 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       =     6.0000000000
 C/A-ratio  =     0.7075737302
  
  Lattice vectors:
  
 A1 = (   6.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   6.0000000000,   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:    3    3    4
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000    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
  0.333333  0.000000  0.000000      4.000000
  0.333333  0.333333  0.000000      4.000000
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      8.000000
  0.333333  0.333333  0.250000      8.000000
  0.000000  0.000000  0.500000      1.000000
  0.333333  0.000000  0.500000      4.000000
  0.333333  0.333333  0.500000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.055556  0.000000  0.000000      4.000000
  0.055556  0.055556  0.000000      4.000000
  0.000000  0.000000  0.058887      2.000000
  0.055556  0.000000  0.058887      8.000000
  0.055556  0.055556  0.058887      8.000000
  0.000000  0.000000  0.117773      1.000000
  0.055556  0.000000  0.117773      4.000000
  0.055556  0.055556  0.117773      4.000000
 


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




 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 = 125440
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10298
   dimension x,y,z NGX =    56 NGY =   56 NGZ =   40
   dimension x,y,z NGXF=   112 NGYF=  112 NGZF=   80
   support grid    NGXF=   112 NGYF=  112 NGZF=   80
   ions per type =               1   1   1
   NGX,Y,Z   is equivalent  to a cutoff of  15.52, 15.52, 15.66 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  31.03, 31.03, 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.  13.84 13.84  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=  -0.823E-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 =      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.               =      50.95       343.80
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.659680  1.246614  5.920944  0.435177
  Thomas-Fermi vector in A             =   1.731890
 
 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 :      152.84
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  6.000000000  0.000000000     0.000000000  0.166666667  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
     6.000000000  6.000000000  4.245442381     0.166666667  0.166666667  0.235546713


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.028
   0.05555556  0.00000000  0.00000000       0.111
   0.05555556  0.05555556  0.00000000       0.111
   0.00000000  0.00000000  0.05888668       0.056
   0.05555556  0.00000000  0.05888668       0.222
   0.05555556  0.05555556  0.05888668       0.222
   0.00000000  0.00000000  0.11777336       0.028
   0.05555556  0.00000000  0.11777336       0.111
   0.05555556  0.05555556  0.11777336       0.111
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.028
   0.33333333  0.00000000  0.00000000       0.111
   0.33333333  0.33333333  0.00000000       0.111
   0.00000000  0.00000000  0.25000000       0.056
   0.33333333  0.00000000  0.25000000       0.222
   0.33333333  0.33333333  0.25000000       0.222
   0.00000000  0.00000000  0.50000000       0.028
   0.33333333  0.00000000  0.50000000       0.111
   0.33333333  0.33333333  0.50000000       0.111
 
 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:    7819
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:    7844
 k-point  3 :   0.3333 0.3333 0.0000  plane waves:    7866
 k-point  4 :   0.0000 0.0000 0.2500  plane waves:    7884
 k-point  5 :   0.3333 0.0000 0.2500  plane waves:    7869
 k-point  6 :   0.3333 0.3333 0.2500  plane waves:    7843
 k-point  7 :   0.0000 0.0000 0.5000  plane waves:    7860
 k-point  8 :   0.3333 0.0000 0.5000  plane waves:    7856
 k-point  9 :   0.3333 0.3333 0.5000  plane waves:    7836

 maximum and minimum number of plane-waves per node :      1002      959

 maximum number of plane-waves:      7884
 maximum index in each direction: 
   IXMAX=   13   IYMAX=   13   IZMAX=    9
   IXMIN=  -14   IYMIN=  -14   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    39806. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1744. kBytes
   fftplans  :       2625. kBytes
   grid      :       4722. kBytes
   one-center:          3. kBytes
   wavefun   :        712. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 27   NGY = 27   NGZ = 19
  (NGX  =112   NGY  =112   NGZ  = 80)
  gives a total of  13851 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          557 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.332
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 2

    FEWALD:  cpu time    0.0014: real time    0.0015


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


    POTLOK:  cpu time    0.0325: real time    0.0350
    SETDIJ:  cpu time    0.0006: real time    0.0007
     EDDAV:  cpu time    0.0596: real time    0.0624
       DOS:  cpu time    0.0004: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0931: real time    0.0986

 eigenvalue-minimisations  :   180
 total energy-change (2. order) : 0.5564337E+02  (-0.4080456E+03)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.91306133
  Ewald energy   TEWEN  =        -2.64929422
  -Hartree energ DENC   =      -324.07236300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64739243
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00049934
  eigenvalues    EBANDS =       -76.61396913
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        55.64336852 eV

  energy without entropy =       55.64386786  energy(sigma->0) =       55.64361819


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




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


     EDDAV:  cpu time    0.0641: real time    0.0643
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0642: real time    0.0644

 eigenvalue-minimisations  :   270
 total energy-change (2. order) :-0.7042555E+02  (-0.6629765E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.91306133
  Ewald energy   TEWEN  =        -2.64929422
  -Hartree energ DENC   =      -324.07236300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64739243
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.04001380
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.78217680 eV

  energy without entropy =      -14.78217680  energy(sigma->0) =      -14.78217680


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




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


     EDDAV:  cpu time    0.0597: real time    0.0600
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0598: real time    0.0601

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.7152942E+01  (-0.7142499E+01)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.91306133
  Ewald energy   TEWEN  =        -2.64929422
  -Hartree energ DENC   =      -324.07236300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64739243
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -154.19295582
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.93511883 eV

  energy without entropy =      -21.93511883  energy(sigma->0) =      -21.93511883


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




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


     EDDAV:  cpu time    0.0536: real time    0.0539
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0537: real time    0.0540

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.6773767E-01  (-0.6770828E-01)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.91306133
  Ewald energy   TEWEN  =        -2.64929422
  -Hartree energ DENC   =      -324.07236300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64739243
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -154.26069349
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.00285650 eV

  energy without entropy =      -22.00285650  energy(sigma->0) =      -22.00285650


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




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


     EDDAV:  cpu time    0.0656: real time    0.0659
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0150: real time    0.0153
    MIXING:  cpu time    0.0020: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.0828: real time    0.0840

 eigenvalue-minimisations  :   274
 total energy-change (2. order) :-0.8529486E-03  (-0.8529159E-03)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3540214 magnetization 

 Broyden mixing:
  rms(total) = 0.84958E+00    rms(broyden)= 0.84957E+00
  rms(prec ) = 0.13838E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.91306133
  Ewald energy   TEWEN  =        -2.64929422
  -Hartree energ DENC   =      -324.07236300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64739243
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -154.26154644
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.00370945 eV

  energy without entropy =      -22.00370945  energy(sigma->0) =      -22.00370945


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




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


    POTLOK:  cpu time    0.0280: real time    0.0283
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.0627: real time    0.0629
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0141: real time    0.0141
    MIXING:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.1083: real time    0.1091

 eigenvalue-minimisations  :   268
 total energy-change (2. order) : 0.1627359E+01  (-0.4656844E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3019213 magnetization 

 Broyden mixing:
  rms(total) = 0.46637E+00    rms(broyden)= 0.46637E+00
  rms(prec ) = 0.68054E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2637
  1.2637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.91306133
  Ewald energy   TEWEN  =        -2.64929422
  -Hartree energ DENC   =      -342.66350049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.70668401
  PAW double counting   =       504.80418511     -506.78206558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -134.89372896
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.37635068 eV

  energy without entropy =      -20.37635068  energy(sigma->0) =      -20.37635068


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




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


    POTLOK:  cpu time    0.0282: real time    0.0285
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.0621: real time    0.0623
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0140: real time    0.0141
    MIXING:  cpu time    0.0017: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    0.1075: real time    0.1081

 eigenvalue-minimisations  :   270
 total energy-change (2. order) : 0.3131795E+00  (-0.1396240E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3077963 magnetization 

 Broyden mixing:
  rms(total) = 0.24044E+00    rms(broyden)= 0.24044E+00
  rms(prec ) = 0.34093E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3814
  0.7679  1.9948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.91306133
  Ewald energy   TEWEN  =        -2.64929422
  -Hartree energ DENC   =      -350.24858981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.14858603
  PAW double counting   =       678.23086800     -680.28603343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -127.36007726
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.06317122 eV

  energy without entropy =      -20.06317122  energy(sigma->0) =      -20.06317122


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




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


    POTLOK:  cpu time    0.0296: real time    0.0299
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.0661: real time    0.0663
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0141: real time    0.0142
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    0.1122: real time    0.1128

 eigenvalue-minimisations  :   284
 total energy-change (2. order) : 0.6860262E-01  (-0.3019821E-01)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951754 magnetization 

 Broyden mixing:
  rms(total) = 0.95380E-01    rms(broyden)= 0.95380E-01
  rms(prec ) = 0.12562E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5211
  2.1883  1.6701  0.7047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.91306133
  Ewald energy   TEWEN  =        -2.64929422
  -Hartree energ DENC   =      -355.76083886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.48599930
  PAW double counting   =       825.70095677     -827.80070827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.07205278
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99456860 eV

  energy without entropy =      -19.99456860  energy(sigma->0) =      -19.99456860


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




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


    POTLOK:  cpu time    0.0283: real time    0.0286
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.0546: real time    0.0547
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0142: real time    0.0142
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    0.0999: real time    0.1004

 eigenvalue-minimisations  :   222
 total energy-change (2. order) : 0.5519711E-02  (-0.2340164E-02)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2949945 magnetization 

 Broyden mixing:
  rms(total) = 0.14230E-01    rms(broyden)= 0.14229E-01
  rms(prec ) = 0.31319E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3980
  2.3144  1.6232  0.7237  0.9308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.91306133
  Ewald energy   TEWEN  =        -2.64929422
  -Hartree energ DENC   =      -356.33578771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.52936437
  PAW double counting   =       904.90873743     -906.99145371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -121.55198451
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98904888 eV

  energy without entropy =      -19.98904888  energy(sigma->0) =      -19.98904888


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




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


    POTLOK:  cpu time    0.0280: real time    0.0282
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.0511: real time    0.0512
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0141: real time    0.0142
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    0.0966: real time    0.0970

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.4512360E-03  (-0.1658306E-03)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2953052 magnetization 

 Broyden mixing:
  rms(total) = 0.81017E-02    rms(broyden)= 0.81016E-02
  rms(prec ) = 0.19492E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5522
  0.7134  0.9713  2.2268  2.2268  1.6228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.91306133
  Ewald energy   TEWEN  =        -2.64929422
  -Hartree energ DENC   =      -356.74992142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.54997999
  PAW double counting   =       911.15105298     -913.23397933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -121.15870759
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98950012 eV

  energy without entropy =      -19.98950012  energy(sigma->0) =      -19.98950012


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




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


    POTLOK:  cpu time    0.0281: real time    0.0284
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.0503: real time    0.0504
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0141: real time    0.0141
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    0.0954: real time    0.0958

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.1507604E-02  (-0.1014590E-03)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951602 magnetization 

 Broyden mixing:
  rms(total) = 0.40158E-02    rms(broyden)= 0.40157E-02
  rms(prec ) = 0.76720E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5940
  2.9433  2.3285  0.7130  1.4803  1.0496  1.0496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.91306133
  Ewald energy   TEWEN  =        -2.64929422
  -Hartree energ DENC   =      -357.32676389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57255648
  PAW double counting   =       905.51109590     -907.59342523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -120.60654623
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99100772 eV

  energy without entropy =      -19.99100772  energy(sigma->0) =      -19.99100772


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




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


    POTLOK:  cpu time    0.0283: real time    0.0286
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0506: real time    0.0507
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0141: real time    0.0142
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    0.0960: real time    0.0965

 eigenvalue-minimisations  :   196
 total energy-change (2. order) :-0.2613839E-03  (-0.1393470E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951921 magnetization 

 Broyden mixing:
  rms(total) = 0.22494E-02    rms(broyden)= 0.22494E-02
  rms(prec ) = 0.36989E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7622
  3.4416  2.3165  2.3165  1.4798  0.7138  0.9460  1.1214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.91306133
  Ewald energy   TEWEN  =        -2.64929422
  -Hartree energ DENC   =      -357.35553206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57306430
  PAW double counting   =       906.69263104     -908.77342500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -120.58008264
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99126911 eV

  energy without entropy =      -19.99126911  energy(sigma->0) =      -19.99126911


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




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


    POTLOK:  cpu time    0.0281: real time    0.0284
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0503: real time    0.0505
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0140: real time    0.0141
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    0.0956: real time    0.0960

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.2311748E-03  (-0.5868480E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951009 magnetization 

 Broyden mixing:
  rms(total) = 0.71537E-03    rms(broyden)= 0.71535E-03
  rms(prec ) = 0.11427E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7215
  3.7874  2.5171  2.1592  1.5161  0.7140  0.9391  1.0696  1.0696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.91306133
  Ewald energy   TEWEN  =        -2.64929422
  -Hartree energ DENC   =      -357.41989804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57502861
  PAW double counting   =       905.37888580     -907.45980162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -120.51779028
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99150028 eV

  energy without entropy =      -19.99150028  energy(sigma->0) =      -19.99150028


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




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


    POTLOK:  cpu time    0.0280: real time    0.0283
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0496: real time    0.0497
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0141: real time    0.0141
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    0.0948: real time    0.0952

 eigenvalue-minimisations  :   196
 total energy-change (2. order) :-0.1525277E-04  (-0.4371528E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951152 magnetization 

 Broyden mixing:
  rms(total) = 0.43738E-03    rms(broyden)= 0.43738E-03
  rms(prec ) = 0.64249E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8780
  4.1005  2.7858  2.4556  2.2580  1.4223  0.7139  1.1709  0.9975  0.9975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.91306133
  Ewald energy   TEWEN  =        -2.64929422
  -Hartree energ DENC   =      -357.41596394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57441958
  PAW double counting   =       904.95125429     -907.03220851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -120.52109219
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99151554 eV

  energy without entropy =      -19.99151554  energy(sigma->0) =      -19.99151554


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




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


    POTLOK:  cpu time    0.0284: real time    0.0287
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.0495: real time    0.0497
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0141: real time    0.0141
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    0.0950: real time    0.0955

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.1123337E-04  (-0.3742344E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951277 magnetization 

 Broyden mixing:
  rms(total) = 0.15876E-03    rms(broyden)= 0.15876E-03
  rms(prec ) = 0.23773E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8264
  4.4636  2.9570  2.4293  2.1334  1.4479  0.7139  1.0921  1.0921  0.9675  0.9675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.91306133
  Ewald energy   TEWEN  =        -2.64929422
  -Hartree energ DENC   =      -357.42331040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57452098
  PAW double counting   =       905.17731661     -907.25840579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -120.51372342
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99152677 eV

  energy without entropy =      -19.99152677  energy(sigma->0) =      -19.99152677


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




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


    POTLOK:  cpu time    0.0320: real time    0.0323
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.0622: real time    0.0624
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0158: real time    0.0158
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.1137: real time    0.1144

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.3498067E-06  (-0.1743977E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951216 magnetization 

 Broyden mixing:
  rms(total) = 0.85461E-04    rms(broyden)= 0.85461E-04
  rms(prec ) = 0.11262E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8684
  4.5600  2.5842  2.5842  2.4864  1.9086  1.3758  1.3758  0.7139  0.9564  1.0037
  1.0037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.91306133
  Ewald energy   TEWEN  =        -2.64929422
  -Hartree energ DENC   =      -357.42289621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57450392
  PAW double counting   =       905.19093765     -907.27201310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -120.51413462
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99152712 eV

  energy without entropy =      -19.99152712  energy(sigma->0) =      -19.99152712


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




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


    POTLOK:  cpu time    0.0294: real time    0.0296
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.0508: real time    0.0509
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0141: real time    0.0141
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.0975: real time    0.0979

 eigenvalue-minimisations  :   196
 total energy-change (2. order) :-0.1858346E-06  (-0.6260358E-08)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951201 magnetization 

 Broyden mixing:
  rms(total) = 0.13507E-04    rms(broyden)= 0.13507E-04
  rms(prec ) = 0.20781E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8779
  4.6223  3.3525  2.4168  2.4168  2.1653  1.4463  0.7139  1.2239  1.2239  0.9954
  0.9954  0.9625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.91306133
  Ewald energy   TEWEN  =        -2.64929422
  -Hartree energ DENC   =      -357.42266441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57451750
  PAW double counting   =       905.20915496     -907.29019735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -120.51441324
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99152731 eV

  energy without entropy =      -19.99152731  energy(sigma->0) =      -19.99152731


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




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


    POTLOK:  cpu time    0.0297: real time    0.0299
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.0561: real time    0.0563
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0863: real time    0.0868

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.7479798E-08  (-0.4192937E-09)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951201 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.91306133
  Ewald energy   TEWEN  =        -2.64929422
  -Hartree energ DENC   =      -357.42231838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57449923
  PAW double counting   =       905.21386643     -907.29490689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -120.51474294
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99152731 eV

  energy without entropy =      -19.99152731  energy(sigma->0) =      -19.99152731


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




 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 -59.3214       2 -43.1271       3 -72.9687
 
 
 
 E-fermi :  -7.8581     XC(G=0):  -3.1548     alpha+bet : -1.4049


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0812      2.00000
      2     -13.2720      2.00000
      3      -9.1118      2.00000
      4      -8.1073      2.00000
      5      -8.1073      2.00000
      6       0.0046      0.00000
      7       0.5569      0.00000
      8       0.5569      0.00000
      9       3.0828      0.00000
     10       3.9114      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0810      2.00000
      2     -13.2712      2.00000
      3      -9.1105      2.00000
      4      -8.1229      2.00000
      5      -8.1060      2.00000
      6       0.2867      0.00000
      7       0.5634      0.00000
      8       0.7142      0.00000
      9       1.8669      0.00000
     10       4.1159      0.00000

 k-point     3 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -22.0809      2.00000
      2     -13.2705      2.00000
      3      -9.1092      2.00000
      4      -8.1214      2.00000
      5      -8.1210      2.00000
      6       0.4071      0.00000
      7       0.4828      0.00000
      8       1.0861      0.00000
      9       2.0798      0.00000
     10       2.5539      0.00000

 k-point     4 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0542      2.00000
      2     -13.6251      2.00000
      3      -8.5033      2.00000
      4      -8.0357      2.00000
      5      -8.0357      2.00000
      6      -0.0066      0.00000
      7      -0.0066      0.00000
      8       0.4778      0.00000
      9       3.5975      0.00000
     10       3.6722      0.00000

 k-point     5 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0541      2.00000
      2     -13.6243      2.00000
      3      -8.5018      2.00000
      4      -8.0489      2.00000
      5      -8.0346      2.00000
      6      -0.1817      0.00000
      7       0.0054      0.00000
      8       1.0862      0.00000
      9       2.4428      0.00000
     10       3.9368      0.00000

 k-point     6 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0540      2.00000
      2     -13.6236      2.00000
      3      -8.5004      2.00000
      4      -8.0476      2.00000
      5      -8.0474      2.00000
      6      -0.1501      0.00000
      7      -0.1187      0.00000
      8       1.5995      0.00000
      9       2.7611      0.00000
     10       2.9866      0.00000

 k-point     7 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.0267      2.00000
      2     -13.9206      2.00000
      3      -7.9606      2.00000
      4      -7.9606      2.00000
      5      -7.9225      2.00000
      6      -0.4682      0.00000
      7      -0.4682      0.00000
      8       1.5726      0.00000
      9       2.0930      0.00000
     10       4.1969      0.00000

 k-point     8 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.0266      2.00000
      2     -13.9199      2.00000
      3      -7.9712      2.00000
      4      -7.9598      2.00000
      5      -7.9209      2.00000
      6      -0.6181      0.00000
      7      -0.4551      0.00000
      8       2.0290      0.00000
      9       2.7192      0.00000
     10       3.4713      0.00000

 k-point     9 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -22.0265      2.00000
      2     -13.9192      2.00000
      3      -7.9703      2.00000
      4      -7.9700      2.00000
      5      -7.9193      2.00000
      6      -0.5973      0.00000
      7      -0.5834      0.00000
      8       2.4590      0.00000
      9       3.2699      0.00000
     10       3.7038      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
 10.294  13.691   0.000  -0.004  -0.000  -0.000   0.018   0.000
 13.691  18.208   0.000  -0.006  -0.000  -0.000   0.024   0.000
  0.000   0.000  -4.396   0.000   0.000   8.598  -0.000  -0.000
 -0.004  -0.006   0.000  -4.427   0.000  -0.000   8.645  -0.000
 -0.000  -0.000   0.000   0.000  -4.396  -0.000  -0.000   8.598
 -0.000  -0.000   8.598  -0.000  -0.000 -18.956   0.000   0.000
  0.018   0.024  -0.000   8.645  -0.000   0.000 -19.024   0.000
  0.000   0.000  -0.000  -0.000   8.598   0.000   0.000 -18.956
 total augmentation occupancy for first ion, spin component:           1
  8.617  -3.858   0.000  -1.183   0.000   0.000  -0.223   0.000
 -3.858   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
 -0.223   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    0.0142: real time    0.0142
    FORLOC:  cpu time    0.0029: real time    0.0029
    FORNL :  cpu time    0.0030: real time    0.0031
    STRESS:  cpu time    0.0414: real time    0.0418
    FORCOR:  cpu time    0.0303: real time    0.0303
    FORHAR:  cpu time    0.0084: real time    0.0085
    MIXING:  cpu time    0.0020: real time    0.0020
    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)   -0.05532

 E6    (eV) :    -0.0412
 E8    (eV) :    -0.0142
 % E8        : 25.58
    FORVDW:  cpu time    0.0180: real time    0.0199

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     2.91306     2.91306     2.91306
  Ewald    -169.39421  -169.39421   336.13906     0.00000    -0.00000     0.00000
  Hartree    34.47372    34.47372   288.47522    -0.00000    -0.00000    -0.00000
  E(xc)     -39.13238   -39.13238   -37.60203     0.00000     0.00000    -0.00000
  Local       9.66001     9.66001  -715.18673     0.00000     0.00000     0.00000
  n-local   -13.90446   -13.93377   -19.33230     0.00045     0.00031     0.00057
  augment     0.58120     0.58120     0.52830    -0.00000     0.00000     0.00000
  Kinetic   174.70415   174.87854   144.25594    -0.00244    -0.00443    -0.00916
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.02117    -0.02117    -0.07500    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04755    -0.04755     0.11552     0.00000     0.00000     0.00000
  in kB      -0.49842    -0.49842     1.21096     0.00000     0.00000     0.00000
  external pressure =        0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      152.84
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  6.000000000  0.000000000     0.000000000  0.166666667  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
     6.000000000  6.000000000  4.245442381     0.166666667  0.166666667  0.235546713


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.426E-14 0.979E-13 -.140E+03   -.811E-17 0.809E-17 0.146E+03   0.000E+00 -.271E-19 -.660E+01   -.446E-14 -.123E-13 0.102E-03
   -.613E-15 0.133E-14 -.339E+02   -.400E-17 -.386E-17 0.401E+02   -.127E-20 -.169E-20 -.607E+01   -.946E-15 -.213E-14 0.452E-04
   0.934E-15 -.563E-13 0.149E+03   0.107E-16 0.703E-16 -.186E+03   0.678E-19 -.407E-19 0.375E+02   -.805E-14 -.225E-13 -.405E-03
 -----------------------------------------------------------------------------------------------
   -.394E-14 0.430E-13 -.248E+02   -.139E-17 0.746E-16 0.000E+00   0.665E-19 -.695E-19 0.248E+02   -.135E-13 -.369E-13 -.258E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000     -0.164305
      0.00000      0.00000      1.08922        -0.000000      0.000000      0.175507
      0.00000      0.00000      3.08591         0.000000     -0.000000     -0.011202
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000168


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.04685078 eV

  energy  without entropy=      -20.04685078  energy(sigma->0) =      -20.04685078
  enthalpy is  TOTEN    =       -20.04675539 eV   P V=        0.00009539



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


    POTLOK:  cpu time    0.0300: real time    0.0301


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


     LOOP+:  cpu time    1.8079: real time    1.8318
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    39806. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1744. kBytes
   fftplans  :       2625. kBytes
   grid      :       4722. kBytes
   one-center:          3. kBytes
   wavefun   :        712. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        2.423
                            User time (sec):        2.274
                          System time (sec):        0.150
                         Elapsed time (sec):        2.482
  
                   Maximum memory used (kb):       66656.
                   Average memory used (kb):           0.
  
                          Minor page faults:        16305
                          Major page faults:            0
                 Voluntary context switches:         1597
