 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.24  11:31:30
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    2 groups


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


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

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

 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
 
 
 POSCAR: findsym-output                          
  positions in direct lattice
  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  0.075  0.075  0.075-   5 1.10  10 1.48  11 1.48  12 1.48
   2  0.425  0.925  0.575-   6 1.10   9 1.48  11 1.48  12 1.48
   3  0.925  0.575  0.425-   7 1.10   9 1.48  10 1.48  12 1.48
   4  0.575  0.425  0.925-   8 1.10   9 1.48  10 1.48  11 1.48
   5  0.918  0.918  0.918-   1 1.10
   6  0.582  0.082  0.418-   2 1.10
   7  0.082  0.418  0.582-   3 1.10
   8  0.418  0.582  0.082-   4 1.10
   9  0.612  0.612  0.612-   2 1.48   3 1.48   4 1.48
  10  0.888  0.388  0.112-   1 1.48   3 1.48   4 1.48
  11  0.388  0.112  0.888-   1 1.48   2 1.48   4 1.48
  12  0.112  0.888  0.388-   1 1.48   2 1.48   3 1.48
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     4.0272212029
  
  Lattice vectors:
  
 A1 = (   4.0272212029,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0272212029,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0272212029)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple cubic supercell.


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


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


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple cubic supercell.


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


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


 Subroutine INISYM returns: Found 12 space group operations
 (whereof  3 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    3     1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    4     1.000000   180.000000     0.000000     0.000000     1.000000     0.500000     0.000000     0.500000
    5     1.000000   120.000000    -0.577350     0.577350     0.577350     0.500000     0.000000     0.500000
    6     1.000000   120.000000    -0.577350     0.577350    -0.577350     0.500000     0.000000     0.500000
    7     1.000000   120.000000     0.577350    -0.577350     0.577350     0.500000     0.500000     0.000000
    8     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.500000     0.500000     0.000000
    9     1.000000   180.000000     1.000000     0.000000     0.000000     0.500000     0.500000     0.000000
   10     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.500000     0.500000
   11     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.500000     0.500000
   12     1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.500000     0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     28
   number of dos      NEDOS =    301   number of ions     NIONS =     12
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  64000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12256
   dimension x,y,z NGX =    40 NGY =   40 NGZ =   40
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=   80
   support grid    NGXF=    80 NGYF=   80 NGZF=   80
   ions per type =               4   4   4
   NGX,Y,Z   is equivalent  to a cutoff of  16.51, 16.51, 16.51 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.02, 33.02, 33.02 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.   9.29  9.29  9.29*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=  -0.371E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      40.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.89E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       5.44        36.73
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.390239  2.627170 26.296842  1.932763
  Thomas-Fermi vector in A             =   2.514193
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            8
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      800.00
  volume of cell :       65.32
      direct lattice vectors                 reciprocal lattice vectors
     4.027221203  0.000000000  0.000000000     0.248310175  0.000000000  0.000000000
     0.000000000  4.027221203  0.000000000     0.000000000  0.248310175  0.000000000
     0.000000000  0.000000000  4.027221203     0.000000000  0.000000000  0.248310175

  length of vectors
     4.027221203  4.027221203  4.027221203     0.248310175  0.248310175  0.248310175


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.07479000  0.07479000  0.07479000
   0.42521000  0.92521000  0.57479000
   0.92521000  0.57479000  0.42521000
   0.57479000  0.42521000  0.92521000
   0.91773999  0.91773999  0.91773999
   0.58226001  0.08226000  0.41773999
   0.08226000  0.41773999  0.58226001
   0.41773999  0.58226001  0.08226000
   0.61183000  0.61183000  0.61183000
   0.88817000  0.38817000  0.11183000
   0.38817000  0.11183000  0.88817000
   0.11183000  0.88817000  0.38817000
 
 position of ions in cartesian coordinates  (Angst):
   0.30119588  0.30119588  0.30119588
   1.71241472  3.72602533  2.31480648
   3.72602533  2.31480648  1.71241472
   2.31480648  1.71241472  3.72602533
   3.69594193  3.69594193  3.69594193
   2.34488987  0.33127921  1.68233133
   0.33127921  1.68233133  2.34488987
   1.68233133  2.34488987  0.33127921
   2.46397473  2.46397473  2.46397473
   3.57685707  1.56324647  0.45036413
   1.56324647  0.45036413  3.57685707
   0.45036413  3.57685707  1.56324647
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    3407

 maximum and minimum number of plane-waves per node :       433      420

 maximum number of plane-waves:      3407
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    9   IZMAX=    9
   IXMIN=   -9   IYMIN=   -9   IZMIN=   -9


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0    34026. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        166. kBytes
   fftplans  :       1345. kBytes
   grid      :       2409. kBytes
   one-center:          6. kBytes
   wavefun   :        100. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ = 19
  (NGX  = 80   NGY  = 80   NGZ  = 80)
  gives a total of   6859 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      40.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          842 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.440
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0014: real time    0.0014


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


    POTLOK:  cpu time    0.0163: real time    0.0204
    SETDIJ:  cpu time    0.0021: real time    0.0023
     EDDAV:  cpu time    0.0220: real time    0.0241
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0407: real time    0.0471

 eigenvalue-minimisations  :    56
 total energy-change (2. order) : 0.2103027E+03  (-0.2797740E+04)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -310.41653685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.33233410
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       112.37800053
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       210.30270096 eV

  energy without entropy =      210.30270096  energy(sigma->0) =      210.30270096


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




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


     EDDAV:  cpu time    0.0208: real time    0.0209
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0209: real time    0.0210

 eigenvalue-minimisations  :    76
 total energy-change (2. order) :-0.2828675E+03  (-0.2754444E+03)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -310.41653685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.33233410
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -170.48946111
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.56476068 eV

  energy without entropy =      -72.56476068  energy(sigma->0) =      -72.56476068


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




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


     EDDAV:  cpu time    0.0161: real time    0.0163
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0161: real time    0.0163

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.1343788E+02  (-0.1335440E+02)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -310.41653685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.33233410
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -183.92734546
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.00264502 eV

  energy without entropy =      -86.00264502  energy(sigma->0) =      -86.00264502


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




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


     EDDAV:  cpu time    0.0193: real time    0.0195
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0194: real time    0.0196

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.2389752E+00  (-0.2377158E+00)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -310.41653685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.33233410
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -184.16632063
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.24162020 eV

  energy without entropy =      -86.24162020  energy(sigma->0) =      -86.24162020


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




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


     EDDAV:  cpu time    0.0168: real time    0.0170
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0093: real time    0.0096
    MIXING:  cpu time    0.0014: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    0.0277: real time    0.0287

 eigenvalue-minimisations  :    68
 total energy-change (2. order) :-0.2954284E-02  (-0.2953373E-02)
 number of electron      39.9999999 magnetization 
 augmentation part        1.5642148 magnetization 

 Broyden mixing:
  rms(total) = 0.13923E+01    rms(broyden)= 0.13923E+01
  rms(prec ) = 0.26253E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -310.41653685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.33233410
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -184.16927492
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.24457448 eV

  energy without entropy =      -86.24457448  energy(sigma->0) =      -86.24457448


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




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


    POTLOK:  cpu time    0.0133: real time    0.0136
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.0160: real time    0.0161
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0082: real time    0.0083
    MIXING:  cpu time    0.0014: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    0.0408: real time    0.0413

 eigenvalue-minimisations  :    64
 total energy-change (2. order) : 0.2707819E+01  (-0.4908744E+00)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4525073 magnetization 

 Broyden mixing:
  rms(total) = 0.73509E+00    rms(broyden)= 0.73509E+00
  rms(prec ) = 0.12272E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6395
  1.6395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -339.80501029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       148.64667844
  PAW double counting   =      1957.47460652    -1965.31586649
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -153.62313735
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -83.53675524 eV

  energy without entropy =      -83.53675524  energy(sigma->0) =      -83.53675524


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




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


    POTLOK:  cpu time    0.0136: real time    0.0139
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.0163: real time    0.0164
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0082: real time    0.0082
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.0429: real time    0.0433

 eigenvalue-minimisations  :    64
 total energy-change (2. order) : 0.5158004E+00  (-0.8415759E-01)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4255508 magnetization 

 Broyden mixing:
  rms(total) = 0.32638E+00    rms(broyden)= 0.32638E+00
  rms(prec ) = 0.47924E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8515
  1.2021  2.5010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -356.35641824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.11052558
  PAW double counting   =      2759.52246346    -2767.90762273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -137.47587688
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -83.02095488 eV

  energy without entropy =      -83.02095488  energy(sigma->0) =      -83.02095488


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




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


    POTLOK:  cpu time    0.0133: real time    0.0135
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.0153: real time    0.0154
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0084: real time    0.0084
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.0396: real time    0.0399

 eigenvalue-minimisations  :    60
 total energy-change (2. order) : 0.3501586E-01  (-0.1894302E-01)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4261074 magnetization 

 Broyden mixing:
  rms(total) = 0.68402E-01    rms(broyden)= 0.68402E-01
  rms(prec ) = 0.10895E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6693
  2.3916  1.2629  1.3536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -362.81808916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.77883281
  PAW double counting   =      3375.90596105    -3384.56080750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37781016
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.98593902 eV

  energy without entropy =      -82.98593902  energy(sigma->0) =      -82.98593902


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




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


    POTLOK:  cpu time    0.0133: real time    0.0136
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.0146: real time    0.0146
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0082: real time    0.0082
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.0387: real time    0.0390

 eigenvalue-minimisations  :    56
 total energy-change (2. order) : 0.1741028E-02  (-0.3011039E-02)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4238340 magnetization 

 Broyden mixing:
  rms(total) = 0.26194E-01    rms(broyden)= 0.26194E-01
  rms(prec ) = 0.40535E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6197
  2.5155  1.0817  1.0817  1.7999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -362.41566034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.74413075
  PAW double counting   =      3410.76730736    -3419.39692216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.76902753
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.98419800 eV

  energy without entropy =      -82.98419800  energy(sigma->0) =      -82.98419800


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




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


    POTLOK:  cpu time    0.0134: real time    0.0137
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.0161: real time    0.0161
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0084: real time    0.0084
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.0402: real time    0.0405

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.2428249E-03  (-0.1359005E-03)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4241775 magnetization 

 Broyden mixing:
  rms(total) = 0.61935E-02    rms(broyden)= 0.61935E-02
  rms(prec ) = 0.10252E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5837
  2.4577  1.0451  1.7292  1.3432  1.3432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -362.71053455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.77872194
  PAW double counting   =      3463.46312692    -3472.10219791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.49953116
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.98444082 eV

  energy without entropy =      -82.98444082  energy(sigma->0) =      -82.98444082


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




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


    POTLOK:  cpu time    0.0133: real time    0.0136
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.0164: real time    0.0164
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0083: real time    0.0083
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.0404: real time    0.0407

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.9529771E-04  (-0.4999052E-04)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4246439 magnetization 

 Broyden mixing:
  rms(total) = 0.43215E-02    rms(broyden)= 0.43215E-02
  rms(prec ) = 0.79376E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6644
  2.5096  2.3703  2.0166  1.0381  1.0258  1.0258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -362.71108961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.77697072
  PAW double counting   =      3459.65500907    -3468.28994264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.50145759
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.98453612 eV

  energy without entropy =      -82.98453612  energy(sigma->0) =      -82.98453612


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




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


    POTLOK:  cpu time    0.0134: real time    0.0136
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.0145: real time    0.0146
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0083: real time    0.0083
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.0386: real time    0.0389

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.3670721E-05  (-0.1195447E-04)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4241854 magnetization 

 Broyden mixing:
  rms(total) = 0.12696E-02    rms(broyden)= 0.12696E-02
  rms(prec ) = 0.18605E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6349
  2.6910  2.3351  1.6527  1.6527  0.9276  1.0925  1.0925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -362.81973037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.78451904
  PAW double counting   =      3458.43056946    -3467.06430692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.40156492
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.98453979 eV

  energy without entropy =      -82.98453979  energy(sigma->0) =      -82.98453979


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




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


    POTLOK:  cpu time    0.0134: real time    0.0136
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.0167: real time    0.0167
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0083: real time    0.0084
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.0408: real time    0.0411

 eigenvalue-minimisations  :    68
 total energy-change (2. order) :-0.3716189E-05  (-0.1741292E-05)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4242618 magnetization 

 Broyden mixing:
  rms(total) = 0.34576E-03    rms(broyden)= 0.34575E-03
  rms(prec ) = 0.59292E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6524
  2.9014  2.4648  1.8109  1.8109  1.1994  0.9576  1.0371  1.0371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -362.79989621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.78319369
  PAW double counting   =      3457.61677914    -3466.24890745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.42168660
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.98454351 eV

  energy without entropy =      -82.98454351  energy(sigma->0) =      -82.98454351


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




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


    POTLOK:  cpu time    0.0134: real time    0.0137
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0159: real time    0.0159
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0082: real time    0.0082
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.0398: real time    0.0401

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.4364613E-06  (-0.6457039E-07)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4242525 magnetization 

 Broyden mixing:
  rms(total) = 0.33590E-03    rms(broyden)= 0.33590E-03
  rms(prec ) = 0.59435E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6298
  2.9083  2.5075  1.8587  1.6533  1.6533  1.1042  1.1042  0.9803  0.8983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -362.80456291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.78356003
  PAW double counting   =      3457.14186502    -3465.77390277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.41747723
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.98454394 eV

  energy without entropy =      -82.98454394  energy(sigma->0) =      -82.98454394


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




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


    POTLOK:  cpu time    0.0134: real time    0.0137
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0152: real time    0.0152
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0082: real time    0.0082
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.0392: real time    0.0395

 eigenvalue-minimisations  :    60
 total energy-change (2. order) : 0.2090594E-06  (-0.4042084E-07)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4242739 magnetization 

 Broyden mixing:
  rms(total) = 0.94316E-04    rms(broyden)= 0.94315E-04
  rms(prec ) = 0.12636E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6672
  2.8698  2.5323  2.5323  1.9851  1.5612  1.0754  1.0754  1.1292  1.0125  0.8992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -362.80257759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.78340728
  PAW double counting   =      3457.09463475    -3465.72680722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.41917488
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.98454373 eV

  energy without entropy =      -82.98454373  energy(sigma->0) =      -82.98454373


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




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


    POTLOK:  cpu time    0.0134: real time    0.0137
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.0183: real time    0.0184
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0082: real time    0.0083
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.0434: real time    0.0437

 eigenvalue-minimisations  :    76
 total energy-change (2. order) : 0.8020515E-07  (-0.1215262E-07)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4242820 magnetization 

 Broyden mixing:
  rms(total) = 0.83922E-04    rms(broyden)= 0.83922E-04
  rms(prec ) = 0.12352E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6117
  2.9359  2.5759  2.5759  1.7043  1.7043  1.1210  1.1210  1.1517  0.9187  0.9600
  0.9600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -362.80136690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.78333923
  PAW double counting   =      3457.19191270    -3465.82416448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.42023813
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.98454365 eV

  energy without entropy =      -82.98454365  energy(sigma->0) =      -82.98454365


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




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


    POTLOK:  cpu time    0.0136: real time    0.0138
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0098: real time    0.0098
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0083: real time    0.0083
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.0340: real time    0.0343

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2585921E-07  (-0.6086390E-09)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4242781 magnetization 

 Broyden mixing:
  rms(total) = 0.40549E-04    rms(broyden)= 0.40549E-04
  rms(prec ) = 0.62859E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6256
  2.9511  2.5682  2.5682  1.7335  1.7335  1.7524  1.1564  1.1564  0.9668  0.8965
  1.0119  1.0119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -362.80196364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.78338051
  PAW double counting   =      3457.16206784    -3465.79430024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.41970209
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.98454368 eV

  energy without entropy =      -82.98454368  energy(sigma->0) =      -82.98454368


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




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


    POTLOK:  cpu time    0.0135: real time    0.0138
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0097: real time    0.0097
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0082: real time    0.0082
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.0339: real time    0.0343

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1641001E-07  (-0.9689456E-09)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4242772 magnetization 

 Broyden mixing:
  rms(total) = 0.46857E-05    rms(broyden)= 0.46839E-05
  rms(prec ) = 0.62264E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5809
  3.0249  2.6138  2.3609  2.0539  2.0539  1.5896  1.0961  1.0961  1.0365  1.0365
  1.0171  0.9214  0.6511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -362.80208411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.78338606
  PAW double counting   =      3457.16492699    -3465.79713368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.41961288
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.98454370 eV

  energy without entropy =      -82.98454370  energy(sigma->0) =      -82.98454370


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




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


    POTLOK:  cpu time    0.0136: real time    0.0138
    SETDIJ:  cpu time    0.0022: real time    0.0024
     EDDAV:  cpu time    0.0097: real time    0.0097
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0255: real time    0.0260

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2827619E-08  (-0.1018402E-09)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4242772 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -362.80210528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.78338628
  PAW double counting   =      3457.15724221    -3465.78944849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.41959234
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.98454370 eV

  energy without entropy =      -82.98454370  energy(sigma->0) =      -82.98454370


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -50.6942       2 -50.6942       3 -50.6942       4 -50.6942       5 -31.8648
       6 -31.8648       7 -31.8648       8 -31.8648       9 -63.3202      10 -63.3202
      11 -63.3202      12 -63.3202
 
 
 
 E-fermi :   6.3438     XC(G=0): -11.8598     alpha+bet :-13.1497


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.0428      2.00000
      2     -11.6918      2.00000
      3     -11.6918      2.00000
      4     -11.6918      2.00000
      5      -6.1756      2.00000
      6      -6.1756      2.00000
      7      -6.1756      2.00000
      8      -3.7684      2.00000
      9      -3.7684      2.00000
     10      -3.7684      2.00000
     11      -2.2531      2.00000
     12      -2.2531      2.00000
     13      -0.2138      2.00000
     14       0.9203      2.00000
     15       0.9203      2.00000
     16       0.9203      2.00000
     17       3.6469      2.00000
     18       3.6469      2.00000
     19       3.6469      2.00000
     20       6.2589      2.00000
     21      10.9455      0.00000
     22      10.9455      0.00000
     23      10.9455      0.00000
     24      12.7636      0.00000
     25      13.6541      0.00000
     26      13.6541      0.00000
     27      13.6541      0.00000
     28      14.8530      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.743  12.946   0.004   0.004   0.004  -0.011  -0.011  -0.011
 12.946  17.201   0.005   0.005   0.005  -0.014  -0.014  -0.014
  0.004   0.005  -3.952   0.002   0.002   7.746  -0.005  -0.005
  0.004   0.005   0.002  -3.952   0.002  -0.005   7.746  -0.005
  0.004   0.005   0.002   0.002  -3.952  -0.005  -0.005   7.746
 -0.011  -0.014   7.746  -0.005  -0.005 -17.296   0.012   0.012
 -0.011  -0.014  -0.005   7.746  -0.005   0.012 -17.296   0.012
 -0.011  -0.014  -0.005  -0.005   7.746   0.012   0.012 -17.296
 total augmentation occupancy for first ion, spin component:           1
  7.034  -3.055  -0.041  -0.041  -0.041   0.004   0.004   0.004
 -3.055   1.412  -0.041  -0.041  -0.041  -0.007  -0.007  -0.007
 -0.041  -0.041   1.500   0.078   0.078   0.131  -0.004  -0.004
 -0.041  -0.041   0.078   1.500   0.078  -0.004   0.131  -0.004
 -0.041  -0.041   0.078   0.078   1.500  -0.004  -0.004   0.131
  0.004  -0.007   0.131  -0.004  -0.004   0.013  -0.002  -0.002
  0.004  -0.007  -0.004   0.131  -0.004  -0.002   0.013  -0.002
  0.004  -0.007  -0.004  -0.004   0.131  -0.002  -0.002   0.013


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


    CHARGE:  cpu time    0.0083: real time    0.0083
    FORLOC:  cpu time    0.0024: real time    0.0025
    FORNL :  cpu time    0.0056: real time    0.0057
    STRESS:  cpu time    0.0175: real time    0.0179
    FORCOR:  cpu time    0.0151: real time    0.0152
    FORHAR:  cpu time    0.0049: real time    0.0052
    MIXING:  cpu time    0.0012: real time    0.0012
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -1.56280

 E6    (eV) :    -1.1684
 E8    (eV) :    -0.3944
 % E8        : 25.24
    FORVDW:  cpu time    0.1603: real time    0.1632

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   109.06329   109.06329   109.06329
  Ewald    -512.24417  -512.24417  -512.24417    -0.00000    -0.00000    -0.00000
  Hartree   120.93400   120.93400   120.93400    -0.00000    -0.00000    -0.00000
  E(xc)    -159.79757  -159.79757  -159.79757    -0.00000    -0.00000    -0.00000
  Local    -173.30884  -173.30884  -173.30884     0.00000     0.00000     0.00000
  n-local   -79.01016   -79.01016   -79.01016     0.00000    -0.00000     0.00000
  augment     3.62130     3.62130     3.62130     0.00000     0.00000     0.00000
  Kinetic   686.96541   686.96542   686.96542     0.00000     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.59736    -1.59736    -1.59736    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -5.37410    -5.37410    -5.37410     0.00000     0.00000    -0.00000
  in kB    -131.82555  -131.82555  -131.82555     0.00000     0.00000    -0.00000
  external pressure =     -131.83 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       65.32
      direct lattice vectors                 reciprocal lattice vectors
     4.027221203  0.000000000  0.000000000     0.248310175  0.000000000  0.000000000
     0.000000000  4.027221203  0.000000000     0.000000000  0.248310175  0.000000000
     0.000000000  0.000000000  4.027221203     0.000000000  0.000000000  0.248310175

  length of vectors
     4.027221203  4.027221203  4.027221203     0.248310175  0.248310175  0.248310175


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.171E+02 0.171E+02 0.171E+02   -.206E+02 -.206E+02 -.206E+02   0.432E+01 0.432E+01 0.432E+01   0.188E-05 0.188E-05 0.188E-05
   -.171E+02 -.171E+02 0.171E+02   0.206E+02 0.206E+02 -.206E+02   -.432E+01 -.432E+01 0.432E+01   -.188E-05 -.188E-05 0.188E-05
   -.171E+02 0.171E+02 -.171E+02   0.206E+02 -.206E+02 0.206E+02   -.432E+01 0.432E+01 -.432E+01   -.188E-05 0.188E-05 -.188E-05
   0.171E+02 -.171E+02 -.171E+02   -.206E+02 0.206E+02 0.206E+02   0.432E+01 -.432E+01 -.432E+01   0.188E-05 -.188E-05 -.188E-05
   0.201E+02 0.201E+02 0.201E+02   -.239E+02 -.239E+02 -.239E+02   0.329E+01 0.329E+01 0.329E+01   -.551E-06 -.551E-06 -.551E-06
   -.201E+02 -.201E+02 0.201E+02   0.239E+02 0.239E+02 -.239E+02   -.329E+01 -.329E+01 0.329E+01   0.551E-06 0.551E-06 -.551E-06
   -.201E+02 0.201E+02 -.201E+02   0.239E+02 -.239E+02 0.239E+02   -.329E+01 0.329E+01 -.329E+01   0.551E-06 -.551E-06 0.551E-06
   0.201E+02 -.201E+02 -.201E+02   -.239E+02 0.239E+02 0.239E+02   0.329E+01 -.329E+01 -.329E+01   -.551E-06 0.551E-06 0.551E-06
   0.160E+02 0.160E+02 0.160E+02   -.226E+02 -.226E+02 -.226E+02   0.572E+01 0.572E+01 0.572E+01   -.641E-05 -.641E-05 -.641E-05
   -.160E+02 -.160E+02 0.160E+02   0.226E+02 0.226E+02 -.226E+02   -.572E+01 -.572E+01 0.572E+01   0.641E-05 0.641E-05 -.641E-05
   -.160E+02 0.160E+02 -.160E+02   0.226E+02 -.226E+02 0.226E+02   -.572E+01 0.572E+01 -.572E+01   0.641E-05 -.641E-05 0.641E-05
   0.160E+02 -.160E+02 -.160E+02   -.226E+02 0.226E+02 0.226E+02   0.572E+01 -.572E+01 -.572E+01   -.641E-05 0.641E-05 0.641E-05
 -----------------------------------------------------------------------------------------------
   0.220E-05 0.219E-05 0.218E-05   0.355E-14 0.213E-13 -.213E-13   0.888E-15 -.888E-15 0.266E-14   -.872E-13 -.124E-12 -.658E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.30120      0.30120      0.30120         0.837284      0.837284      0.837284
      1.71241      3.72603      2.31481        -0.837284     -0.837284      0.837284
      3.72603      2.31481      1.71241        -0.837284      0.837284     -0.837284
      2.31481      1.71241      3.72603         0.837284     -0.837284     -0.837284
      3.69594      3.69594      3.69594        -0.424638     -0.424638     -0.424638
      2.34489      0.33128      1.68233         0.424638      0.424638     -0.424638
      0.33128      1.68233      2.34489         0.424638     -0.424638      0.424638
      1.68233      2.34489      0.33128        -0.424638      0.424638      0.424638
      2.46397      2.46397      2.46397        -0.915688     -0.915688     -0.915688
      3.57686      1.56325      0.45036         0.915688      0.915688     -0.915688
      1.56325      0.45036      3.57686         0.915688     -0.915688      0.915688
      0.45036      3.57686      1.56325        -0.915688      0.915688      0.915688
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.54734381 eV

  energy  without entropy=      -84.54734381  energy(sigma->0) =      -84.54734381
  enthalpy is  TOTEN    =       -84.54730304 eV   P V=        0.00004077



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


    POTLOK:  cpu time    0.0153: real time    0.0153


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


     LOOP+:  cpu time    0.8998: real time    0.9237
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    34026. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        166. kBytes
   fftplans  :       1345. kBytes
   grid      :       2409. kBytes
   one-center:          6. kBytes
   wavefun   :        100. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        1.378
                            User time (sec):        1.246
                          System time (sec):        0.132
                         Elapsed time (sec):        1.611
  
                   Maximum memory used (kb):       88152.
                   Average memory used (kb):           0.
  
                          Minor page faults:         9954
                          Major page faults:            0
                 Voluntary context switches:         1972
