 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  13:03:29
 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       =     8.0000000000
 C/A-ratio  =     0.5306802976
  
  Lattice vectors:
  
 A1 = (   8.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   8.0000000000,   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
  0.062500  0.000000  0.000000      2.000000
  0.062500  0.062500  0.000000      1.000000
  0.000000  0.000000  0.058887      2.000000
  0.062500  0.000000  0.058887      4.000000
  0.062500  0.062500  0.058887      2.000000
  0.000000  0.000000  0.117773      1.000000
  0.062500  0.000000  0.117773      2.000000
  0.062500  0.062500  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 = 256000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11792
   dimension x,y,z NGX =    80 NGY =   80 NGZ =   40
   dimension x,y,z NGXF=   160 NGYF=  160 NGZF=   80
   support grid    NGXF=   160 NGYF=  160 NGZF=   80
   ions per type =               1   1   1
   NGX,Y,Z   is equivalent  to a cutoff of  16.62, 16.62, 15.66 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.25, 33.25, 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.  18.45 18.45  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=  -0.146E-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.               =      90.57       611.19
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.544553  1.029057  4.034651  0.296538
  Thomas-Fermi vector in A             =   1.573527
 
 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 :      271.71
      direct lattice vectors                 reciprocal lattice vectors
     8.000000000  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
     8.000000000  8.000000000  4.245442381     0.125000000  0.125000000  0.235546713


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.062
   0.06250000  0.00000000  0.00000000       0.125
   0.06250000  0.06250000  0.00000000       0.062
   0.00000000  0.00000000  0.05888668       0.125
   0.06250000  0.00000000  0.05888668       0.250
   0.06250000  0.06250000  0.05888668       0.125
   0.00000000  0.00000000  0.11777336       0.062
   0.06250000  0.00000000  0.11777336       0.125
   0.06250000  0.06250000  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:   13983
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   13968
 k-point  3 :   0.5000 0.5000 0.0000  plane waves:   13948
 k-point  4 :   0.0000 0.0000 0.2500  plane waves:   13976
 k-point  5 :   0.5000 0.0000 0.2500  plane waves:   13968
 k-point  6 :   0.5000 0.5000 0.2500  plane waves:   13956
 k-point  7 :   0.0000 0.0000 0.5000  plane waves:   13956
 k-point  8 :   0.5000 0.0000 0.5000  plane waves:   13964
 k-point  9 :   0.5000 0.5000 0.5000  plane waves:   13976

 maximum and minimum number of plane-waves per node :      1797     1692

 maximum number of plane-waves:     13983
 maximum index in each direction: 
   IXMAX=   18   IYMAX=   18   IZMAX=    9
   IXMIN=  -18   IYMIN=  -18   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    49434. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3157. kBytes
   fftplans  :       5351. kBytes
   grid      :       9638. kBytes
   one-center:          3. kBytes
   wavefun   :       1285. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 37   NGY = 37   NGZ = 19
  (NGX  =160   NGY  =160   NGZ  = 80)
  gives a total of  26011 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          597 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.274
 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    0.0711: real time    0.0755
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1081: real time    0.1118
       DOS:  cpu time    0.0003: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.1803: real time    0.1885

 eigenvalue-minimisations  :   180
 total energy-change (2. order) : 0.6909619E+02  (-0.3442838E+03)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.63859700
  Ewald energy   TEWEN  =        94.88750630
  -Hartree energ DENC   =      -414.07942282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64699802
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -69.41652735
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        69.09619161 eV

  energy without entropy =       69.09619161  energy(sigma->0) =       69.09619161


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




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


     EDDAV:  cpu time    0.1465: real time    0.1469
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1466: real time    0.1469

 eigenvalue-minimisations  :   284
 total energy-change (2. order) :-0.7910154E+02  (-0.7191650E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.63859700
  Ewald energy   TEWEN  =        94.88750630
  -Hartree energ DENC   =      -414.07942282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64699802
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -148.51806824
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.00534929 eV

  energy without entropy =      -10.00534929  energy(sigma->0) =      -10.00534929


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




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


     EDDAV:  cpu time    0.1148: real time    0.1154
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1149: real time    0.1155

 eigenvalue-minimisations  :   246
 total energy-change (2. order) :-0.1173935E+02  (-0.1171950E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.63859700
  Ewald energy   TEWEN  =        94.88750630
  -Hartree energ DENC   =      -414.07942282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64699802
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -160.25741340
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.74469445 eV

  energy without entropy =      -21.74469445  energy(sigma->0) =      -21.74469445


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




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


     EDDAV:  cpu time    0.1237: real time    0.1244
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1239: real time    0.1245

 eigenvalue-minimisations  :   258
 total energy-change (2. order) :-0.2582016E+00  (-0.2578247E+00)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.63859700
  Ewald energy   TEWEN  =        94.88750630
  -Hartree energ DENC   =      -414.07942282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64699802
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -160.51561504
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.00289609 eV

  energy without entropy =      -22.00289609  energy(sigma->0) =      -22.00289609


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




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


     EDDAV:  cpu time    0.1220: real time    0.1225
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0313: real time    0.0318
    MIXING:  cpu time    0.0036: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.1571: real time    0.1585

 eigenvalue-minimisations  :   258
 total energy-change (2. order) :-0.8094632E-03  (-0.8090732E-03)
 number of electron      10.0000002 magnetization 
 augmentation part        0.3540269 magnetization 

 Broyden mixing:
  rms(total) = 0.84961E+00    rms(broyden)= 0.84959E+00
  rms(prec ) = 0.11802E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.63859700
  Ewald energy   TEWEN  =        94.88750630
  -Hartree energ DENC   =      -414.07942282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64699802
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -160.51642451
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.00370555 eV

  energy without entropy =      -22.00370555  energy(sigma->0) =      -22.00370555


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




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


    POTLOK:  cpu time    0.0634: real time    0.0638
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1221: real time    0.1224
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0297: real time    0.0297
    MIXING:  cpu time    0.0037: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.2205: real time    0.2215

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.1622820E+01  (-0.4846586E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3017318 magnetization 

 Broyden mixing:
  rms(total) = 0.46570E+00    rms(broyden)= 0.46569E+00
  rms(prec ) = 0.59645E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2593
  1.2593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.63859700
  Ewald energy   TEWEN  =        94.88750630
  -Hartree energ DENC   =      -432.74856477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.70054647
  PAW double counting   =       504.80588371     -506.78377914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -141.06938307
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.38088536 eV

  energy without entropy =      -20.38088536  energy(sigma->0) =      -20.38088536


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




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


    POTLOK:  cpu time    0.0666: real time    0.0671
    SETDIJ:  cpu time    0.0004: real time    0.0004
     EDDAV:  cpu time    0.1173: real time    0.1178
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0295: real time    0.0296
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.2172: real time    0.2183

 eigenvalue-minimisations  :   264
 total energy-change (2. order) : 0.3149043E+00  (-0.1412305E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3081465 magnetization 

 Broyden mixing:
  rms(total) = 0.24056E+00    rms(broyden)= 0.24056E+00
  rms(prec ) = 0.30322E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3831
  0.7637  2.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.63859700
  Ewald energy   TEWEN  =        94.88750630
  -Hartree energ DENC   =      -440.49353849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.14240806
  PAW double counting   =       679.57444630     -681.63020456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -133.37350383
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.06598108 eV

  energy without entropy =      -20.06598108  energy(sigma->0) =      -20.06598108


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




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


    POTLOK:  cpu time    0.0683: real time    0.0688
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.1284: real time    0.1288
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0312: real time    0.0314
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.2336: real time    0.2346

 eigenvalue-minimisations  :   260
 total energy-change (2. order) : 0.7124512E-01  (-0.3360456E-01)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2949796 magnetization 

 Broyden mixing:
  rms(total) = 0.92124E-01    rms(broyden)= 0.92123E-01
  rms(prec ) = 0.11147E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5186
  2.1880  1.6655  0.7023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.63859700
  Ewald energy   TEWEN  =        94.88750630
  -Hartree energ DENC   =      -446.30439444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.48849474
  PAW double counting   =       830.78004295     -832.88167568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -127.79161498
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99473596 eV

  energy without entropy =      -19.99473596  energy(sigma->0) =      -19.99473596


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




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


    POTLOK:  cpu time    0.0645: real time    0.0649
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1134: real time    0.1137
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0296: real time    0.0298
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.2126: real time    0.2134

 eigenvalue-minimisations  :   222
 total energy-change (2. order) : 0.7338881E-02  (-0.2250176E-02)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951168 magnetization 

 Broyden mixing:
  rms(total) = 0.14814E-01    rms(broyden)= 0.14814E-01
  rms(prec ) = 0.29884E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4033
  2.3239  1.6242  0.7202  0.9447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.63859700
  Ewald energy   TEWEN  =        94.88750630
  -Hartree energ DENC   =      -446.90789314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.52160546
  PAW double counting   =       904.14633444     -906.23007775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -127.23177753
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98739708 eV

  energy without entropy =      -19.98739708  energy(sigma->0) =      -19.98739708


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




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


    POTLOK:  cpu time    0.0634: real time    0.0638
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1089: real time    0.1093
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0295: real time    0.0297
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.2066: real time    0.2076

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.2903516E-04  (-0.1708191E-03)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2954414 magnetization 

 Broyden mixing:
  rms(total) = 0.82017E-02    rms(broyden)= 0.82017E-02
  rms(prec ) = 0.20199E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5386
  2.2055  2.2055  1.6327  0.7116  0.9376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.63859700
  Ewald energy   TEWEN  =        94.88750630
  -Hartree energ DENC   =      -447.43418062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.54331021
  PAW double counting   =       911.26169189     -913.34519824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -126.72746079
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98742612 eV

  energy without entropy =      -19.98742612  energy(sigma->0) =      -19.98742612


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




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


    POTLOK:  cpu time    0.0636: real time    0.0640
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.0977: real time    0.0980
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0319: real time    0.0320
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.1975: real time    0.1983

 eigenvalue-minimisations  :   186
 total energy-change (2. order) :-0.1612831E-02  (-0.1262695E-03)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2952430 magnetization 

 Broyden mixing:
  rms(total) = 0.48497E-02    rms(broyden)= 0.48497E-02
  rms(prec ) = 0.97897E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6023
  2.9676  2.3471  0.7112  1.4368  1.0756  1.0756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.63859700
  Ewald energy   TEWEN  =        94.88750630
  -Hartree energ DENC   =      -448.33276225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57098704
  PAW double counting   =       905.86761955     -907.95020210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -125.85909262
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98903895 eV

  energy without entropy =      -19.98903895  energy(sigma->0) =      -19.98903895


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




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


    POTLOK:  cpu time    0.0633: real time    0.0637
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.1034: real time    0.1037
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0296: real time    0.0296
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.2015: real time    0.2022

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.6356307E-03  (-0.2332052E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2952704 magnetization 

 Broyden mixing:
  rms(total) = 0.29536E-02    rms(broyden)= 0.29536E-02
  rms(prec ) = 0.56634E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7998
  3.7240  2.3233  2.3233  1.4886  0.7117  1.0865  0.9415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.63859700
  Ewald energy   TEWEN  =        94.88750630
  -Hartree energ DENC   =      -448.48113339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57258399
  PAW double counting   =       906.85781533     -908.93833073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -125.71502123
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98967458 eV

  energy without entropy =      -19.98967458  energy(sigma->0) =      -19.98967458


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




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


    POTLOK:  cpu time    0.0620: real time    0.0624
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1032: real time    0.1035
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0295: real time    0.0296
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.2001: real time    0.2008

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.1067983E-02  (-0.1368904E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951056 magnetization 

 Broyden mixing:
  rms(total) = 0.11398E-02    rms(broyden)= 0.11397E-02
  rms(prec ) = 0.20006E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8278
  4.4377  2.5986  2.1448  1.5572  0.7120  0.9162  1.1280  1.1280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.63859700
  Ewald energy   TEWEN  =        94.88750630
  -Hartree energ DENC   =      -448.71551797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57776503
  PAW double counting   =       905.18777282     -907.26884083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -125.48633306
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99074256 eV

  energy without entropy =      -19.99074256  energy(sigma->0) =      -19.99074256


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




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


    POTLOK:  cpu time    0.0617: real time    0.0621
    SETDIJ:  cpu time    0.0037: real time    0.0037
     EDDAV:  cpu time    0.1012: real time    0.1015
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0294: real time    0.0295
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.1997: real time    0.2004

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.2420273E-03  (-0.1211918E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951439 magnetization 

 Broyden mixing:
  rms(total) = 0.79749E-03    rms(broyden)= 0.79749E-03
  rms(prec ) = 0.11883E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0470
  5.5379  2.9402  2.3772  2.3067  1.4892  0.7119  0.9452  1.0575  1.0575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.63859700
  Ewald energy   TEWEN  =        94.88750630
  -Hartree energ DENC   =      -448.69876822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57559359
  PAW double counting   =       904.55510834     -906.63613640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -125.50119333
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99098459 eV

  energy without entropy =      -19.99098459  energy(sigma->0) =      -19.99098459


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




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


    POTLOK:  cpu time    0.0622: real time    0.0626
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0991: real time    0.0994
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0295: real time    0.0296
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.1957: real time    0.1965

 eigenvalue-minimisations  :   198
 total energy-change (2. order) :-0.2234790E-03  (-0.1191895E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951553 magnetization 

 Broyden mixing:
  rms(total) = 0.28989E-03    rms(broyden)= 0.28989E-03
  rms(prec ) = 0.43654E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0133
  5.9383  3.0934  2.4742  2.0411  1.5262  0.7119  1.2074  1.2074  0.9666  0.9666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.63859700
  Ewald energy   TEWEN  =        94.88750630
  -Hartree energ DENC   =      -448.71348061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57553571
  PAW double counting   =       905.25559357     -907.33678013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -125.48648804
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99120807 eV

  energy without entropy =      -19.99120807  energy(sigma->0) =      -19.99120807


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




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


    POTLOK:  cpu time    0.0622: real time    0.0627
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1104: real time    0.1107
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0319: real time    0.0320
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.2105: real time    0.2113

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.4628047E-04  (-0.2816728E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951392 magnetization 

 Broyden mixing:
  rms(total) = 0.11313E-03    rms(broyden)= 0.11313E-03
  rms(prec ) = 0.18322E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1660
  6.2774  3.7496  2.9629  2.4327  2.0900  1.4663  0.7119  1.1212  0.9447  1.0346
  1.0346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.63859700
  Ewald energy   TEWEN  =        94.88750630
  -Hartree energ DENC   =      -448.71025926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57544152
  PAW double counting   =       905.33404615     -907.41519244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -125.48970175
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99125435 eV

  energy without entropy =      -19.99125435  energy(sigma->0) =      -19.99125435


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




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


    POTLOK:  cpu time    0.0642: real time    0.0647
    SETDIJ:  cpu time    0.0003: real time    0.0003
     EDDAV:  cpu time    0.1035: real time    0.1037
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0296: real time    0.0297
    MIXING:  cpu time    0.0062: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.2040: real time    0.2048

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.3038173E-04  (-0.3333810E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951418 magnetization 

 Broyden mixing:
  rms(total) = 0.67390E-04    rms(broyden)= 0.67390E-04
  rms(prec ) = 0.84026E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1042
  6.2143  4.1449  2.5714  2.4711  2.2493  1.4810  0.7119  1.2299  1.2299  0.9432
  1.0019  1.0019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.63859700
  Ewald energy   TEWEN  =        94.88750630
  -Hartree energ DENC   =      -448.70553716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57524474
  PAW double counting   =       905.26934849     -907.35041841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -125.49433383
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128473 eV

  energy without entropy =      -19.99128473  energy(sigma->0) =      -19.99128473


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




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


    POTLOK:  cpu time    0.0723: real time    0.0728
    SETDIJ:  cpu time    0.0031: real time    0.0031
     EDDAV:  cpu time    0.1158: real time    0.1162
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0298: real time    0.0299
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.2252: real time    0.2263

 eigenvalue-minimisations  :   252
 total energy-change (2. order) :-0.3179162E-06  (-0.4105993E-08)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951425 magnetization 

 Broyden mixing:
  rms(total) = 0.32448E-04    rms(broyden)= 0.32448E-04
  rms(prec ) = 0.40466E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1639
  6.2415  4.5107  2.9837  2.4019  2.4019  2.2311  1.4458  0.7119  0.9408  1.1371
  1.0869  1.0191  1.0191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.63859700
  Ewald energy   TEWEN  =        94.88750630
  -Hartree energ DENC   =      -448.70619753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57527386
  PAW double counting   =       905.26090828     -907.34199904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -125.49368205
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128505 eV

  energy without entropy =      -19.99128505  energy(sigma->0) =      -19.99128505


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




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


    POTLOK:  cpu time    0.0639: real time    0.0643
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1026: real time    0.1029
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0295: real time    0.0295
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.2006: real time    0.2014

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.2482429E-06  (-0.3762433E-08)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951433 magnetization 

 Broyden mixing:
  rms(total) = 0.14136E-04    rms(broyden)= 0.14136E-04
  rms(prec ) = 0.17036E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1270
  6.2571  4.5642  3.1533  2.3909  2.3909  2.1976  0.7119  1.5281  1.3377  1.3377
  1.0030  1.0030  0.9306  0.9725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.63859700
  Ewald energy   TEWEN  =        94.88750630
  -Hartree energ DENC   =      -448.70608713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57526173
  PAW double counting   =       905.24189653     -907.32299807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -125.49376978
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128530 eV

  energy without entropy =      -19.99128530  energy(sigma->0) =      -19.99128530


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




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


    POTLOK:  cpu time    0.0635: real time    0.0640
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1216: real time    0.1224
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0294: real time    0.0295
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.2198: real time    0.2210

 eigenvalue-minimisations  :   258
 total energy-change (2. order) :-0.1161339E-07  (-0.1314646E-09)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951429 magnetization 

 Broyden mixing:
  rms(total) = 0.39884E-05    rms(broyden)= 0.39884E-05
  rms(prec ) = 0.46027E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1102
  6.2648  4.6320  3.2148  2.6350  2.3422  2.1063  2.1063  0.7119  1.3527  1.3527
  1.0265  1.0265  0.9949  0.9645  0.9215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.63859700
  Ewald energy   TEWEN  =        94.88750630
  -Hartree energ DENC   =      -448.70615949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57526653
  PAW double counting   =       905.24521769     -907.32631822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -125.49370326
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128531 eV

  energy without entropy =      -19.99128531  energy(sigma->0) =      -19.99128531


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




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


    POTLOK:  cpu time    0.0630: real time    0.0634
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1117: real time    0.1120
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1761: real time    0.1769

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.3001787E-08  (-0.1740119E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951429 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.63859700
  Ewald energy   TEWEN  =        94.88750630
  -Hartree energ DENC   =      -448.70614415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57526662
  PAW double counting   =       905.24731522     -907.32841579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -125.49371865
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128531 eV

  energy without entropy =      -19.99128531  energy(sigma->0) =      -19.99128531


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -59.8192       2 -43.6245       3 -73.4660
 
 
 
 E-fermi :  -8.2926     XC(G=0):  -1.9358     alpha+bet : -0.7903


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.5789      2.00000
      2     -13.7683      2.00000
      3      -9.6083      2.00000
      4      -8.6143      2.00000
      5      -8.6143      2.00000
      6      -0.1749      0.00000
      7       0.0194      0.00000
      8       0.0194      0.00000
      9       1.8930      0.00000
     10       1.9758      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.5789      2.00000
      2     -13.7683      2.00000
      3      -9.6082      2.00000
      4      -8.6151      2.00000
      5      -8.6142      2.00000
      6      -0.0571      0.00000
      7       0.0231      0.00000
      8       0.3503      0.00000
      9       0.6161      0.00000
     10       2.3305      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.5789      2.00000
      2     -13.7682      2.00000
      3      -9.6082      2.00000
      4      -8.6150      2.00000
      5      -8.6150      2.00000
      6      -0.0240      0.00000
      7      -0.0240      0.00000
      8       0.9752      0.00000
      9       0.9752      0.00000
     10       1.0565      0.00000

 k-point     4 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.5520      2.00000
      2     -14.1215      2.00000
      3      -8.9995      2.00000
      4      -8.5414      2.00000
      5      -8.5414      2.00000
      6      -0.5702      0.00000
      7      -0.5702      0.00000
      8       0.3107      0.00000
      9       2.4125      0.00000
     10       2.6365      0.00000

 k-point     5 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.5520      2.00000
      2     -14.1214      2.00000
      3      -8.9995      2.00000
      4      -8.5420      2.00000
      5      -8.5414      2.00000
      6      -0.6130      0.00000
      7      -0.5667      0.00000
      8       0.8146      0.00000
      9       1.1707      0.00000
     10       3.0455      0.00000

 k-point     6 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -22.5520      2.00000
      2     -14.1214      2.00000
      3      -8.9994      2.00000
      4      -8.5420      2.00000
      5      -8.5420      2.00000
      6      -0.6030      0.00000
      7      -0.6030      0.00000
      8       1.4579      0.00000
      9       1.5797      0.00000
     10       1.5797      0.00000

 k-point     7 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.5245      2.00000
      2     -14.4171      2.00000
      3      -8.4649      2.00000
      4      -8.4649      2.00000
      5      -8.4186      2.00000
      6      -1.0361      0.00000
      7      -1.0361      0.00000
      8       1.4500      0.00000
      9       1.9126      0.00000
     10       3.3119      0.00000

 k-point     8 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.5245      2.00000
      2     -14.4170      2.00000
      3      -8.4653      2.00000
      4      -8.4649      2.00000
      5      -8.4185      2.00000
      6      -1.0602      0.00000
      7      -1.0340      0.00000
      8       1.7392      0.00000
      9       2.4106      0.00000
     10       2.5407      0.00000

 k-point     9 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -22.5245      2.00000
      2     -14.4170      2.00000
      3      -8.4653      2.00000
      4      -8.4653      2.00000
      5      -8.4185      2.00000
      6      -1.0567      0.00000
      7      -1.0567      0.00000
      8       1.9861      0.00000
      9       2.9266      0.00000
     10       2.9266      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
 10.324  13.732  -0.000  -0.004   0.000   0.000   0.018   0.000
 13.732  18.264  -0.000  -0.006  -0.000   0.000   0.024  -0.000
 -0.000  -0.000  -4.422   0.000   0.000   8.650  -0.000  -0.000
 -0.004  -0.006   0.000  -4.453   0.000  -0.000   8.697  -0.000
  0.000  -0.000   0.000   0.000  -4.422  -0.000  -0.000   8.650
  0.000   0.000   8.650  -0.000  -0.000 -19.059   0.000   0.000
  0.018   0.024  -0.000   8.697  -0.000   0.000 -19.127   0.000
  0.000  -0.000  -0.000  -0.000   8.650   0.000   0.000 -19.059
 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    0.0295: real time    0.0296
    FORLOC:  cpu time    0.0053: real time    0.0054
    FORNL :  cpu time    0.0041: real time    0.0043
    STRESS:  cpu time    0.0737: real time    0.0741
    FORCOR:  cpu time    0.0665: real time    0.0667
    FORHAR:  cpu time    0.0182: real time    0.0183
    MIXING:  cpu time    0.0039: real time    0.0040
    OFIELD:  cpu time    0.0001: real time    0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.04893

 E6    (eV) :    -0.0355
 E8    (eV) :    -0.0135
 % E8        : 27.52
    FORVDW:  cpu time    0.0152: real time    0.0174

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     1.63860     1.63860     1.63860
  Ewald    -169.57967  -169.57967   434.04687    -0.00000     0.00000     0.00000
  Hartree    34.29374    34.29374   380.11862    -0.00000    -0.00000    -0.00000
  E(xc)     -39.13294   -39.13294   -37.60279     0.00000     0.00000    -0.00000
  Local      11.29878    11.29878  -903.46247     0.00000     0.00000    -0.00000
  n-local   -13.91899   -13.92148   -19.33307     0.00000     0.00000     0.00000
  augment     0.58135     0.58135     0.52831     0.00000    -0.00000    -0.00000
  Kinetic   174.78900   174.80303   144.25791    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.00487    -0.00487    -0.06880    -0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02924    -0.02924     0.12317     0.00000    -0.00000     0.00000
  in kB      -0.17242    -0.17242     0.72629     0.00000    -0.00000     0.00000
  external pressure =        0.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      271.71
      direct lattice vectors                 reciprocal lattice vectors
     8.000000000  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
     8.000000000  8.000000000  4.245442381     0.125000000  0.125000000  0.235546713


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.268E-14 0.217E-13 -.140E+03   0.257E-16 0.320E-16 0.146E+03   0.103E-24 0.155E-24 -.660E+01   0.780E-14 0.377E-13 -.164E-05
   0.161E-15 -.167E-13 -.339E+02   -.618E-18 -.156E-17 0.401E+02   0.000E+00 0.323E-26 -.607E+01   0.149E-14 0.769E-14 -.193E-05
   0.203E-14 -.648E-13 0.149E+03   -.189E-16 -.354E-16 -.186E+03   0.000E+00 0.000E+00 0.375E+02   0.163E-13 0.513E-13 0.100E-04
 -----------------------------------------------------------------------------------------------
   0.487E-14 -.597E-13 -.248E+02   0.620E-17 -.495E-17 0.000E+00   0.103E-24 0.158E-24 0.248E+02   0.256E-13 0.966E-13 0.642E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000     -0.164915
      0.00000      0.00000      1.08922        -0.000000     -0.000000      0.175050
      0.00000      0.00000      3.08591         0.000000     -0.000000     -0.010135
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000386


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.04021315 eV

  energy  without entropy=      -20.04021315  energy(sigma->0) =      -20.04021315
  enthalpy is  TOTEN    =       -20.04004356 eV   P V=        0.00016959



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


    POTLOK:  cpu time    0.0653: real time    0.0656


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


     LOOP+:  cpu time    4.3314: real time    4.3676
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    49434. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3157. kBytes
   fftplans  :       5351. kBytes
   grid      :       9638. kBytes
   one-center:          3. kBytes
   wavefun   :       1285. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        5.110
                            User time (sec):        4.791
                          System time (sec):        0.319
                         Elapsed time (sec):        5.195
  
                   Maximum memory used (kb):       86756.
                   Average memory used (kb):           0.
  
                          Minor page faults:        26791
                          Major page faults:            0
                 Voluntary context switches:         1521
