   2 1.09   3 1.16
   2  0.000  0.000  0.257-   1 1.09
   3  0.000  0.000  0.727-   1 1.16
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =    10.0000000000
 C/A-ratio  =     0.4245442381
  
  Lattice vectors:
  
 A1 = (  10.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  10.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.2454423810)


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 tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry C_4v.


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 tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_4v.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  8 operations are pure point group operations),
 and found     1 'primitive' translations

 
 

Automatic generation of k-mesh.
 generate k-points for:    2    2    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    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    3     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    4     1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    6    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
    7    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    8    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      2.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.250000      2.000000
  0.500000  0.000000  0.250000      4.000000
  0.500000  0.500000  0.250000      2.000000
  0.000000  0.000000  0.500000      1.000000
  0.500000  0.000000  0.500000      2.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.050000  0.000000  0.000000      2.000000
  0.050000  0.050000  0.000000      1.000000
  0.000000  0.000000  0.058887      2.000000
  0.050000  0.000000  0.058887      4.000000
  0.050000  0.050000  0.058887      2.000000
  0.000000  0.000000  0.117773      1.000000
  0.050000  0.000000  0.117773      2.000000
  0.050000  0.050000  0.117773      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=     10
   number of dos      NEDOS =    301   number of ions     NIONS =      3
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 368640
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10884
   dimension x,y,z NGX =    96 NGY =   96 NGZ =   40
   dimension x,y,z NGXF=   192 NGYF=  192 NGZF=   80
   support grid    NGXF=   192 NGYF=  192 NGZF=   80
   ions per type =               1   1   1
   NGX,Y,Z   is equivalent  to a cutoff of  15.96, 15.96, 15.66 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  31.92, 31.92, 31.33 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  c1 h1 n1                                

 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.  23.06 23.06  9.79*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=  -0.229E-26a.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 =      10.0000    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 =  0.25E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     141.51       954.99
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.469282  0.886814  2.996350  0.220226
  Thomas-Fermi vector in A             =   1.460733
 
 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            5
 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 :      424.54
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
    10.000000000 10.000000000  4.245442381     0.100000000  0.100000000  0.235546713


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.062
   0.05000000  0.00000000  0.00000000       0.125
   0.05000000  0.05000000  0.00000000       0.062
   0.00000000  0.00000000  0.05888668       0.125
   0.05000000  0.00000000  0.05888668       0.250
   0.05000000  0.05000000  0.05888668       0.125
   0.00000000  0.00000000  0.11777336       0.062
   0.05000000  0.00000000  0.11777336       0.125
   0.05000000  0.05000000  0.11777336       0.062
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.062
   0.50000000  0.00000000  0.00000000       0.125
   0.50000000  0.50000000  0.00000000       0.062
   0.00000000  0.00000000  0.25000000       0.125
   0.50000000  0.00000000  0.25000000       0.250
   0.50000000  0.50000000  0.25000000       0.125
   0.00000000  0.00000000  0.50000000       0.062
   0.50000000  0.00000000  0.50000000       0.125
   0.50000000  0.50000000  0.50000000       0.062
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.00000000  0.00000000  0.25656306
   0.00000000  0.00000000  0.72687504
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   0.00000000  0.00000000  1.08922369
   0.00000000  0.00000000  3.08590608
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   21775
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   21850
 k-point  3 :   0.5000 0.5000 0.0000  plane waves:   21800
 k-point  4 :   0.0000 0.0000 0.2500  plane waves:   21804
 k-point  5 :   0.5000 0.0000 0.2500  plane waves:   21812
 k-point  6 :   0.5000 0.5000 0.2500  plane waves:   21792
 k-point  7 :   0.0000 0.0000 0.5000  plane waves:   21796
 k-point  8 :   0.5000 0.0000 0.5000  plane waves:   21800
 k-point  9 :   0.5000 0.5000 0.5000  plane waves:   21824

 maximum and minimum number of plane-waves per node :      2784     2678

 maximum number of plane-waves:     21850
 maximum index in each direction: 
   IXMAX=   23   IYMAX=   23   IZMAX=    9
   IXMIN=  -23   IYMIN=  -23   IZMIN=  -10


 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    58458. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       4884. kBytes
   fftplans  :       7707. kBytes
   grid      :      13879. kBytes
   one-center:          3. kBytes
   wavefun   :       1985. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 47   NGY = 47   NGZ = 19
  (NGX  =192   NGY  =192   NGZ  = 80)
  gives a total of  41971 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      10.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          573 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.236
 Maximum number of real-space cells 2x 2x 4
 Maximum number of reciprocal cells 3x 3x 2

    FEWALD:  cpu time    0.0014: real time    0.0014


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


    POTLOK:  cpu time    0.1080: real time    0.1101
    SETDIJ:  cpu time    0.0009: real time    0.0011
     EDDAV:  cpu time    0.1594: real time    0.1634
       DOS:  cpu time    0.0004: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.2688: real time    0.2752

 eigenvalue-minimisations  :   180
 total energy-change (2. order) : 0.7390139E+02  (-0.2948668E+03)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.04870208
  Ewald energy   TEWEN  =       170.57207554
  -Hartree energ DENC   =      -486.27881927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64696933
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00112351
  eigenvalues    EBANDS =       -67.50545353
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        73.90139110 eV

  energy without entropy =       73.90251461  energy(sigma->0) =       73.90195286


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




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


     EDDAV:  cpu time    0.2072: real time    0.2086
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2073: real time    0.2087

 eigenvalue-minimisations  :   282
 total energy-change (2. order) :-0.8040978E+02  (-0.7082275E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.04870208
  Ewald energy   TEWEN  =       170.57207554
  -Hartree energ DENC   =      -486.27881927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64696933
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.91635307
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.50838493 eV

  energy without entropy =       -6.50838493  energy(sigma->0) =       -6.50838493


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




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


     EDDAV:  cpu time    0.1949: real time    0.1964
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1950: real time    0.1965

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.1519371E+02  (-0.1518038E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.04870208
  Ewald energy   TEWEN  =       170.57207554
  -Hartree energ DENC   =      -486.27881927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64696933
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -163.11006500
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.70209687 eV

  energy without entropy =      -21.70209687  energy(sigma->0) =      -21.70209687


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




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


     EDDAV:  cpu time    0.2059: real time    0.2075
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2060: real time    0.2076

 eigenvalue-minimisations  :   284
 total energy-change (2. order) :-0.3007800E+00  (-0.3007066E+00)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.04870208
  Ewald energy   TEWEN  =       170.57207554
  -Hartree energ DENC   =      -486.27881927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64696933
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -163.41084505
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.00287691 eV

  energy without entropy =      -22.00287691  energy(sigma->0) =      -22.00287691


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




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


     EDDAV:  cpu time    0.1988: real time    0.2003
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0547: real time    0.0549
    MIXING:  cpu time    0.0051: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    0.2587: real time    0.2606

 eigenvalue-minimisations  :   266
 total energy-change (2. order) :-0.8255484E-03  (-0.8254830E-03)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3540315 magnetization 

 Broyden mixing:
  rms(total) = 0.84962E+00    rms(broyden)= 0.84960E+00
  rms(prec ) = 0.10730E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.04870208
  Ewald energy   TEWEN  =       170.57207554
  -Hartree energ DENC   =      -486.27881927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64696933
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -163.41167060
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.00370246 eV

  energy without entropy =      -22.00370246  energy(sigma->0) =      -22.00370246


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




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


    POTLOK:  cpu time    0.0995: real time    0.0999
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.1875: real time    0.1887
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0453: real time    0.0455
    MIXING:  cpu time    0.0061: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.3404: real time    0.3423

 eigenvalue-minimisations  :   246
 total energy-change (2. order) : 0.1624018E+01  (-0.4948499E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3023117 magnetization 

 Broyden mixing:
  rms(total) = 0.46646E+00    rms(broyden)= 0.46646E+00
  rms(prec ) = 0.55419E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2635
  1.2635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.04870208
  Ewald energy   TEWEN  =       170.57207554
  -Hartree energ DENC   =      -504.95673381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.69953318
  PAW double counting   =       504.81294272     -506.79084400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -143.95366788
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.37968402 eV

  energy without entropy =      -20.37968402  energy(sigma->0) =      -20.37968402


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




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


    POTLOK:  cpu time    0.0979: real time    0.0984
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1873: real time    0.1884
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0450: real time    0.0452
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.3366: real time    0.3385

 eigenvalue-minimisations  :   268
 total energy-change (2. order) : 0.3149200E+00  (-0.1507321E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3081599 magnetization 

 Broyden mixing:
  rms(total) = 0.23936E+00    rms(broyden)= 0.23936E+00
  rms(prec ) = 0.28083E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3815
  0.7664  1.9965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.04870208
  Ewald energy   TEWEN  =       170.57207554
  -Hartree energ DENC   =      -512.90836207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.15126197
  PAW double counting   =       682.61882310     -684.67646036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -136.05911244
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.06476404 eV

  energy without entropy =      -20.06476404  energy(sigma->0) =      -20.06476404


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




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


    POTLOK:  cpu time    0.0972: real time    0.0977
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.1809: real time    0.1820
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0450: real time    0.0453
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.3301: real time    0.3320

 eigenvalue-minimisations  :   250
 total energy-change (2. order) : 0.6843719E-01  (-0.3576361E-01)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2944188 magnetization 

 Broyden mixing:
  rms(total) = 0.90360E-01    rms(broyden)= 0.90359E-01
  rms(prec ) = 0.10384E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5090
  2.1426  1.6813  0.7032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.04870208
  Ewald energy   TEWEN  =       170.57207554
  -Hartree energ DENC   =      -518.70519955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.49445334
  PAW double counting   =       834.72193535     -836.82484777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.49175397
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99632684 eV

  energy without entropy =      -19.99632684  energy(sigma->0) =      -19.99632684


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




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


    POTLOK:  cpu time    0.0971: real time    0.0976
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.1604: real time    0.1613
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0451: real time    0.0453
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.3096: real time    0.3113

 eigenvalue-minimisations  :   206
 total energy-change (2. order) : 0.8319799E-02  (-0.2688501E-02)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2953286 magnetization 

 Broyden mixing:
  rms(total) = 0.14804E-01    rms(broyden)= 0.14804E-01
  rms(prec ) = 0.27048E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4054
  2.3318  1.5945  0.7171  0.9781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.04870208
  Ewald energy   TEWEN  =       170.57207554
  -Hartree energ DENC   =      -519.12227822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.51348946
  PAW double counting   =       902.12264499     -904.20570131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.10524772
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98800704 eV

  energy without entropy =      -19.98800704  energy(sigma->0) =      -19.98800704


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




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


    POTLOK:  cpu time    0.0971: real time    0.0976
    SETDIJ:  cpu time    0.0036: real time    0.0036
     EDDAV:  cpu time    0.1774: real time    0.1785
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0451: real time    0.0453
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.3280: real time    0.3299

 eigenvalue-minimisations  :   244
 total energy-change (2. order) : 0.5576006E-03  (-0.1308106E-03)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2954725 magnetization 

 Broyden mixing:
  rms(total) = 0.81736E-02    rms(broyden)= 0.81736E-02
  rms(prec ) = 0.18945E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5003
  2.1180  2.1180  1.6451  0.7100  0.9106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.04870208
  Ewald energy   TEWEN  =       170.57207554
  -Hartree energ DENC   =      -519.75359248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.53963453
  PAW double counting   =       910.68461593     -912.76828903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.49890416
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98744944 eV

  energy without entropy =      -19.98744944  energy(sigma->0) =      -19.98744944


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




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


    POTLOK:  cpu time    0.0996: real time    0.1002
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1502: real time    0.1512
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0478: real time    0.0480
    MIXING:  cpu time    0.0103: real time    0.0103
    --------------------------------------------
      LOOP:  cpu time    0.3090: real time    0.3107

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.3790446E-03  (-0.1122308E-03)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2952538 magnetization 

 Broyden mixing:
  rms(total) = 0.43860E-02    rms(broyden)= 0.43860E-02
  rms(prec ) = 0.10712E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5913
  2.9409  2.3519  0.7106  1.4115  1.0664  1.0664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.04870208
  Ewald energy   TEWEN  =       170.57207554
  -Hartree energ DENC   =      -520.68854775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.56641763
  PAW double counting   =       906.57320233     -908.65607600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -128.59191045
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98782849 eV

  energy without entropy =      -19.98782849  energy(sigma->0) =      -19.98782849


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




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


    POTLOK:  cpu time    0.1019: real time    0.1023
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1570: real time    0.1580
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0455: real time    0.0457
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.3103: real time    0.3119

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.2698344E-03  (-0.2648116E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2953104 magnetization 

 Broyden mixing:
  rms(total) = 0.31015E-02    rms(broyden)= 0.31015E-02
  rms(prec ) = 0.69856E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8148
  3.7667  2.3750  2.3750  1.4832  0.7110  1.0530  0.9395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.04870208
  Ewald energy   TEWEN  =       170.57207554
  -Hartree energ DENC   =      -521.01896770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57154606
  PAW double counting   =       906.78206295     -908.86262886
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -128.26919653
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98809832 eV

  energy without entropy =      -19.98809832  energy(sigma->0) =      -19.98809832


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




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


    POTLOK:  cpu time    0.0918: real time    0.0923
    SETDIJ:  cpu time    0.0031: real time    0.0031
     EDDAV:  cpu time    0.1477: real time    0.1481
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0451: real time    0.0453
    MIXING:  cpu time    0.0050: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.2929: real time    0.2939

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.1512922E-02  (-0.2702931E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951181 magnetization 

 Broyden mixing:
  rms(total) = 0.16377E-02    rms(broyden)= 0.16377E-02
  rms(prec ) = 0.29453E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8594
  4.6402  2.6057  2.1149  1.5563  0.7112  0.9065  1.1701  1.1701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.04870208
  Ewald energy   TEWEN  =       170.57207554
  -Hartree energ DENC   =      -521.48006188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57991332
  PAW double counting   =       904.81617894     -906.89736706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -127.81736032
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98961124 eV

  energy without entropy =      -19.98961124  energy(sigma->0) =      -19.98961124


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




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


    POTLOK:  cpu time    0.0897: real time    0.0902
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1611: real time    0.1615
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0451: real time    0.0452
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    0.3039: real time    0.3049

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.7241521E-03  (-0.5550265E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951594 magnetization 

 Broyden mixing:
  rms(total) = 0.10949E-02    rms(broyden)= 0.10949E-02
  rms(prec ) = 0.18770E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1475
  6.4272  3.0077  2.4316  2.2356  1.4742  0.7112  0.9266  1.0567  1.0567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.04870208
  Ewald energy   TEWEN  =       170.57207554
  -Hartree energ DENC   =      -521.47240594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57679382
  PAW double counting   =       904.27222931     -906.35333180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -127.82270654
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99033540 eV

  energy without entropy =      -19.99033540  energy(sigma->0) =      -19.99033540


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




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


    POTLOK:  cpu time    0.0902: real time    0.0908
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1573: real time    0.1577
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0453: real time    0.0454
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    0.2992: real time    0.3002

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.6810609E-03  (-0.6257897E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951563 magnetization 

 Broyden mixing:
  rms(total) = 0.46446E-03    rms(broyden)= 0.46446E-03
  rms(prec ) = 0.81078E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1789
  7.1171  3.2594  2.5397  1.8563  1.8563  1.3925  0.7112  1.1504  0.9529  0.9529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.04870208
  Ewald energy   TEWEN  =       170.57207554
  -Hartree energ DENC   =      -521.50237781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57605827
  PAW double counting   =       905.46803511     -907.54924615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -127.79257163
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99101646 eV

  energy without entropy =      -19.99101646  energy(sigma->0) =      -19.99101646


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




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


    POTLOK:  cpu time    0.0900: real time    0.0906
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.1691: real time    0.1695
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0451: real time    0.0452
    MIXING:  cpu time    0.0057: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.3122: real time    0.3133

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.1757425E-03  (-0.1069258E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951277 magnetization 

 Broyden mixing:
  rms(total) = 0.26653E-03    rms(broyden)= 0.26653E-03
  rms(prec ) = 0.42773E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3675
  7.9441  4.4354  2.7834  2.4736  2.1600  1.4677  0.7112  1.0727  1.0727  0.9383
  0.9828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.04870208
  Ewald energy   TEWEN  =       170.57207554
  -Hartree energ DENC   =      -521.49517799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57562787
  PAW double counting   =       905.48926585     -907.57040766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -127.79958603
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99119220 eV

  energy without entropy =      -19.99119220  energy(sigma->0) =      -19.99119220


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




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


    POTLOK:  cpu time    0.0907: real time    0.0912
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1575: real time    0.1579
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0466: real time    0.0471
    MIXING:  cpu time    0.0053: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.3019: real time    0.3032

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.6924674E-04  (-0.3494655E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951424 magnetization 

 Broyden mixing:
  rms(total) = 0.13299E-03    rms(broyden)= 0.13299E-03
  rms(prec ) = 0.18401E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3676
  7.9095  4.6897  2.5725  2.5725  2.3535  2.0442  1.4587  0.7112  1.1377  0.9319
  1.0148  1.0148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.04870208
  Ewald energy   TEWEN  =       170.57207554
  -Hartree energ DENC   =      -521.48582014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57508464
  PAW double counting   =       905.24186424     -907.32288910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -127.80858684
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99126145 eV

  energy without entropy =      -19.99126145  energy(sigma->0) =      -19.99126145


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




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


    POTLOK:  cpu time    0.0921: real time    0.0926
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.1592: real time    0.1599
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0452: real time    0.0453
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.3038: real time    0.3051

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.1131816E-04  (-0.7763312E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951419 magnetization 

 Broyden mixing:
  rms(total) = 0.69869E-04    rms(broyden)= 0.69868E-04
  rms(prec ) = 0.92326E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4359
  8.3574  5.4192  3.4381  2.4931  2.4931  2.1940  1.4467  0.7112  0.9273  1.0868
  1.0868  1.0066  1.0066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.04870208
  Ewald energy   TEWEN  =       170.57207554
  -Hartree energ DENC   =      -521.49212196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57533573
  PAW double counting   =       905.23304340     -907.31416544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -127.80245024
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99127277 eV

  energy without entropy =      -19.99127277  energy(sigma->0) =      -19.99127277


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




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


    POTLOK:  cpu time    0.0916: real time    0.0921
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1573: real time    0.1577
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0449: real time    0.0451
    MIXING:  cpu time    0.0055: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    0.3011: real time    0.3021

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.3431442E-05  (-0.1999229E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951416 magnetization 

 Broyden mixing:
  rms(total) = 0.35129E-04    rms(broyden)= 0.35129E-04
  rms(prec ) = 0.40066E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4197
  8.4251  5.5517  3.5825  2.4906  2.4906  2.2339  1.7913  0.7112  1.3558  1.3066
  0.9295  0.9787  1.0144  1.0144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.04870208
  Ewald energy   TEWEN  =       170.57207554
  -Hartree energ DENC   =      -521.49080399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57527810
  PAW double counting   =       905.24286298     -907.32396357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -127.80373547
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99127620 eV

  energy without entropy =      -19.99127620  energy(sigma->0) =      -19.99127620


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




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


    POTLOK:  cpu time    0.0929: real time    0.0934
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.1608: real time    0.1612
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0464: real time    0.0465
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.3081: real time    0.3091

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.6903180E-06  (-0.3723628E-08)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951411 magnetization 

 Broyden mixing:
  rms(total) = 0.58711E-05    rms(broyden)= 0.58710E-05
  rms(prec ) = 0.84191E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3864
  8.5071  5.6266  3.7797  2.7587  2.4091  2.3638  2.1104  1.4357  0.7112  1.1639
  1.0647  1.0015  1.0015  0.9313  0.9313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.04870208
  Ewald energy   TEWEN  =       170.57207554
  -Hartree energ DENC   =      -521.49104340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57529090
  PAW double counting   =       905.25698390     -907.33807819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -127.80351586
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99127689 eV

  energy without entropy =      -19.99127689  energy(sigma->0) =      -19.99127689


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




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


    POTLOK:  cpu time    0.0948: real time    0.0953
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.1676: real time    0.1681
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0448: real time    0.0449
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.3151: real time    0.3161

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.2098707E-06  (-0.9930030E-09)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951414 magnetization 

 Broyden mixing:
  rms(total) = 0.49700E-05    rms(broyden)= 0.49700E-05
  rms(prec ) = 0.59066E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3892
  8.5096  5.6919  3.9252  2.9398  2.4664  2.3019  2.2551  1.8500  1.4012  0.7112
  1.2680  1.0203  1.0203  0.9850  0.9221  0.9583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.04870208
  Ewald energy   TEWEN  =       170.57207554
  -Hartree energ DENC   =      -521.49086188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57527974
  PAW double counting   =       905.25885308     -907.33994457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -127.80368922
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99127710 eV

  energy without entropy =      -19.99127710  energy(sigma->0) =      -19.99127710


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




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


    POTLOK:  cpu time    0.0950: real time    0.0955
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.1648: real time    0.1652
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0462: real time    0.0463
    MIXING:  cpu time    0.0084: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    0.3170: real time    0.3180

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.1521443E-07  (-0.9355405E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951415 magnetization 

 Broyden mixing:
  rms(total) = 0.13197E-05    rms(broyden)= 0.13196E-05
  rms(prec ) = 0.16103E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3653
  8.5107  5.6980  4.0009  3.1856  2.6931  2.4589  2.1048  1.9818  0.7112  1.3933
  1.3933  1.1927  1.0073  1.0073  0.9874  0.9262  0.9576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.04870208
  Ewald energy   TEWEN  =       170.57207554
  -Hartree energ DENC   =      -521.49091336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528152
  PAW double counting   =       905.25760670     -907.33869931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -127.80363841
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99127711 eV

  energy without entropy =      -19.99127711  energy(sigma->0) =      -19.99127711


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




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


    POTLOK:  cpu time    0.1042: real time    0.1047
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1646: real time    0.1650
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2699: real time    0.2707

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.5898073E-09  (-0.8521628E-11)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951415 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.04870208
  Ewald energy   TEWEN  =       170.57207554
  -Hartree energ DENC   =      -521.49093352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528228
  PAW double counting   =       905.25702111     -907.33811409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -127.80361864
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99127711 eV

  energy without entropy =      -19.99127711  energy(sigma->0) =      -19.99127711


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




 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 -60.0502       2 -43.8554       3 -73.6970
 
 
 
 E-fermi :  -8.5381     XC(G=0):  -1.2726     alpha+bet : -0.5058


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.8099      2.00000
      2     -13.9992      2.00000
      3      -9.8393      2.00000
      4      -8.8456      2.00000
      5      -8.8456      2.00000
      6      -0.2260      0.00000
      7      -0.2260      0.00000
      8      -0.2096      0.00000
      9       1.1807      0.00000
     10       1.1807      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.8099      2.00000
      2     -13.9992      2.00000
      3      -9.8393      2.00000
      4      -8.8457      2.00000
      5      -8.8456      2.00000
      6      -0.2534      0.00000
      7      -0.2242      0.00000
      8       0.0397      0.00000
      9       0.4144      0.00000
     10       1.3387      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.8099      2.00000
      2     -13.9992      2.00000
      3      -9.8392      2.00000
      4      -8.8457      2.00000
      5      -8.8457      2.00000
      6      -0.2444      0.00000
      7      -0.2444      0.00000
      8       0.3109      0.00000
      9       0.6258      0.00000
     10       0.6258      0.00000

 k-point     4 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.7830      2.00000
      2     -14.3524      2.00000
      3      -9.2305      2.00000
      4      -8.7727      2.00000
      5      -8.7727      2.00000
      6      -0.8144      0.00000
      7      -0.8144      0.00000
      8       0.2775      0.00000
      9       1.7991      0.00000
     10       1.7991      0.00000

 k-point     5 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.7830      2.00000
      2     -14.3524      2.00000
      3      -9.2305      2.00000
      4      -8.7727      2.00000
      5      -8.7727      2.00000
      6      -0.8235      0.00000
      7      -0.8136      0.00000
      8       0.5119      0.00000
      9       0.9595      0.00000
     10       1.9847      0.00000

 k-point     6 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -22.7830      2.00000
      2     -14.3524      2.00000
      3      -9.2305      2.00000
      4      -8.7727      2.00000
      5      -8.7727      2.00000
      6      -0.8219      0.00000
      7      -0.8219      0.00000
      8       0.7588      0.00000
      9       1.1965      0.00000
     10       1.1965      0.00000

 k-point     7 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.7555      2.00000
      2     -14.6480      2.00000
      3      -8.6961      2.00000
      4      -8.6961      2.00000
      5      -8.6495      2.00000
      6      -1.2762      0.00000
      7      -1.2762      0.00000
      8       1.3884      0.00000
      9       1.8708      0.00000
     10       2.8626      0.00000

 k-point     8 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.7555      2.00000
      2     -14.6480      2.00000
      3      -8.6961      2.00000
      4      -8.6961      2.00000
      5      -8.6495      2.00000
      6      -1.2791      0.00000
      7      -1.2759      0.00000
      8       1.4881      0.00000
      9       2.1057      0.00000
     10       2.3997      0.00000

 k-point     9 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -22.7555      2.00000
      2     -14.6480      2.00000
      3      -8.6961      2.00000
      4      -8.6961      2.00000
      5      -8.6495      2.00000
      6      -1.2788      0.00000
      7      -1.2788      0.00000
      8       1.5725      0.00000
      9       2.3533      0.00000
     10       2.6076      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
 10.338  13.751  -0.000  -0.004   0.000   0.000   0.018   0.000
 13.751  18.290  -0.000  -0.006  -0.000   0.000   0.024  -0.000
 -0.000  -0.000  -4.435   0.000   0.000   8.674  -0.000  -0.000
 -0.004  -0.006   0.000  -4.466   0.000  -0.000   8.721  -0.000
  0.000  -0.000   0.000   0.000  -4.435  -0.000  -0.000   8.674
  0.000   0.000   8.674  -0.000  -0.000 -19.106   0.000   0.000
  0.018   0.024  -0.000   8.721  -0.000   0.000 -19.174   0.000
  0.000  -0.000  -0.000  -0.000   8.674   0.000   0.000 -19.106
 total augmentation occupancy for first ion, spin component:           1
  8.617  -3.857   0.000  -1.183   0.000  -0.000  -0.224   0.000
 -3.857   1.849   0.000   0.759  -0.000   0.000   0.136   0.000
  0.000   0.000   1.187   0.000   0.000   0.073   0.000   0.000
 -1.183   0.759   0.000   2.366   0.000   0.000   0.248   0.000
  0.000  -0.000   0.000   0.000   1.187   0.000   0.000   0.073
 -0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.224   0.136   0.000   0.248   0.000   0.000   0.030   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.005


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


    CHARGE:  cpu time    0.0451: real time    0.0453
    FORLOC:  cpu time    0.0078: real time    0.0078
    FORNL :  cpu time    0.0054: real time    0.0057
    STRESS:  cpu time    0.1117: real time    0.1123
    FORCOR:  cpu time    0.1006: real time    0.1010
    FORHAR:  cpu time    0.0277: real time    0.0278
    MIXING:  cpu time    0.0078: real time    0.0078
    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)   -0.04763

 E6    (eV) :    -0.0342
 E8    (eV) :    -0.0134
 % E8        : 28.10
    FORVDW:  cpu time    0.0153: real time    0.0176

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     1.04870     1.04870     1.04870
  Ewald    -169.59047  -169.59047   509.75298    -0.00000     0.00000     0.00000
  Hartree    34.28286    34.28286   452.92522    -0.00000    -0.00000    -0.00000
  E(xc)     -39.13296   -39.13296   -37.60281     0.00000    -0.00000    -0.00000
  Local      11.91010    11.91010 -1051.38524    -0.00000     0.00000     0.00000
  n-local   -13.92023   -13.92024   -19.33310     0.00000    -0.00000    -0.00000
  augment     0.58137     0.58137     0.52829     0.00000     0.00000     0.00000
  Kinetic   174.79581   174.79656   144.25808    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.00156    -0.00156    -0.06752     0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02599    -0.02599     0.12460     0.00000     0.00000     0.00000
  in kB      -0.09810    -0.09810     0.47022     0.00000     0.00000     0.00000
  external pressure =        0.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      424.54
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
    10.000000000 10.000000000  4.245442381     0.100000000  0.100000000  0.235546713


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.213E-14 0.174E-12 -.140E+03   0.340E-17 0.724E-17 0.146E+03   0.323E-26 0.606E-27 -.661E+01   -.173E-14 0.267E-13 0.226E-05
   0.494E-15 0.146E-13 -.339E+02   -.663E-18 0.634E-19 0.401E+02   0.000E+00 0.252E-28 -.607E+01   -.666E-15 0.540E-14 -.381E-06
   -.142E-14 -.867E-13 0.149E+03   -.485E-17 -.147E-16 -.186E+03   0.646E-26 -.162E-26 0.375E+02   0.375E-14 0.412E-13 0.179E-05
 -----------------------------------------------------------------------------------------------
   -.305E-14 0.102E-12 -.248E+02   -.211E-17 -.735E-17 0.000E+00   0.969E-26 -.984E-27 0.248E+02   0.136E-14 0.733E-13 0.367E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.164867
      0.00000      0.00000      1.08922        -0.000000      0.000000      0.175013
      0.00000      0.00000      3.08591        -0.000000      0.000000     -0.010146
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000350


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.03890713 eV

  energy  without entropy=      -20.03890713  energy(sigma->0) =      -20.03890713
  enthalpy is  TOTEN    =       -20.03864215 eV   P V=        0.00026498



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


    POTLOK:  cpu time    0.0987: real time    0.0989


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


     LOOP+:  cpu time    7.1502: real time    7.1987
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    58458. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       4884. kBytes
   fftplans  :       7707. kBytes
   grid      :      13879. kBytes
   one-center:          3. kBytes
   wavefun   :       1985. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        8.061
                            User time (sec):        7.620
                          System time (sec):        0.441
                         Elapsed time (sec):        8.163
  
                   Maximum memory used (kb):      101172.
                   Average memory used (kb):           0.
  
                          Minor page faults:        38160
                          Major page faults:            0
                 Voluntary context switches:         1488
