 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.27  11:08:44
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    2 groups


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


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

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

 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
 
 
 POSCAR: findsym-output                          
  positions in 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  0.038  0.584-   3 1.13   6 1.46   6 1.46   5 1.49
   2  0.500  0.962  0.084-   4 1.13   5 1.46   5 1.46   6 1.49
   3  0.000  0.148  0.649-   1 1.13
   4  0.500  0.852  0.149-   2 1.13
   5  0.000  0.028  0.215-   2 1.46   2 1.46   1 1.49
   6  0.500  0.972  0.715-   1 1.46   1 1.46   2 1.49
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     2.3795399666
 B/A-ratio  =     1.6892172086
 C/A-ratio  =     4.2024929778
  
  Lattice vectors:
  
 A1 = (  -2.3795399666,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0195598602)
 A3 = (   0.0000000000, -10.0000000000,   0.0000000000)


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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations

 
 

Automatic generation of k-mesh.
 generate k-points for:    7    2    4
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3    -1.000000   180.000000     0.000000     1.000000     0.000000    -0.500000    -0.000000    -0.500000
    4     1.000000   180.000000     0.000000     0.000000     1.000000    -0.500000    -0.000000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     24 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.142857  0.000000  0.000000      2.000000
  0.285714  0.000000  0.000000      2.000000
  0.428571  0.000000  0.000000      2.000000
  0.000000  0.500000  0.000000      1.000000
  0.142857  0.500000  0.000000      2.000000
  0.285714  0.500000  0.000000      2.000000
  0.428571  0.500000  0.000000      2.000000
  0.000000  0.000000  0.250000      2.000000
  0.142857  0.000000  0.250000      4.000000
  0.285714  0.000000  0.250000      4.000000
  0.428571  0.000000  0.250000      4.000000
  0.000000  0.500000  0.250000      2.000000
  0.142857  0.500000  0.250000      4.000000
  0.285714  0.500000  0.250000      4.000000
  0.428571  0.500000  0.250000      4.000000
  0.000000  0.000000  0.500000      1.000000
  0.142857  0.000000  0.500000      2.000000
  0.285714  0.000000  0.500000      2.000000
  0.428571  0.000000  0.500000      2.000000
  0.000000  0.500000  0.500000      1.000000
  0.142857  0.500000  0.500000      2.000000
  0.285714  0.500000  0.500000      2.000000
  0.428571  0.500000  0.500000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.060036  0.000000  0.000000      2.000000
  0.120071  0.000000  0.000000      2.000000
  0.180107  0.000000  0.000000      2.000000
  0.000000  0.050000  0.000000      1.000000
  0.060036  0.050000  0.000000      2.000000
  0.120071  0.050000  0.000000      2.000000
  0.180107  0.050000  0.000000      2.000000
  0.000000  0.000000  0.062196      2.000000
  0.060036  0.000000  0.062196      4.000000
  0.120071  0.000000  0.062196      4.000000
  0.180107  0.000000  0.062196      4.000000
  0.000000  0.050000  0.062196      2.000000
  0.060036  0.050000  0.062196      4.000000
  0.120071  0.050000  0.062196      4.000000
  0.180107  0.050000  0.062196      4.000000
  0.000000  0.000000  0.124392      1.000000
  0.060036  0.000000  0.124392      2.000000
  0.120071  0.000000  0.124392      2.000000
  0.180107  0.000000  0.124392      2.000000
  0.000000  0.050000  0.124392      1.000000
  0.060036  0.050000  0.124392      2.000000
  0.120071  0.050000  0.124392      2.000000
  0.180107  0.050000  0.124392      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     24   k-points in BZ     NKDIM =     24   number of bands    NBANDS=     14
   number of dos      NEDOS =    301   number of ions     NIONS =      6
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  92160
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12055
   dimension x,y,z NGX =    24 NGY =   96 NGZ =   40
   dimension x,y,z NGXF=    48 NGYF=  192 NGZF=   80
   support grid    NGXF=    48 NGYF=  192 NGZF=   80
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.77, 15.96, 16.54 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.54, 31.92, 33.09 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

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

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.   5.49 23.06  9.27*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=  -0.129E-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 =      20.0000    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 =  0.18E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      15.94       107.58
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.971690  1.836228 12.846364  0.944181
  Thomas-Fermi vector in A             =   2.101927
 
 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            4
 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 :       95.65
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 10.000000000  4.019559860     0.420249298  0.100000000  0.248783458


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.018
   0.06003561  0.00000000  0.00000000       0.036
   0.12007123  0.00000000  0.00000000       0.036
   0.18010684  0.00000000  0.00000000       0.036
   0.00000000  0.05000000  0.00000000       0.018
   0.06003561  0.05000000  0.00000000       0.036
   0.12007123  0.05000000  0.00000000       0.036
   0.18010684  0.05000000  0.00000000       0.036
   0.00000000  0.00000000  0.06219586       0.036
   0.06003561  0.00000000  0.06219586       0.071
   0.12007123  0.00000000  0.06219586       0.071
   0.18010684  0.00000000  0.06219586       0.071
   0.00000000  0.05000000  0.06219586       0.036
   0.06003561  0.05000000  0.06219586       0.071
   0.12007123  0.05000000  0.06219586       0.071
   0.18010684  0.05000000  0.06219586       0.071
   0.00000000  0.00000000  0.12439173       0.018
   0.06003561  0.00000000  0.12439173       0.036
   0.12007123  0.00000000  0.12439173       0.036
   0.18010684  0.00000000  0.12439173       0.036
   0.00000000  0.05000000  0.12439173       0.018
   0.06003561  0.05000000  0.12439173       0.036
   0.12007123  0.05000000  0.12439173       0.036
   0.18010684  0.05000000  0.12439173       0.036
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.018
   0.14285714  0.00000000  0.00000000       0.036
   0.28571429  0.00000000  0.00000000       0.036
   0.42857143  0.00000000  0.00000000       0.036
   0.00000000  0.50000000  0.00000000       0.018
   0.14285714  0.50000000  0.00000000       0.036
   0.28571429  0.50000000  0.00000000       0.036
   0.42857143  0.50000000  0.00000000       0.036
   0.00000000  0.00000000  0.25000000       0.036
   0.14285714  0.00000000  0.25000000       0.071
   0.28571429  0.00000000  0.25000000       0.071
   0.42857143  0.00000000  0.25000000       0.071
   0.00000000  0.50000000  0.25000000       0.036
   0.14285714  0.50000000  0.25000000       0.071
   0.28571429  0.50000000  0.25000000       0.071
   0.42857143  0.50000000  0.25000000       0.071
   0.00000000  0.00000000  0.50000000       0.018
   0.14285714  0.00000000  0.50000000       0.036
   0.28571429  0.00000000  0.50000000       0.036
   0.42857143  0.00000000  0.50000000       0.036
   0.00000000  0.50000000  0.50000000       0.018
   0.14285714  0.50000000  0.50000000       0.036
   0.28571429  0.50000000  0.50000000       0.036
   0.42857143  0.50000000  0.50000000       0.036
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.03844279  0.58353001
   0.50000000  0.96155721  0.08353001
   0.00000000  0.14791301  0.64862001
   0.50000000  0.85208699  0.14862001
   0.00000000  0.02845267  0.21475001
   0.50000000  0.97154733  0.71474999
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.38442790  2.34553380
   1.18976998  9.61557210  0.33575387
   0.00000000  1.47913011  2.60716695
   1.18976998  8.52086989  0.59738702
   0.00000000  0.28452668  0.86320051
   1.18976998  9.71547332  2.87298038
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    4943
 k-point  2 :   0.1429 0.0000 0.0000  plane waves:    4953
 k-point  3 :   0.2857 0.0000 0.0000  plane waves:    4915
 k-point  4 :   0.4286 0.0000 0.0000  plane waves:    4891
 k-point  5 :   0.0000 0.5000 0.0000  plane waves:    4958
 k-point  6 :   0.1429 0.5000 0.0000  plane waves:    4942
 k-point  7 :   0.2857 0.5000 0.0000  plane waves:    4920
 k-point  8 :   0.4286 0.5000 0.0000  plane waves:    4902
 k-point  9 :   0.0000 0.0000 0.2500  plane waves:    4929
 k-point 10 :   0.1429 0.0000 0.2500  plane waves:    4924
 k-point 11 :   0.2857 0.0000 0.2500  plane waves:    4909
 k-point 12 :   0.4286 0.0000 0.2500  plane waves:    4871
 k-point 13 :   0.0000 0.5000 0.2500  plane waves:    4934
 k-point 14 :   0.1429 0.5000 0.2500  plane waves:    4922
 k-point 15 :   0.2857 0.5000 0.2500  plane waves:    4908
 k-point 16 :   0.4286 0.5000 0.2500  plane waves:    4896
 k-point 17 :   0.0000 0.0000 0.5000  plane waves:    4938
 k-point 18 :   0.1429 0.0000 0.5000  plane waves:    4938
 k-point 19 :   0.2857 0.0000 0.5000  plane waves:    4918
 k-point 20 :   0.4286 0.0000 0.5000  plane waves:    4902
 k-point 21 :   0.0000 0.5000 0.5000  plane waves:    4956
 k-point 22 :   0.1429 0.5000 0.5000  plane waves:    4936
 k-point 23 :   0.2857 0.5000 0.5000  plane waves:    4920
 k-point 24 :   0.4286 0.5000 0.5000  plane waves:    4856

 maximum and minimum number of plane-waves per node :       646      592

 maximum number of plane-waves:      4958
 maximum index in each direction: 
   IXMAX=    5   IYMAX=   23   IZMAX=    9
   IXMIN=   -5   IYMIN=  -23   IZMIN=   -9


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


 total amount of memory used by VASP MPI-rank0    40120. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2982. kBytes
   fftplans  :       1941. kBytes
   grid      :       3469. kBytes
   one-center:          3. kBytes
   wavefun   :       1725. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 47   NGZ = 19
  (NGX  = 48   NGY  =192   NGZ  = 80)
  gives a total of   9823 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      20.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          822 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.388
 Maximum number of real-space cells 5x 2x 3
 Maximum number of reciprocal cells 2x 5x 2

    FEWALD:  cpu time    0.0014: real time    0.0014


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


    POTLOK:  cpu time    0.0256: real time    0.0285
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1337: real time    0.1377
       DOS:  cpu time    0.0006: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.1607: real time    0.1679

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.1589894E+03  (-0.1122846E+04)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.61930932
  Ewald energy   TEWEN  =      1109.52871796
  -Hartree energ DENC   =     -1824.35300208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22953532
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000067
  eigenvalues    EBANDS =       -61.87327054
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       158.98937022 eV

  energy without entropy =      158.98937089  energy(sigma->0) =      158.98937056


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




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


     EDDAV:  cpu time    0.1619: real time    0.1624
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1621: real time    0.1626

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.1851714E+03  (-0.1742689E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.61930932
  Ewald energy   TEWEN  =      1109.52871796
  -Hartree energ DENC   =     -1824.35300208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22953532
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -247.04466404
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.18202261 eV

  energy without entropy =      -26.18202261  energy(sigma->0) =      -26.18202261


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




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


     EDDAV:  cpu time    0.1439: real time    0.1444
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1441: real time    0.1446

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1656419E+02  (-0.1651775E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.61930932
  Ewald energy   TEWEN  =      1109.52871796
  -Hartree energ DENC   =     -1824.35300208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22953532
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.60885799
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.74621655 eV

  energy without entropy =      -42.74621655  energy(sigma->0) =      -42.74621655


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




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


     EDDAV:  cpu time    0.1557: real time    0.1563
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1559: real time    0.1564

 eigenvalue-minimisations  :   942
 total energy-change (2. order) :-0.2434255E+00  (-0.2429615E+00)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.61930932
  Ewald energy   TEWEN  =      1109.52871796
  -Hartree energ DENC   =     -1824.35300208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22953532
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.85228353
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.98964209 eV

  energy without entropy =      -42.98964209  energy(sigma->0) =      -42.98964209


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




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


     EDDAV:  cpu time    0.1538: real time    0.1544
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0187: real time    0.0191
    MIXING:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.1746: real time    0.1760

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.6736252E-02  (-0.6733675E-02)
 number of electron      20.0000002 magnetization 
 augmentation part        0.7707319 magnetization 

 Broyden mixing:
  rms(total) = 0.10404E+01    rms(broyden)= 0.10404E+01
  rms(prec ) = 0.12565E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.61930932
  Ewald energy   TEWEN  =      1109.52871796
  -Hartree energ DENC   =     -1824.35300208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22953532
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.85901978
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.99637835 eV

  energy without entropy =      -42.99637835  energy(sigma->0) =      -42.99637835


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




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


    POTLOK:  cpu time    0.0199: real time    0.0201
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1573: real time    0.1577
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0177: real time    0.0178
    MIXING:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    0.1983: real time    0.1991

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.1637609E+01  (-0.3160669E+00)
 number of electron      20.0000002 magnetization 
 augmentation part        0.7055725 magnetization 

 Broyden mixing:
  rms(total) = 0.55219E+00    rms(broyden)= 0.55219E+00
  rms(prec ) = 0.64380E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6423
  1.6423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.61930932
  Ewald energy   TEWEN  =      1109.52871796
  -Hartree energ DENC   =     -1847.45122486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.52250023
  PAW double counting   =       989.00447447     -992.92453325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -240.03462948
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.35876933 eV

  energy without entropy =      -41.35876933  energy(sigma->0) =      -41.35876933


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




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


    POTLOK:  cpu time    0.0201: real time    0.0204
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1495: real time    0.1499
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0177: real time    0.0178
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.1899: real time    0.1907

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.3914656E+00  (-0.6938715E-01)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6909646 magnetization 

 Broyden mixing:
  rms(total) = 0.21939E+00    rms(broyden)= 0.21939E+00
  rms(prec ) = 0.24890E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7703
  1.1787  2.3618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.61930932
  Ewald energy   TEWEN  =      1109.52871796
  -Hartree energ DENC   =     -1863.93865924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.46036267
  PAW double counting   =      1426.06127305    -1430.24030233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -223.83462143
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.96730372 eV

  energy without entropy =      -40.96730372  energy(sigma->0) =      -40.96730372


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




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


    POTLOK:  cpu time    0.0199: real time    0.0202
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1506: real time    0.1509
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0223: real time    0.0223
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.1969: real time    0.1975

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.3997824E-01  (-0.1006232E-01)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6897741 magnetization 

 Broyden mixing:
  rms(total) = 0.57486E-01    rms(broyden)= 0.57486E-01
  rms(prec ) = 0.77489E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7366
  1.1193  2.3394  1.7513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.61930932
  Ewald energy   TEWEN  =      1109.52871796
  -Hartree energ DENC   =     -1871.38438437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.84620068
  PAW double counting   =      1706.19247226    -1710.46673710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -216.63952049
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92732547 eV

  energy without entropy =      -40.92732547  energy(sigma->0) =      -40.92732547


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




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


    POTLOK:  cpu time    0.0231: real time    0.0233
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1552: real time    0.1560
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0177: real time    0.0177
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.2001: real time    0.2013

 eigenvalue-minimisations  :   926
 total energy-change (2. order) : 0.5535152E-02  (-0.1279315E-02)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6891016 magnetization 

 Broyden mixing:
  rms(total) = 0.12723E-01    rms(broyden)= 0.12723E-01
  rms(prec ) = 0.37194E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6342
  2.4561  1.0710  1.0710  1.9389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.61930932
  Ewald energy   TEWEN  =      1109.52871796
  -Hartree energ DENC   =     -1873.15644243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85498577
  PAW double counting   =      1745.39136544    -1749.65233286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -214.88400981
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92179032 eV

  energy without entropy =      -40.92179032  energy(sigma->0) =      -40.92179032


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




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


    POTLOK:  cpu time    0.0198: real time    0.0200
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1557: real time    0.1562
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0177: real time    0.0178
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.1959: real time    0.1967

 eigenvalue-minimisations  :   942
 total energy-change (2. order) : 0.1812439E-02  (-0.1168004E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6890720 magnetization 

 Broyden mixing:
  rms(total) = 0.88580E-02    rms(broyden)= 0.88580E-02
  rms(prec ) = 0.28158E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7200
  2.4219  2.4219  1.0402  1.1330  1.5831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.61930932
  Ewald energy   TEWEN  =      1109.52871796
  -Hartree energ DENC   =     -1874.77729580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.87761175
  PAW double counting   =      1758.65723210    -1762.91682263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -213.28534686
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.91997788 eV

  energy without entropy =      -40.91997788  energy(sigma->0) =      -40.91997788


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




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


    POTLOK:  cpu time    0.0198: real time    0.0200
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1407: real time    0.1410
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0176: real time    0.0177
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.1812: real time    0.1818

 eigenvalue-minimisations  :   810
 total energy-change (2. order) :-0.9266044E-04  (-0.5146006E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6888597 magnetization 

 Broyden mixing:
  rms(total) = 0.74927E-02    rms(broyden)= 0.74927E-02
  rms(prec ) = 0.11975E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7988
  3.3165  2.5143  1.6799  1.0460  1.1180  1.1180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.61930932
  Ewald energy   TEWEN  =      1109.52871796
  -Hartree energ DENC   =     -1878.42685654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90139584
  PAW double counting   =      1746.53547777    -1750.78830260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -209.66642858
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92007054 eV

  energy without entropy =      -40.92007054  energy(sigma->0) =      -40.92007054


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




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


    POTLOK:  cpu time    0.0200: real time    0.0202
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1361: real time    0.1365
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0178: real time    0.0178
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.1766: real time    0.1772

 eigenvalue-minimisations  :   794
 total energy-change (2. order) :-0.8010777E-03  (-0.8213927E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6880033 magnetization 

 Broyden mixing:
  rms(total) = 0.37864E-02    rms(broyden)= 0.37863E-02
  rms(prec ) = 0.59558E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1116
  4.8896  2.7180  2.2993  1.7991  1.0700  1.0700  0.9356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.61930932
  Ewald energy   TEWEN  =      1109.52871796
  -Hartree energ DENC   =     -1879.24899790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.91334861
  PAW double counting   =      1750.24907448    -1754.50257366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -208.85636671
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92087162 eV

  energy without entropy =      -40.92087162  energy(sigma->0) =      -40.92087162


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




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


    POTLOK:  cpu time    0.0200: real time    0.0203
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1343: real time    0.1347
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0176: real time    0.0177
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.1748: real time    0.1755

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.9260848E-03  (-0.2158378E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6882274 magnetization 

 Broyden mixing:
  rms(total) = 0.18069E-02    rms(broyden)= 0.18069E-02
  rms(prec ) = 0.23541E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1280
  6.0005  2.4790  2.4098  1.5928  1.3619  0.9278  1.1261  1.1261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.61930932
  Ewald energy   TEWEN  =      1109.52871796
  -Hartree energ DENC   =     -1879.52814985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90823080
  PAW double counting   =      1746.51398275    -1750.76682022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -208.57368474
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92179771 eV

  energy without entropy =      -40.92179771  energy(sigma->0) =      -40.92179771


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




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


    POTLOK:  cpu time    0.0201: real time    0.0203
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1437: real time    0.1442
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0200: real time    0.0201
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.1864: real time    0.1872

 eigenvalue-minimisations  :   842
 total energy-change (2. order) :-0.1052580E-03  (-0.5590371E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6882538 magnetization 

 Broyden mixing:
  rms(total) = 0.62168E-03    rms(broyden)= 0.62167E-03
  rms(prec ) = 0.92517E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2611
  7.3373  2.8347  2.3870  2.0017  1.5681  0.9634  1.0504  1.1037  1.1037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.61930932
  Ewald energy   TEWEN  =      1109.52871796
  -Hartree energ DENC   =     -1879.64969926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90974035
  PAW double counting   =      1746.98261538    -1751.23640116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -208.45280183
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92190296 eV

  energy without entropy =      -40.92190296  energy(sigma->0) =      -40.92190296


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




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


    POTLOK:  cpu time    0.0201: real time    0.0204
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1283: real time    0.1286
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0176: real time    0.0177
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.1686: real time    0.1692

 eigenvalue-minimisations  :   726
 total energy-change (2. order) :-0.5244883E-04  (-0.1414707E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6882398 magnetization 

 Broyden mixing:
  rms(total) = 0.19293E-03    rms(broyden)= 0.19293E-03
  rms(prec ) = 0.24734E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2349
  7.3703  3.0633  2.6042  2.0559  1.7217  1.1442  1.1442  0.9447  1.0207  1.2798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.61930932
  Ewald energy   TEWEN  =      1109.52871796
  -Hartree energ DENC   =     -1879.62557361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90831662
  PAW double counting   =      1747.03227369    -1751.28613651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -208.47547915
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92195541 eV

  energy without entropy =      -40.92195541  energy(sigma->0) =      -40.92195541


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




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


    POTLOK:  cpu time    0.0197: real time    0.0200
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1416: real time    0.1419
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0177: real time    0.0177
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.1828: real time    0.1835

 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.1602232E-05  (-0.1481075E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6882437 magnetization 

 Broyden mixing:
  rms(total) = 0.10106E-03    rms(broyden)= 0.10106E-03
  rms(prec ) = 0.12114E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2300
  7.4153  3.2549  2.6527  2.4057  2.0014  1.5388  1.0999  1.0999  1.1045  0.9343
  1.0225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.61930932
  Ewald energy   TEWEN  =      1109.52871796
  -Hartree energ DENC   =     -1879.63025637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90845817
  PAW double counting   =      1747.33801683    -1751.59186166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -208.47095754
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92195701 eV

  energy without entropy =      -40.92195701  energy(sigma->0) =      -40.92195701


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




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


    POTLOK:  cpu time    0.0202: real time    0.0204
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1615: real time    0.1619
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0177: real time    0.0178
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.2022: real time    0.2029

 eigenvalue-minimisations  :   986
 total energy-change (2. order) :-0.2625500E-06  (-0.1896521E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6882384 magnetization 

 Broyden mixing:
  rms(total) = 0.20123E-04    rms(broyden)= 0.20123E-04
  rms(prec ) = 0.23476E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1921
  7.4302  3.3517  2.6869  2.5388  1.9291  1.7222  1.3445  1.1217  1.1217  1.1489
  0.9549  0.9549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.61930932
  Ewald energy   TEWEN  =      1109.52871796
  -Hartree energ DENC   =     -1879.62880698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90846404
  PAW double counting   =      1747.28420263    -1751.53797926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -208.47248128
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92195728 eV

  energy without entropy =      -40.92195728  energy(sigma->0) =      -40.92195728


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




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


    POTLOK:  cpu time    0.0200: real time    0.0202
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1341: real time    0.1345
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0178: real time    0.0179
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    0.1749: real time    0.1757

 eigenvalue-minimisations  :   702
 total energy-change (2. order) :-0.1257536E-07  (-0.7332784E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6882388 magnetization 

 Broyden mixing:
  rms(total) = 0.15369E-04    rms(broyden)= 0.15369E-04
  rms(prec ) = 0.18440E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1571
  7.4248  3.4469  2.8213  2.5277  2.0583  2.0583  1.4887  1.0994  1.0994  1.0946
  1.0190  0.9520  0.9520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.61930932
  Ewald energy   TEWEN  =      1109.52871796
  -Hartree energ DENC   =     -1879.62837163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90845811
  PAW double counting   =      1747.27240598    -1751.52618435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -208.47290896
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92195729 eV

  energy without entropy =      -40.92195729  energy(sigma->0) =      -40.92195729


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




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


    POTLOK:  cpu time    0.0200: real time    0.0203
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.1392: real time    0.1397
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1617: real time    0.1625

 eigenvalue-minimisations  :   726
 total energy-change (2. order) : 0.3938567E-08  (-0.1356505E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6882388 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.61930932
  Ewald energy   TEWEN  =      1109.52871796
  -Hartree energ DENC   =     -1879.62864229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90846225
  PAW double counting   =      1747.27100644    -1751.52479109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -208.47263616
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92195729 eV

  energy without entropy =      -40.92195729  energy(sigma->0) =      -40.92195729


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




 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 -57.8301       2 -57.8301       3 -38.5019       4 -38.5019       5 -70.6093
       6 -70.6093
 
 
 
 E-fermi :  -1.3155     XC(G=0):  -5.3369     alpha+bet : -4.4898


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.6867      2.00000
      2     -18.4820      2.00000
      3     -15.6394      2.00000
      4     -11.1961      2.00000
      5      -8.8285      2.00000
      6      -7.6234      2.00000
      7      -6.4846      2.00000
      8      -4.4438      2.00000
      9      -2.4091      2.00000
     10      -1.5029      2.00000
     11       2.6700      0.00000
     12       3.1983      0.00000
     13       4.3556      0.00000
     14       4.9679      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.2913      2.00000
      2     -18.1782      2.00000
      3     -15.3459      2.00000
      4     -10.8041      2.00000
      5      -9.3448      2.00000
      6      -8.6280      2.00000
      7      -6.7406      2.00000
      8      -5.9392      2.00000
      9      -2.4290      2.00000
     10      -1.4246      2.00000
     11       3.0419      0.00000
     12       3.6382      0.00000
     13       4.4117      0.00000
     14       5.8269      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1232      2.00000
      2     -17.4878      2.00000
      3     -14.7548      2.00000
      4     -11.9221      2.00000
      5      -9.6667      2.00000
      6      -9.3734      2.00000
      7      -8.1684      2.00000
      8      -7.1375      2.00000
      9      -2.6382      2.00000
     10      -1.6238      2.00000
     11       3.4712      0.00000
     12       4.3227      0.00000
     13       4.8245      0.00000
     14       6.8580      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.2669      2.00000
      2     -18.1116      2.00000
      3     -14.1755      2.00000
      4     -12.0845      2.00000
      5     -11.7212      2.00000
      6      -9.9175      2.00000
      7      -8.1046      2.00000
      8      -7.0209      2.00000
      9      -2.9943      2.00000
     10      -2.4200      2.00000
     11       4.1233      0.00000
     12       5.9873      0.00000
     13       6.2438      0.00000
     14       7.2684      0.00000

 k-point     5 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.6867      2.00000
      2     -18.4820      2.00000
      3     -15.6394      2.00000
      4     -11.1962      2.00000
      5      -8.8284      2.00000
      6      -7.6234      2.00000
      7      -6.4846      2.00000
      8      -4.4437      2.00000
      9      -2.4064      2.00000
     10      -1.5064      2.00000
     11       2.4887      0.00000
     12       3.4469      0.00000
     13       4.3293      0.00000
     14       5.2643      0.00000

 k-point     6 :       0.1429    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.2913      2.00000
      2     -18.1782      2.00000
      3     -15.3459      2.00000
      4     -10.8041      2.00000
      5      -9.3448      2.00000
      6      -8.6279      2.00000
      7      -6.7406      2.00000
      8      -5.9392      2.00000
      9      -2.4275      2.00000
     10      -1.4267      2.00000
     11       2.9611      0.00000
     12       3.6987      0.00000
     13       4.4273      0.00000
     14       6.2441      0.00000

 k-point     7 :       0.2857    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1232      2.00000
      2     -17.4879      2.00000
      3     -14.7548      2.00000
      4     -11.9221      2.00000
      5      -9.6667      2.00000
      6      -9.3734      2.00000
      7      -8.1683      2.00000
      8      -7.1375      2.00000
      9      -2.6380      2.00000
     10      -1.6241      2.00000
     11       3.5291      0.00000
     12       4.3138      0.00000
     13       4.6231      0.00000
     14       7.3430      0.00000

 k-point     8 :       0.4286    0.5000    0.0000
  band No.  band energies     occupation 
      1     -20.2669      2.00000
      2     -18.1116      2.00000
      3     -14.1755      2.00000
      4     -12.0845      2.00000
      5     -11.7212      2.00000
      6      -9.9176      2.00000
      7      -8.1046      2.00000
      8      -7.0209      2.00000
      9      -2.9943      2.00000
     10      -2.4200      2.00000
     11       4.1333      0.00000
     12       5.9237      0.00000
     13       6.3901      0.00000
     14       7.0189      0.00000

 k-point     9 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.2664      2.00000
      2     -20.1064      2.00000
      3     -13.8278      2.00000
      4     -10.3918      2.00000
      5      -9.8280      2.00000
      6      -7.2710      2.00000
      7      -6.4083      2.00000
      8      -5.0806      2.00000
      9      -2.9531      2.00000
     10      -2.0465      2.00000
     11       3.1193      0.00000
     12       3.5451      0.00000
     13       4.6798      0.00000
     14       4.8782      0.00000

 k-point    10 :       0.1429    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.8743      2.00000
      2     -19.7552      2.00000
      3     -13.6302      2.00000
      4     -10.0587      2.00000
      5      -9.6890      2.00000
      6      -8.9028      2.00000
      7      -6.9025      2.00000
      8      -6.2514      2.00000
      9      -2.7761      2.00000
     10      -1.9671      2.00000
     11       3.4786      0.00000
     12       4.0196      0.00000
     13       5.1022      0.00000
     14       6.0514      0.00000

 k-point    11 :       0.2857    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.7200      2.00000
      2     -18.7951      2.00000
      3     -13.8498      2.00000
      4     -11.0385      2.00000
      5     -10.7430      2.00000
      6      -8.9319      2.00000
      7      -8.2282      2.00000
      8      -6.8371      2.00000
      9      -2.7067      2.00000
     10      -2.1385      2.00000
     11       3.7574      0.00000
     12       5.1981      0.00000
     13       5.2163      0.00000
     14       6.7870      0.00000

 k-point    12 :       0.4286    0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.9170      2.00000
      2     -18.2142      2.00000
      3     -15.0902      2.00000
      4     -13.4400      2.00000
      5     -10.3323      2.00000
      6      -8.8981      2.00000
      7      -7.5958      2.00000
      8      -6.9634      2.00000
      9      -3.1197      2.00000
     10      -2.8550      2.00000
     11       4.4712      0.00000
     12       6.1234      0.00000
     13       6.4164      0.00000
     14       7.5036      0.00000

 k-point    13 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -23.2664      2.00000
      2     -20.1064      2.00000
      3     -13.8278      2.00000
      4     -10.3918      2.00000
      5      -9.8280      2.00000
      6      -7.2710      2.00000
      7      -6.4082      2.00000
      8      -5.0806      2.00000
      9      -2.9518      2.00000
     10      -2.0473      2.00000
     11       2.9241      0.00000
     12       3.7335      0.00000
     13       4.6272      0.00000
     14       5.2406      0.00000

 k-point    14 :       0.1429    0.5000    0.2500
  band No.  band energies     occupation 
      1     -22.8743      2.00000
      2     -19.7552      2.00000
      3     -13.6302      2.00000
      4     -10.0588      2.00000
      5      -9.6890      2.00000
      6      -8.9027      2.00000
      7      -6.9025      2.00000
      8      -6.2513      2.00000
      9      -2.7752      2.00000
     10      -1.9676      2.00000
     11       3.4155      0.00000
     12       3.9757      0.00000
     13       5.3223      0.00000
     14       6.3464      0.00000

 k-point    15 :       0.2857    0.5000    0.2500
  band No.  band energies     occupation 
      1     -21.7200      2.00000
      2     -18.7951      2.00000
      3     -13.8498      2.00000
      4     -11.0385      2.00000
      5     -10.7430      2.00000
      6      -8.9319      2.00000
      7      -8.2281      2.00000
      8      -6.8371      2.00000
      9      -2.7066      2.00000
     10      -2.1386      2.00000
     11       3.8205      0.00000
     12       4.7785      0.00000
     13       5.5349      0.00000
     14       6.8104      0.00000

 k-point    16 :       0.4286    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.9170      2.00000
      2     -18.2142      2.00000
      3     -15.0902      2.00000
      4     -13.4400      2.00000
      5     -10.3323      2.00000
      6      -8.8982      2.00000
      7      -7.5958      2.00000
      8      -6.9634      2.00000
      9      -3.1197      2.00000
     10      -2.8551      2.00000
     11       4.4805      0.00000
     12       6.0932      0.00000
     13       6.4809      0.00000
     14       7.3299      0.00000

 k-point    17 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.0309      2.00000
      2     -22.0309      2.00000
      3     -11.6507      2.00000
      4     -11.6507      2.00000
      5      -8.0652      2.00000
      6      -8.0652      2.00000
      7      -6.3038      2.00000
      8      -6.3038      2.00000
      9      -3.0468      2.00000
     10      -3.0468      2.00000
     11       4.5761      0.00000
     12       4.5761      0.00000
     13       4.9481      0.00000
     14       4.9481      0.00000

 k-point    18 :       0.1429    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.6509      2.00000
      2     -21.6509      2.00000
      3     -11.5156      2.00000
      4     -11.5156      2.00000
      5      -8.3394      2.00000
      6      -8.3394      2.00000
      7      -7.4091      2.00000
      8      -7.4091      2.00000
      9      -2.9043      2.00000
     10      -2.9043      2.00000
     11       4.8880      0.00000
     12       4.8880      0.00000
     13       5.5653      0.00000
     14       5.5653      0.00000

 k-point    19 :       0.2857    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.5487      2.00000
      2     -20.5487      2.00000
      3     -12.4645      2.00000
      4     -12.4645      2.00000
      5      -9.5267      2.00000
      6      -9.5267      2.00000
      7      -7.1923      2.00000
      8      -7.1923      2.00000
      9      -2.8539      2.00000
     10      -2.8539      2.00000
     11       4.9069      0.00000
     12       4.9069      0.00000
     13       6.5401      0.00000
     14       6.5401      0.00000

 k-point    20 :       0.4286    0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.0025      2.00000
      2     -19.0025      2.00000
      3     -14.9303      2.00000
      4     -14.9303      2.00000
      5      -8.9042      2.00000
      6      -8.9042      2.00000
      7      -6.9016      2.00000
      8      -6.9016      2.00000
      9      -3.1569      2.00000
     10      -3.1569      2.00000
     11       4.7690      0.00000
     12       4.7690      0.00000
     13       6.7442      0.00000
     14       6.7442      0.00000

 k-point    21 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -22.0309      2.00000
      2     -22.0309      2.00000
      3     -11.6507      2.00000
      4     -11.6507      2.00000
      5      -8.0652      2.00000
      6      -8.0652      2.00000
      7      -6.3038      2.00000
      8      -6.3038      2.00000
      9      -3.0462      2.00000
     10      -3.0462      2.00000
     11       4.3252      0.00000
     12       4.3252      0.00000
     13       5.1623      0.00000
     14       5.1623      0.00000

 k-point    22 :       0.1429    0.5000    0.5000
  band No.  band energies     occupation 
      1     -21.6509      2.00000
      2     -21.6509      2.00000
      3     -11.5156      2.00000
      4     -11.5156      2.00000
      5      -8.3394      2.00000
      6      -8.3394      2.00000
      7      -7.4091      2.00000
      8      -7.4091      2.00000
      9      -2.9039      2.00000
     10      -2.9039      2.00000
     11       4.7946      0.00000
     12       4.7946      0.00000
     13       5.5961      0.00000
     14       5.5961      0.00000

 k-point    23 :       0.2857    0.5000    0.5000
  band No.  band energies     occupation 
      1     -20.5487      2.00000
      2     -20.5487      2.00000
      3     -12.4645      2.00000
      4     -12.4645      2.00000
      5      -9.5267      2.00000
      6      -9.5267      2.00000
      7      -7.1923      2.00000
      8      -7.1923      2.00000
      9      -2.8538      2.00000
     10      -2.8538      2.00000
     11       4.9412      0.00000
     12       4.9412      0.00000
     13       6.3371      0.00000
     14       6.3371      0.00000

 k-point    24 :       0.4286    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.0025      2.00000
      2     -19.0025      2.00000
      3     -14.9303      2.00000
      4     -14.9303      2.00000
      5      -8.9041      2.00000
      6      -8.9041      2.00000
      7      -6.9016      2.00000
      8      -6.9016      2.00000
      9      -3.1569      2.00000
     10      -3.1569      2.00000
     11       4.7704      0.00000
     12       4.7704      0.00000
     13       6.7569      0.00000
     14       6.7569      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
 10.181  13.539  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.539  18.003  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.327   0.003   0.000   8.475  -0.005  -0.000
 -0.002  -0.002   0.003  -4.335  -0.000  -0.005   8.491   0.000
  0.000   0.000   0.000  -0.000  -4.336  -0.000   0.000   8.493
  0.018   0.023   8.475  -0.005  -0.000 -18.738   0.010   0.000
  0.005   0.007  -0.005   8.491   0.000   0.010 -18.770  -0.000
 -0.000  -0.000  -0.000   0.000   8.493   0.000  -0.000 -18.772
 total augmentation occupancy for first ion, spin component:           1
  7.192  -3.169  -0.112   0.007   0.000  -0.039  -0.005   0.000
 -3.169   1.498   0.155   0.024   0.000   0.029   0.005   0.000
 -0.112   0.155   1.600   0.031   0.000   0.126  -0.004   0.000
  0.007   0.024   0.031   1.447   0.000  -0.004   0.132   0.000
  0.000   0.000   0.000   0.000   1.494   0.000   0.000   0.137
 -0.039   0.029   0.126  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.132   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.137   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0199: real time    0.0200
    FORLOC:  cpu time    0.0027: real time    0.0027
    FORNL :  cpu time    0.0102: real time    0.0103
    STRESS:  cpu time    0.0886: real time    0.0891
    FORCOR:  cpu time    0.0219: real time    0.0221
    FORHAR:  cpu time    0.0063: real time    0.0063
    MIXING:  cpu time    0.0018: real time    0.0018
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.42375

 E6    (eV) :    -0.3079
 E8    (eV) :    -0.1158
 % E8        : 27.33
    FORVDW:  cpu time    0.0430: real time    0.0449

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    18.61931    18.61931    18.61931
  Ewald    1755.34968 -2369.65725  1723.83595    -0.00000     0.00000     0.00000
  Hartree  1815.44808 -1743.27227  1807.45298    -0.00000     0.00000     0.00000
  E(xc)     -79.46335   -80.34697   -79.46355    -0.00000     0.00000     0.00000
  Local   -3803.14373  3845.12214 -3769.49863     0.00000    -0.00000     0.00000
  n-local   -35.76350   -43.42684   -36.18730    -0.00000     0.00000     0.22712
  augment     1.21709     2.43110     1.36897     0.00000    -0.00000     0.00000
  Kinetic   327.26570   369.56488   333.40929     0.00000    -0.00000    -1.56410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42811    -0.08668    -0.43170     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89883    -1.05258    -0.89467     0.00000     0.00000     0.00000
  in kB     -15.05630   -17.63173   -14.98662     0.00000     0.00000     0.00000
  external pressure =      -15.89 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       95.65
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 10.000000000  4.019559860     0.420249298  0.100000000  0.248783458


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.304E-08 -.173E+03 -.748E+01   -.666E-07 0.179E+03 0.933E+01   -.487E-17 -.566E+01 -.177E+01   -.271E-14 -.288E-04 -.134E-05
   0.529E-07 0.173E+03 -.748E+01   0.666E-07 -.179E+03 0.933E+01   -.582E-17 0.566E+01 -.177E+01   -.259E-13 0.288E-04 -.134E-05
   0.637E-10 -.133E+03 -.102E+02   -.141E-08 0.138E+03 0.114E+02   0.522E-19 -.526E+01 -.129E+01   0.138E-14 0.146E-04 0.468E-05
   0.222E-07 0.133E+03 -.102E+02   0.141E-08 -.138E+03 0.114E+02   0.160E-21 0.526E+01 -.129E+01   -.241E-14 -.146E-04 0.468E-05
   0.165E-08 -.183E+03 0.131E+02   -.701E-07 0.207E+03 -.208E+02   0.160E-17 -.239E+02 0.769E+01   0.489E-14 0.273E-05 0.200E-05
   0.167E-06 0.183E+03 0.131E+02   0.701E-07 -.207E+03 -.208E+02   0.860E-18 0.239E+02 0.769E+01   0.101E-12 -.273E-05 0.200E-05
 -----------------------------------------------------------------------------------------------
   0.246E-06 0.501E-05 -.927E+01   0.218E-14 0.284E-13 0.711E-14   -.818E-17 0.000E+00 0.927E+01   0.760E-13 -.186E-10 0.107E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.38443      2.34553        -0.000000      0.156770      0.072939
      1.18977      9.61557      0.33575         0.000000     -0.156770      0.072939
      0.00000      1.47913      2.60717        -0.000000     -0.325372     -0.073466
      1.18977      8.52087      0.59739        -0.000000      0.325372     -0.073466
      0.00000      0.28453      0.86320         0.000000     -0.231388      0.000527
      1.18977      9.71547      2.87298         0.000000      0.231388      0.000527
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000137


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.34570325 eV

  energy  without entropy=      -41.34570325  energy(sigma->0) =      -41.34570325
  enthalpy is  TOTEN    =       -41.34564355 eV   P V=        0.00005970



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


    POTLOK:  cpu time    0.0218: real time    0.0219


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


     LOOP+:  cpu time    3.6111: real time    3.6375
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    40120. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2982. kBytes
   fftplans  :       1941. kBytes
   grid      :       3469. kBytes
   one-center:          3. kBytes
   wavefun   :       1725. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        4.247
                            User time (sec):        4.041
                          System time (sec):        0.206
                         Elapsed time (sec):        4.279
  
                   Maximum memory used (kb):       76828.
                   Average memory used (kb):           0.
  
                          Minor page faults:        19191
                          Major page faults:            0
                 Voluntary context switches:         1337
