 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  13:10:37
 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       =     4.0000000000
 C/A-ratio  =     1.0613605953
  
  Lattice vectors:
  
 A1 = (   4.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0000000000,   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:    4    4    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     18 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      4.000000
  0.500000  0.000000  0.000000      2.000000
  0.250000  0.250000  0.000000      4.000000
  0.500000  0.250000  0.000000      4.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.250000      2.000000
  0.250000  0.000000  0.250000      8.000000
  0.500000  0.000000  0.250000      4.000000
  0.250000  0.250000  0.250000      8.000000
  0.500000  0.250000  0.250000      8.000000
  0.500000  0.500000  0.250000      2.000000
  0.000000  0.000000  0.500000      1.000000
  0.250000  0.000000  0.500000      4.000000
  0.500000  0.000000  0.500000      2.000000
  0.250000  0.250000  0.500000      4.000000
  0.500000  0.250000  0.500000      4.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.062500  0.000000  0.000000      4.000000
  0.125000  0.000000  0.000000      2.000000
  0.062500  0.062500  0.000000      4.000000
  0.125000  0.062500  0.000000      4.000000
  0.125000  0.125000  0.000000      1.000000
  0.000000  0.000000  0.058887      2.000000
  0.062500  0.000000  0.058887      8.000000
  0.125000  0.000000  0.058887      4.000000
  0.062500  0.062500  0.058887      8.000000
  0.125000  0.062500  0.058887      8.000000
  0.125000  0.125000  0.058887      2.000000
  0.000000  0.000000  0.117773      1.000000
  0.062500  0.000000  0.117773      4.000000
  0.125000  0.000000  0.117773      2.000000
  0.062500  0.062500  0.117773      4.000000
  0.125000  0.062500  0.117773      4.000000
  0.125000  0.125000  0.117773      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     18   k-points in BZ     NKDIM =     18   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 =  64000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11792
   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 =               1   1   1
   NGX,Y,Z   is equivalent  to a cutoff of  16.62, 16.62, 15.66 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.25, 33.25, 31.33 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  c1 h1 n1                                

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

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.   9.22  9.22  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=  -0.366E-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.               =      22.64       152.80
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.864425  1.633526 10.166683  0.747230
  Thomas-Fermi vector in A             =   1.982520
 
 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 :       67.93
      direct lattice vectors                 reciprocal lattice vectors
     4.000000000  0.000000000  0.000000000     0.250000000  0.000000000  0.000000000
     0.000000000  4.000000000  0.000000000     0.000000000  0.250000000  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
     4.000000000  4.000000000  4.245442381     0.250000000  0.250000000  0.235546713


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.016
   0.06250000  0.00000000  0.00000000       0.062
   0.12500000  0.00000000  0.00000000       0.031
   0.06250000  0.06250000  0.00000000       0.062
   0.12500000  0.06250000  0.00000000       0.062
   0.12500000  0.12500000  0.00000000       0.016
   0.00000000  0.00000000  0.05888668       0.031
   0.06250000  0.00000000  0.05888668       0.125
   0.12500000  0.00000000  0.05888668       0.062
   0.06250000  0.06250000  0.05888668       0.125
   0.12500000  0.06250000  0.05888668       0.125
   0.12500000  0.12500000  0.05888668       0.031
   0.00000000  0.00000000  0.11777336       0.016
   0.06250000  0.00000000  0.11777336       0.062
   0.12500000  0.00000000  0.11777336       0.031
   0.06250000  0.06250000  0.11777336       0.062
   0.12500000  0.06250000  0.11777336       0.062
   0.12500000  0.12500000  0.11777336       0.016
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.016
   0.25000000  0.00000000  0.00000000       0.062
   0.50000000  0.00000000  0.00000000       0.031
   0.25000000  0.25000000  0.00000000       0.062
   0.50000000  0.25000000  0.00000000       0.062
   0.50000000  0.50000000  0.00000000       0.016
   0.00000000  0.00000000  0.25000000       0.031
   0.25000000  0.00000000  0.25000000       0.125
   0.50000000  0.00000000  0.25000000       0.062
   0.25000000  0.25000000  0.25000000       0.125
   0.50000000  0.25000000  0.25000000       0.125
   0.50000000  0.50000000  0.25000000       0.031
   0.00000000  0.00000000  0.50000000       0.016
   0.25000000  0.00000000  0.50000000       0.062
   0.50000000  0.00000000  0.50000000       0.031
   0.25000000  0.25000000  0.50000000       0.062
   0.50000000  0.25000000  0.50000000       0.062
   0.50000000  0.50000000  0.50000000       0.016
 
 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:    3511
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:    3486
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:    3498
 k-point  4 :   0.2500 0.2500 0.0000  plane waves:    3487
 k-point  5 :   0.5000 0.2500 0.0000  plane waves:    3498
 k-point  6 :   0.5000 0.5000 0.0000  plane waves:    3476
 k-point  7 :   0.0000 0.0000 0.2500  plane waves:    3484
 k-point  8 :   0.2500 0.0000 0.2500  plane waves:    3496
 k-point  9 :   0.5000 0.0000 0.2500  plane waves:    3496
 k-point 10 :   0.2500 0.2500 0.2500  plane waves:    3489
 k-point 11 :   0.5000 0.2500 0.2500  plane waves:    3488
 k-point 12 :   0.5000 0.5000 0.2500  plane waves:    3500
 k-point 13 :   0.0000 0.0000 0.5000  plane waves:    3476
 k-point 14 :   0.2500 0.0000 0.5000  plane waves:    3478
 k-point 15 :   0.5000 0.0000 0.5000  plane waves:    3496
 k-point 16 :   0.2500 0.2500 0.5000  plane waves:    3494
 k-point 17 :   0.5000 0.2500 0.5000  plane waves:    3504
 k-point 18 :   0.5000 0.5000 0.5000  plane waves:    3488

 maximum and minimum number of plane-waves per node :       455      418

 maximum number of plane-waves:      3511
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    9   IZMAX=    9
   IXMIN=   -9   IYMIN=   -9   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    36023. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1597. kBytes
   fftplans  :       1346. kBytes
   grid      :       2409. kBytes
   one-center:          3. kBytes
   wavefun   :        668. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 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      10.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          597 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.434
 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    0.0156: real time    0.0183
    SETDIJ:  cpu time    0.0004: real time    0.0006
     EDDAV:  cpu time    0.0598: real time    0.0620
       DOS:  cpu time    0.0005: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.0763: real time    0.0816

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.4754202E+02  (-0.5437416E+03)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.55438799
  Ewald energy   TEWEN  =      -139.18579230
  -Hartree energ DENC   =      -209.00147559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.67709014
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00022532
  eigenvalues    EBANDS =       -66.92100601
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        47.54201938 eV

  energy without entropy =       47.54224469  energy(sigma->0) =       47.54213204


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




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


     EDDAV:  cpu time    0.0573: real time    0.0575
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0575: real time    0.0576

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.6366777E+02  (-0.6060668E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.55438799
  Ewald energy   TEWEN  =      -139.18579230
  -Hartree energ DENC   =      -209.00147559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.67709014
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.58900366
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.12575296 eV

  energy without entropy =      -16.12575296  energy(sigma->0) =      -16.12575296


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




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


     EDDAV:  cpu time    0.0592: real time    0.0595
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0593: real time    0.0596

 eigenvalue-minimisations  :   486
 total energy-change (2. order) :-0.5816973E+01  (-0.5800481E+01)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.55438799
  Ewald energy   TEWEN  =      -139.18579230
  -Hartree energ DENC   =      -209.00147559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.67709014
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -136.40597648
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.94272578 eV

  energy without entropy =      -21.94272578  energy(sigma->0) =      -21.94272578


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




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


     EDDAV:  cpu time    0.0527: real time    0.0530
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0528: real time    0.0531

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.4410077E-01  (-0.4408909E-01)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.55438799
  Ewald energy   TEWEN  =      -139.18579230
  -Hartree energ DENC   =      -209.00147559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.67709014
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -136.45007725
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.98682655 eV

  energy without entropy =      -21.98682655  energy(sigma->0) =      -21.98682655


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




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


     EDDAV:  cpu time    0.0581: real time    0.0584
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0093: real time    0.0095
    MIXING:  cpu time    0.0013: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.0688: real time    0.0694

 eigenvalue-minimisations  :   458
 total energy-change (2. order) :-0.3264183E-03  (-0.3264137E-03)
 number of electron      10.0000002 magnetization 
 augmentation part        0.3536055 magnetization 

 Broyden mixing:
  rms(total) = 0.84890E+00    rms(broyden)= 0.84889E+00
  rms(prec ) = 0.17601E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.55438799
  Ewald energy   TEWEN  =      -139.18579230
  -Hartree energ DENC   =      -209.00147559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.67709014
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -136.45040367
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.98715297 eV

  energy without entropy =      -21.98715297  energy(sigma->0) =      -21.98715297


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




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


    POTLOK:  cpu time    0.0135: real time    0.0137
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0649: real time    0.0650
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0083: real time    0.0083
    MIXING:  cpu time    0.0014: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.0894: real time    0.0899

 eigenvalue-minimisations  :   526
 total energy-change (2. order) : 0.1632745E+01  (-0.4555701E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3010458 magnetization 

 Broyden mixing:
  rms(total) = 0.46566E+00    rms(broyden)= 0.46566E+00
  rms(prec ) = 0.83459E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2555
  1.2555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.55438799
  Ewald energy   TEWEN  =      -139.18579230
  -Hartree energ DENC   =      -226.80896999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.76238770
  PAW double counting   =       504.69787509     -506.67520338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -117.88740124
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.35440800 eV

  energy without entropy =      -20.35440800  energy(sigma->0) =      -20.35440800


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




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


    POTLOK:  cpu time    0.0134: real time    0.0137
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0537: real time    0.0538
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0085: real time    0.0085
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.0780: real time    0.0784

 eigenvalue-minimisations  :   428
 total energy-change (2. order) : 0.3009658E+00  (-0.1294149E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3073865 magnetization 

 Broyden mixing:
  rms(total) = 0.24284E+00    rms(broyden)= 0.24284E+00
  rms(prec ) = 0.41707E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3770
  0.7602  1.9938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.55438799
  Ewald energy   TEWEN  =      -139.18579230
  -Hartree energ DENC   =      -233.46134261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.18664829
  PAW double counting   =       672.97990412     -675.03193450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.28362129
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.05344217 eV

  energy without entropy =      -20.05344217  energy(sigma->0) =      -20.05344217


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




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


    POTLOK:  cpu time    0.0137: real time    0.0139
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.0597: real time    0.0599
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0085: real time    0.0085
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.0840: real time    0.0845

 eigenvalue-minimisations  :   502
 total energy-change (2. order) : 0.6270848E-01  (-0.2750370E-01)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2948878 magnetization 

 Broyden mixing:
  rms(total) = 0.99695E-01    rms(broyden)= 0.99695E-01
  rms(prec ) = 0.14629E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5262
  2.2166  1.6660  0.6960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.55438799
  Ewald energy   TEWEN  =      -139.18579230
  -Hartree energ DENC   =      -238.31101156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.51319673
  PAW double counting   =       817.25417033     -819.35054160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -106.65345141
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99073369 eV

  energy without entropy =      -19.99073369  energy(sigma->0) =      -19.99073369


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




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


    POTLOK:  cpu time    0.0136: real time    0.0138
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0498: real time    0.0500
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0085: real time    0.0085
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.0741: real time    0.0745

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.2778245E-02  (-0.1580104E-02)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951066 magnetization 

 Broyden mixing:
  rms(total) = 0.11975E-01    rms(broyden)= 0.11975E-01
  rms(prec ) = 0.29896E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4005
  2.3428  1.5782  0.7043  0.9768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.55438799
  Ewald energy   TEWEN  =      -139.18579230
  -Hartree energ DENC   =      -238.44695596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.55023874
  PAW double counting   =       902.97649342     -905.05753550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -106.56709998
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98795544 eV

  energy without entropy =      -19.98795544  energy(sigma->0) =      -19.98795544


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




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


    POTLOK:  cpu time    0.0134: real time    0.0137
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.0553: real time    0.0555
       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    0.0794: real time    0.0798

 eigenvalue-minimisations  :   410
 total energy-change (2. order) :-0.1747681E-03  (-0.1102450E-03)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2950914 magnetization 

 Broyden mixing:
  rms(total) = 0.70792E-02    rms(broyden)= 0.70792E-02
  rms(prec ) = 0.17273E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5717
  0.6975  0.9971  2.2907  2.2907  1.5824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.55438799
  Ewald energy   TEWEN  =      -139.18579230
  -Hartree energ DENC   =      -238.73063780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57000192
  PAW double counting   =       909.57581669     -911.65789085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -106.30232400
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98813021 eV

  energy without entropy =      -19.98813021  energy(sigma->0) =      -19.98813021


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




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


    POTLOK:  cpu time    0.0136: real time    0.0139
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.0490: real time    0.0491
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0084: real time    0.0084
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.0731: real time    0.0735

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.1472466E-03  (-0.4867265E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2950590 magnetization 

 Broyden mixing:
  rms(total) = 0.24569E-02    rms(broyden)= 0.24569E-02
  rms(prec ) = 0.53045E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5375
  2.6251  2.3695  0.6976  1.4828  1.0249  1.0249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.55438799
  Ewald energy   TEWEN  =      -139.18579230
  -Hartree energ DENC   =      -238.89883044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.58063832
  PAW double counting   =       905.45737747     -907.53874359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -106.14562304
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98827746 eV

  energy without entropy =      -19.98827746  energy(sigma->0) =      -19.98827746


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




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


    POTLOK:  cpu time    0.0136: real time    0.0139
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.0486: real time    0.0487
       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    0.0726: real time    0.0730

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.2426001E-04  (-0.3844349E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2950667 magnetization 

 Broyden mixing:
  rms(total) = 0.12904E-02    rms(broyden)= 0.12904E-02
  rms(prec ) = 0.19767E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7137
  2.9085  2.4155  2.4155  0.6976  1.4271  0.9623  1.1692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.55438799
  Ewald energy   TEWEN  =      -139.18579230
  -Hartree energ DENC   =      -238.88743806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.58108407
  PAW double counting   =       906.65781734     -908.73842996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -106.15819041
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98825320 eV

  energy without entropy =      -19.98825320  energy(sigma->0) =      -19.98825320


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




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


    POTLOK:  cpu time    0.0136: real time    0.0138
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.0477: real time    0.0478
       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    0.0719: real time    0.0722

 eigenvalue-minimisations  :   362
 total energy-change (2. order) : 0.7352479E-05  (-0.9824063E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2950537 magnetization 

 Broyden mixing:
  rms(total) = 0.32265E-03    rms(broyden)= 0.32264E-03
  rms(prec ) = 0.54659E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6292
  3.1172  2.5088  2.1650  1.4260  0.6977  0.9757  1.0714  1.0714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.55438799
  Ewald energy   TEWEN  =      -139.18579230
  -Hartree energ DENC   =      -238.88900819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.58136600
  PAW double counting   =       905.63012378     -907.71070411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -106.15692716
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98824585 eV

  energy without entropy =      -19.98824585  energy(sigma->0) =      -19.98824585


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




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


    POTLOK:  cpu time    0.0134: real time    0.0137
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0543: real time    0.0545
       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    0.0784: real time    0.0788

 eigenvalue-minimisations  :   454
 total energy-change (2. order) : 0.1272442E-06  (-0.3083500E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2950556 magnetization 

 Broyden mixing:
  rms(total) = 0.12701E-03    rms(broyden)= 0.12701E-03
  rms(prec ) = 0.21522E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7264
  3.1751  2.5037  2.5037  2.0015  0.6977  1.3185  1.3185  1.0042  1.0151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.55438799
  Ewald energy   TEWEN  =      -139.18579230
  -Hartree energ DENC   =      -238.88889530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.58124855
  PAW double counting   =       905.46395924     -907.54458073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -106.15688131
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98824572 eV

  energy without entropy =      -19.98824572  energy(sigma->0) =      -19.98824572


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




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


    POTLOK:  cpu time    0.0135: real time    0.0137
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.0486: real time    0.0487
       DOS:  cpu time    0.0002: 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    0.0726: real time    0.0730

 eigenvalue-minimisations  :   374
 total energy-change (2. order) : 0.4909487E-07  (-0.1194395E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2950573 magnetization 

 Broyden mixing:
  rms(total) = 0.24689E-04    rms(broyden)= 0.24688E-04
  rms(prec ) = 0.43288E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7146
  3.2800  2.7213  2.5269  2.0869  0.6977  1.4350  0.9915  0.9915  1.2078  1.2078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.55438799
  Ewald energy   TEWEN  =      -139.18579230
  -Hartree energ DENC   =      -238.88860893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.58115069
  PAW double counting   =       905.48994386     -907.57061274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -106.15702239
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98824567 eV

  energy without entropy =      -19.98824567  energy(sigma->0) =      -19.98824567


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




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


    POTLOK:  cpu time    0.0135: real time    0.0138
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.0547: real time    0.0548
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0694: real time    0.0698

 eigenvalue-minimisations  :   442
 total energy-change (2. order) :-0.5366132E-08  (-0.6070775E-09)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2950573 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.55438799
  Ewald energy   TEWEN  =      -139.18579230
  -Hartree energ DENC   =      -238.88882607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.58115960
  PAW double counting   =       905.49011128     -907.57078453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -106.15680979
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98824567 eV

  energy without entropy =      -19.98824567  energy(sigma->0) =      -19.98824567


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




 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 -57.8760       2 -41.7113       3 -71.5332
 
 
 
 E-fermi :  -6.2042     XC(G=0):  -5.4041     alpha+bet : -3.1610


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6649      2.00000
      2     -11.9189      2.00000
      3      -7.7426      2.00000
      4      -6.4594      2.00000
      5      -6.4594      2.00000
      6       1.8189      0.00000
      7       2.2748      0.00000
      8       2.2748      0.00000
      9       5.8238      0.00000
     10       7.1088      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6514      2.00000
      2     -11.8875      2.00000
      3      -7.7075      2.00000
      4      -6.7144      2.00000
      5      -6.4363      2.00000
      6       1.7466      0.00000
      7       2.3068      0.00000
      8       2.6820      0.00000
      9       5.8383      0.00000
     10       6.5174      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.6378      2.00000
      2     -11.8550      2.00000
      3      -7.6668      2.00000
      4      -6.9586      2.00000
      5      -6.4130      2.00000
      6       1.5135      0.00000
      7       2.3394      0.00000
      8       3.7278      0.00000
      9       4.7360      0.00000
     10       6.6786      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.6383      2.00000
      2     -11.8577      2.00000
      3      -7.6743      2.00000
      4      -6.6913      2.00000
      5      -6.6633      2.00000
      6       1.8040      0.00000
      7       1.9910      0.00000
      8       3.1891      0.00000
      9       6.3148      0.00000
     10       6.3583      0.00000

 k-point     5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -20.6251      2.00000
      2     -11.8270      2.00000
      3      -7.6362      2.00000
      4      -6.9091      2.00000
      5      -6.6398      2.00000
      6       1.6173      0.00000
      7       2.0093      0.00000
      8       3.8650      0.00000
      9       5.4252      0.00000
     10       6.8225      0.00000

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -20.6123      2.00000
      2     -11.7980      2.00000
      3      -7.6017      2.00000
      4      -6.8583      2.00000
      5      -6.8583      2.00000
      6       1.7374      0.00000
      7       1.7374      0.00000
      8       4.0622      0.00000
      9       5.8767      0.00000
     10       5.8767      0.00000

 k-point     7 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.6367      2.00000
      2     -12.2758      2.00000
      3      -7.1309      2.00000
      4      -6.4004      2.00000
      5      -6.4004      2.00000
      6       1.8667      0.00000
      7       1.8667      0.00000
      8       2.1944      0.00000
      9       4.7687      0.00000
     10       7.5832      0.00000

 k-point     8 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.6237      2.00000
      2     -12.2417      2.00000
      3      -7.1027      2.00000
      4      -6.6324      2.00000
      5      -6.3788      2.00000
      6       1.1569      0.00000
      7       1.9154      0.00000
      8       3.0887      0.00000
      9       5.2927      0.00000
     10       6.8542      0.00000

 k-point     9 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.6107      2.00000
      2     -12.2068      2.00000
      3      -7.0588      2.00000
      4      -6.8661      2.00000
      5      -6.3570      2.00000
      6       0.7167      0.00000
      7       1.9657      0.00000
      8       4.6504      0.00000
      9       4.7844      0.00000
     10       6.1996      0.00000

 k-point    10 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.6111      2.00000
      2     -12.2093      2.00000
      3      -7.0753      2.00000
      4      -6.6070      2.00000
      5      -6.5920      2.00000
      6       1.1928      0.00000
      7       1.4426      0.00000
      8       3.7136      0.00000
      9       5.6442      0.00000
     10       7.1384      0.00000

 k-point    11 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -20.5984      2.00000
      2     -12.1761      2.00000
      3      -7.0341      2.00000
      4      -6.8214      2.00000
      5      -6.5662      2.00000
      6       0.8804      0.00000
      7       1.4690      0.00000
      8       4.6386      0.00000
      9       5.4488      0.00000
     10       6.6432      0.00000

 k-point    12 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -20.5861      2.00000
      2     -12.1448      2.00000
      3      -6.9982      2.00000
      4      -6.7758      2.00000
      5      -6.7758      2.00000
      6       1.0697      0.00000
      7       1.0697      0.00000
      8       4.5682      0.00000
      9       6.1138      0.00000
     10       6.9022      0.00000

 k-point    13 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.6079      2.00000
      2     -12.5747      2.00000
      3      -6.5472      2.00000
      4      -6.3391      2.00000
      5      -6.3391      2.00000
      6       1.5021      0.00000
      7       1.5021      0.00000
      8       2.8138      0.00000
      9       3.7436      0.00000
     10       6.6820      0.00000

 k-point    14 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.5955      2.00000
      2     -12.5385      2.00000
      3      -6.6058      2.00000
      4      -6.4661      2.00000
      5      -6.3192      2.00000
      6       0.6905      0.00000
      7       1.5632      0.00000
      8       3.4487      0.00000
      9       4.8293      0.00000
     10       6.5501      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.5831      2.00000
      2     -12.5016      2.00000
      3      -6.7674      2.00000
      4      -6.4778      2.00000
      5      -6.2990      2.00000
      6       0.1401      0.00000
      7       1.6264      0.00000
      8       4.4069      0.00000
      9       5.8796      0.00000
     10       6.5573      0.00000

 k-point    16 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.5834      2.00000
      2     -12.5041      2.00000
      3      -6.6023      2.00000
      4      -6.5173      2.00000
      5      -6.4197      2.00000
      6       0.7247      0.00000
      7       0.9861      0.00000
      8       4.0004      0.00000
      9       5.5825      0.00000
     10       6.5316      0.00000

 k-point    17 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -20.5713      2.00000
      2     -12.4690      2.00000
      3      -6.7283      2.00000
      4      -6.5354      2.00000
      5      -6.4125      2.00000
      6       0.3272      0.00000
      7       1.0201      0.00000
      8       4.8149      0.00000
      9       5.8969      0.00000
     10       6.6615      0.00000

 k-point    18 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -20.5594      2.00000
      2     -12.4358      2.00000
      3      -6.6885      2.00000
      4      -6.6885      2.00000
      5      -6.4209      2.00000
      6       0.5399      0.00000
      7       0.5399      0.00000
      8       5.2193      0.00000
      9       5.7441      0.00000
     10       6.6136      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
 10.206  13.572  -0.000  -0.004   0.000   0.000   0.018  -0.000
 13.572  18.047  -0.000  -0.006   0.000   0.000   0.023   0.000
 -0.000  -0.000  -4.318  -0.000  -0.000   8.447   0.000   0.000
 -0.004  -0.006  -0.000  -4.349   0.000   0.000   8.494  -0.000
  0.000   0.000  -0.000   0.000  -4.318   0.000  -0.000   8.447
  0.000   0.000   8.447   0.000   0.000 -18.656  -0.000  -0.000
  0.018   0.023   0.000   8.494  -0.000  -0.000 -18.725   0.000
 -0.000   0.000   0.000  -0.000   8.447  -0.000   0.000 -18.656
 total augmentation occupancy for first ion, spin component:           1
  8.631  -3.867  -0.000  -1.182   0.000   0.000  -0.223   0.000
 -3.867   1.854   0.000   0.757   0.000   0.000   0.136   0.000
 -0.000   0.000   1.191  -0.000   0.000   0.073   0.000   0.000
 -1.182   0.757  -0.000   2.365   0.000  -0.000   0.248   0.000
  0.000   0.000   0.000   0.000   1.191   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    0.0084: real time    0.0084
    FORLOC:  cpu time    0.0015: real time    0.0015
    FORNL :  cpu time    0.0028: real time    0.0031
    STRESS:  cpu time    0.0363: real time    0.0367
    FORCOR:  cpu time    0.0145: real time    0.0148
    FORHAR:  cpu time    0.0040: real time    0.0041
    MIXING:  cpu time    0.0015: real time    0.0015
    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)   -0.10758

 E6    (eV) :    -0.0825
 E8    (eV) :    -0.0251
 % E8        : 23.31
    FORVDW:  cpu time    0.0233: real time    0.0252

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.55439     6.55439     6.55439
  Ewald    -166.19293  -166.19293   193.20004     0.00000    -0.00000    -0.00000
  Hartree    37.38204    37.38204   164.12423    -0.00000    -0.00000    -0.00000
  E(xc)     -39.14273   -39.14273   -37.61166    -0.00000     0.00000    -0.00000
  Local      -0.08402    -0.08402  -451.54917    -0.00000     0.00000     0.00000
  n-local   -13.68811   -14.17261   -19.32886     0.01582     0.00277     0.00339
  augment     0.57828     0.57828     0.52627    -0.00000     0.00000     0.00000
  Kinetic   173.72788   176.02866   144.21545    -0.10423    -0.04612    -0.05816
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.13424    -0.13424    -0.12321     0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09130    -0.09130     0.00747     0.00000     0.00000     0.00000
  in kB      -2.15340    -2.15340     0.17628     0.00000     0.00000     0.00000
  external pressure =       -1.38 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       67.93
      direct lattice vectors                 reciprocal lattice vectors
     4.000000000  0.000000000  0.000000000     0.250000000  0.000000000  0.000000000
     0.000000000  4.000000000  0.000000000     0.000000000  0.250000000  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
     4.000000000  4.000000000  4.245442381     0.250000000  0.250000000  0.235546713


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.793E-15 0.423E-13 -.142E+03   0.420E-16 -.487E-16 0.148E+03   0.000E+00 -.108E-18 -.654E+01   -.834E-14 -.158E-14 -.205E-03
   -.474E-15 -.143E-13 -.342E+02   -.423E-17 -.305E-16 0.405E+02   0.000E+00 0.000E+00 -.606E+01   -.199E-14 -.394E-15 -.429E-04
   0.155E-15 0.774E-13 0.151E+03   0.450E-16 0.114E-15 -.188E+03   -.271E-19 0.000E+00 0.375E+02   -.118E-13 -.122E-13 0.446E-03
 -----------------------------------------------------------------------------------------------
   -.111E-14 0.105E-12 -.249E+02   0.828E-16 0.351E-16 0.000E+00   -.271E-19 -.108E-18 0.249E+02   -.221E-13 -.141E-13 0.198E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.193609
      0.00000      0.00000      1.08922        -0.000000     -0.000000      0.184357
      0.00000      0.00000      3.08591        -0.000000     -0.000000      0.009252
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000366


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.09582634 eV

  energy  without entropy=      -20.09582634  energy(sigma->0) =      -20.09582634
  enthalpy is  TOTEN    =       -20.09578395 eV   P V=        0.00004240



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


    POTLOK:  cpu time    0.0151: real time    0.0151


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


     LOOP+:  cpu time    1.2709: real time    1.2920
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    36023. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1597. kBytes
   fftplans  :       1346. kBytes
   grid      :       2409. kBytes
   one-center:          3. kBytes
   wavefun   :        668. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        1.806
                            User time (sec):        1.643
                          System time (sec):        0.163
                         Elapsed time (sec):        2.030
  
                   Maximum memory used (kb):       60416.
                   Average memory used (kb):           0.
  
                          Minor page faults:        11601
                          Major page faults:            0
                 Voluntary context switches:         2753
