 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  19:00:10
 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  0.863  0.000  0.211-   3 1.13   5 1.47   6 1.47   6 1.47
   2  0.363  0.500  0.211-   4 1.13   6 1.47   5 1.47   5 1.47
   3  0.863  0.000  0.352-   1 1.13
   4  0.363  0.500  0.352-   2 1.13
   5  0.529  0.000  0.147-   1 1.47   2 1.47   2 1.47
   6  0.029  0.500  0.147-   2 1.47   1 1.47   1 1.47
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     2.3843901157
 B/A-ratio  =     1.7318337819
 C/A-ratio  =     3.3551556632
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -2.3843901157,   0.0000000000)
 A2 = (  -4.1293673515,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  -8.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered orthorhombic cell.
 ALAT       =     2.3843901157
 B/A-ratio  =     1.7318337879
 C/A-ratio  =     3.3551556632
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  -8.0000000000)
 
   2 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  2 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.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered orthorhombic cell.
 ALAT       =     2.3843901157
 B/A-ratio  =     1.7318337879
 C/A-ratio  =     3.3551556632
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  -8.0000000000)
 
   2 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  2 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.


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

 
 

Automatic generation of k-mesh.
 generate k-points for:    4    7    2
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     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     24 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.142857  0.000000      2.000000
  0.250000  0.142857  0.000000      4.000000
  0.500000  0.142857  0.000000      2.000000
  0.000000  0.285714  0.000000      2.000000
  0.250000  0.285714  0.000000      4.000000
  0.500000  0.285714  0.000000      2.000000
  0.000000  0.428571  0.000000      2.000000
  0.250000  0.428571  0.000000      4.000000
  0.500000  0.428571  0.000000      2.000000
  0.000000  0.000000  0.500000      1.000000
  0.250000  0.000000  0.500000      2.000000
  0.500000  0.000000  0.500000      1.000000
  0.000000  0.142857  0.500000      2.000000
  0.250000  0.142857  0.500000      4.000000
  0.500000  0.142857  0.500000      2.000000
  0.000000  0.285714  0.500000      2.000000
  0.250000  0.285714  0.500000      4.000000
  0.500000  0.285714  0.500000      2.000000
  0.000000  0.428571  0.500000      2.000000
  0.250000  0.428571  0.500000      4.000000
  0.500000  0.428571  0.500000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.060542  0.000000  0.000000      2.000000
  0.121084  0.000000  0.000000      1.000000
  0.000000  0.059913  0.000000      2.000000
  0.060542  0.059913  0.000000      4.000000
  0.121084  0.059913  0.000000      2.000000
  0.000000  0.119827  0.000000      2.000000
  0.060542  0.119827  0.000000      4.000000
  0.121084  0.119827  0.000000      2.000000
  0.000000  0.179740  0.000000      2.000000
  0.060542  0.179740  0.000000      4.000000
  0.121084  0.179740  0.000000      2.000000
  0.000000  0.000000  0.062500      1.000000
  0.060542  0.000000  0.062500      2.000000
  0.121084  0.000000  0.062500      1.000000
  0.000000  0.059913  0.062500      2.000000
  0.060542  0.059913  0.062500      4.000000
  0.121084  0.059913  0.062500      2.000000
  0.000000  0.119827  0.062500      2.000000
  0.060542  0.119827  0.062500      4.000000
  0.121084  0.119827  0.062500      2.000000
  0.000000  0.179740  0.062500      2.000000
  0.060542  0.179740  0.062500      4.000000
  0.121084  0.179740  0.062500      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 =  76800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12196
   dimension x,y,z NGX =    40 NGY =   24 NGZ =   80
   dimension x,y,z NGXF=    80 NGYF=   48 NGZF=  160
   support grid    NGXF=    80 NGYF=   48 NGZF=  160
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.10, 16.73, 16.62 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.21, 33.47, 33.25 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

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

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.   9.52  5.50 18.45*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=  -0.390E-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.               =      13.13        88.59
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.036656  1.958995 14.621571  1.074655
  Thomas-Fermi vector in A             =   2.171057
 
 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 :       78.77
      direct lattice vectors                 reciprocal lattice vectors
     4.129367352  0.000000000  0.000000000     0.242167847  0.000000000  0.000000000
     0.000000000  2.384390116  0.000000000     0.000000000  0.419394458  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     4.129367352  2.384390116  8.000000000     0.242167847  0.419394458  0.125000000


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.018
   0.06054196  0.00000000  0.00000000       0.036
   0.12108392  0.00000000  0.00000000       0.018
   0.00000000  0.05991349  0.00000000       0.036
   0.06054196  0.05991349  0.00000000       0.071
   0.12108392  0.05991349  0.00000000       0.036
   0.00000000  0.11982699  0.00000000       0.036
   0.06054196  0.11982699  0.00000000       0.071
   0.12108392  0.11982699  0.00000000       0.036
   0.00000000  0.17974048  0.00000000       0.036
   0.06054196  0.17974048  0.00000000       0.071
   0.12108392  0.17974048  0.00000000       0.036
   0.00000000  0.00000000  0.06250000       0.018
   0.06054196  0.00000000  0.06250000       0.036
   0.12108392  0.00000000  0.06250000       0.018
   0.00000000  0.05991349  0.06250000       0.036
   0.06054196  0.05991349  0.06250000       0.071
   0.12108392  0.05991349  0.06250000       0.036
   0.00000000  0.11982699  0.06250000       0.036
   0.06054196  0.11982699  0.06250000       0.071
   0.12108392  0.11982699  0.06250000       0.036
   0.00000000  0.17974048  0.06250000       0.036
   0.06054196  0.17974048  0.06250000       0.071
   0.12108392  0.17974048  0.06250000       0.036
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.018
   0.25000000  0.00000000  0.00000000       0.036
   0.50000000  0.00000000  0.00000000       0.018
   0.00000000  0.14285714  0.00000000       0.036
   0.25000000  0.14285714  0.00000000       0.071
   0.50000000  0.14285714  0.00000000       0.036
   0.00000000  0.28571429  0.00000000       0.036
   0.25000000  0.28571429  0.00000000       0.071
   0.50000000  0.28571429  0.00000000       0.036
   0.00000000  0.42857143  0.00000000       0.036
   0.25000000  0.42857143  0.00000000       0.071
   0.50000000  0.42857143  0.00000000       0.036
   0.00000000  0.00000000  0.50000000       0.018
   0.25000000  0.00000000  0.50000000       0.036
   0.50000000  0.00000000  0.50000000       0.018
   0.00000000  0.14285714  0.50000000       0.036
   0.25000000  0.14285714  0.50000000       0.071
   0.50000000  0.14285714  0.50000000       0.036
   0.00000000  0.28571429  0.50000000       0.036
   0.25000000  0.28571429  0.50000000       0.071
   0.50000000  0.28571429  0.50000000       0.036
   0.00000000  0.42857143  0.50000000       0.036
   0.25000000  0.42857143  0.50000000       0.071
   0.50000000  0.42857143  0.50000000       0.036
 
 position of ions in fractional coordinates (direct lattice) 
   0.86282268  0.00000000  0.21058556
   0.36282268  0.50000000  0.21058556
   0.86281849  0.00000000  0.35234131
   0.36281846  0.50000000  0.35234131
   0.52948679  0.00000000  0.14689318
   0.02948679  0.50000000  0.14689318
 
 position of ions in cartesian coordinates  (Angst):
   3.56291180  0.00000000  1.68468448
   1.49822813  1.19219506  1.68468448
   3.56289452  0.00000000  2.81873046
   1.49821072  1.19219506  2.81873046
   2.18644548  0.00000000  1.17514541
   0.12176181  1.19219506  1.17514541
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    4097
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:    4079
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:    4048
 k-point  4 :   0.0000 0.1429 0.0000  plane waves:    4057
 k-point  5 :   0.2500 0.1429 0.0000  plane waves:    4058
 k-point  6 :   0.5000 0.1429 0.0000  plane waves:    4064
 k-point  7 :   0.0000 0.2857 0.0000  plane waves:    4053
 k-point  8 :   0.2500 0.2857 0.0000  plane waves:    4041
 k-point  9 :   0.5000 0.2857 0.0000  plane waves:    4050
 k-point 10 :   0.0000 0.4286 0.0000  plane waves:    4041
 k-point 11 :   0.2500 0.4286 0.0000  plane waves:    4030
 k-point 12 :   0.5000 0.4286 0.0000  plane waves:    4016
 k-point 13 :   0.0000 0.0000 0.5000  plane waves:    4024
 k-point 14 :   0.2500 0.0000 0.5000  plane waves:    4074
 k-point 15 :   0.5000 0.0000 0.5000  plane waves:    4060
 k-point 16 :   0.0000 0.1429 0.5000  plane waves:    4064
 k-point 17 :   0.2500 0.1429 0.5000  plane waves:    4064
 k-point 18 :   0.5000 0.1429 0.5000  plane waves:    4044
 k-point 19 :   0.0000 0.2857 0.5000  plane waves:    4056
 k-point 20 :   0.2500 0.2857 0.5000  plane waves:    4050
 k-point 21 :   0.5000 0.2857 0.5000  plane waves:    4040
 k-point 22 :   0.0000 0.4286 0.5000  plane waves:    4042
 k-point 23 :   0.2500 0.4286 0.5000  plane waves:    4026
 k-point 24 :   0.5000 0.4286 0.5000  plane waves:    3988

 maximum and minimum number of plane-waves per node :       534      474

 maximum number of plane-waves:      4097
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    5   IZMAX=   18
   IXMIN=  -10   IYMIN=   -5   IZMIN=  -18


 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    38302. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2436. kBytes
   fftplans  :       1584. kBytes
   grid      :       2866. kBytes
   one-center:          3. kBytes
   wavefun   :       1413. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 11   NGZ = 37
  (NGX  = 80   NGY  = 48   NGZ  =160)
  gives a total of   7733 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          800 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.413
 Maximum number of real-space cells 3x 5x 2
 Maximum number of reciprocal cells 3x 2x 5

    FEWALD:  cpu time    0.0015: real time    0.0015


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


    POTLOK:  cpu time    0.0181: real time    0.0206
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1121: real time    0.1166
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.1314: real time    0.1385

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.1613076E+03  (-0.1194439E+04)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.60915086
  Ewald energy   TEWEN  =       539.13167813
  -Hartree energ DENC   =     -1276.68110349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36783935
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000026
  eigenvalues    EBANDS =       -40.95806846
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       161.30757704 eV

  energy without entropy =      161.30757729  energy(sigma->0) =      161.30757717


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




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


     EDDAV:  cpu time    0.1267: real time    0.1271
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1269: real time    0.1272

 eigenvalue-minimisations  :   932
 total energy-change (2. order) :-0.1892814E+03  (-0.1794232E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.60915086
  Ewald energy   TEWEN  =       539.13167813
  -Hartree energ DENC   =     -1276.68110349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36783935
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -230.23950617
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -27.97386042 eV

  energy without entropy =      -27.97386042  energy(sigma->0) =      -27.97386042


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




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


     EDDAV:  cpu time    0.1217: real time    0.1221
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1219: real time    0.1223

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1486039E+02  (-0.1482062E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.60915086
  Ewald energy   TEWEN  =       539.13167813
  -Hartree energ DENC   =     -1276.68110349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36783935
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -245.09989156
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.83424581 eV

  energy without entropy =      -42.83424581  energy(sigma->0) =      -42.83424581


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




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


     EDDAV:  cpu time    0.1293: real time    0.1298
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1295: real time    0.1300

 eigenvalue-minimisations  :   962
 total energy-change (2. order) :-0.2113636E+00  (-0.2111144E+00)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.60915086
  Ewald energy   TEWEN  =       539.13167813
  -Hartree energ DENC   =     -1276.68110349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36783935
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -245.31125511
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.04560936 eV

  energy without entropy =      -43.04560936  energy(sigma->0) =      -43.04560936


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




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


     EDDAV:  cpu time    0.1255: real time    0.1260
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0194: real time    0.0200
    MIXING:  cpu time    0.0015: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.1466: real time    0.1482

 eigenvalue-minimisations  :   946
 total energy-change (2. order) :-0.4901069E-02  (-0.4899993E-02)
 number of electron      20.0000000 magnetization 
 augmentation part        0.7584157 magnetization 

 Broyden mixing:
  rms(total) = 0.10292E+01    rms(broyden)= 0.10292E+01
  rms(prec ) = 0.13620E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.60915086
  Ewald energy   TEWEN  =       539.13167813
  -Hartree energ DENC   =     -1276.68110349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36783935
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -245.31615618
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.05051043 eV

  energy without entropy =      -43.05051043  energy(sigma->0) =      -43.05051043


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




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


    POTLOK:  cpu time    0.0153: real time    0.0156
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1393: real time    0.1396
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0183: real time    0.0183
    MIXING:  cpu time    0.0014: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    0.1758: real time    0.1767

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.1628022E+01  (-0.3314318E+00)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6872221 magnetization 

 Broyden mixing:
  rms(total) = 0.54913E+00    rms(broyden)= 0.54913E+00
  rms(prec ) = 0.68140E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6303
  1.6303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.60915086
  Ewald energy   TEWEN  =       539.13167813
  -Hartree energ DENC   =     -1298.25408011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.62970848
  PAW double counting   =       989.50244307     -993.40903410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -223.00897105
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.42248844 eV

  energy without entropy =      -41.42248844  energy(sigma->0) =      -41.42248844


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




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


    POTLOK:  cpu time    0.0154: real time    0.0156
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1240: real time    0.1245
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0182: real time    0.0183
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.1601: real time    0.1609

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.3477168E+00  (-0.7532474E-01)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6747974 magnetization 

 Broyden mixing:
  rms(total) = 0.22822E+00    rms(broyden)= 0.22821E+00
  rms(prec ) = 0.26663E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7171
  1.1485  2.2857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.60915086
  Ewald energy   TEWEN  =       539.13167813
  -Hartree energ DENC   =     -1312.02786914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.47442229
  PAW double counting   =      1407.16309101    -1411.29600108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -209.50585994
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.07477160 eV

  energy without entropy =      -41.07477160  energy(sigma->0) =      -41.07477160


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




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


    POTLOK:  cpu time    0.0155: real time    0.0158
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1227: real time    0.1230
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0181: real time    0.0182
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.1588: real time    0.1594

 eigenvalue-minimisations  :   894
 total energy-change (2. order) : 0.2892863E-01  (-0.8257253E-02)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6737962 magnetization 

 Broyden mixing:
  rms(total) = 0.62837E-01    rms(broyden)= 0.62837E-01
  rms(prec ) = 0.81108E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6800
  2.3959  1.1271  1.5168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.60915086
  Ewald energy   TEWEN  =       539.13167813
  -Hartree energ DENC   =     -1317.12699950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.79947005
  PAW double counting   =      1679.93601650    -1684.15367320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -204.61810209
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.04584298 eV

  energy without entropy =      -41.04584298  energy(sigma->0) =      -41.04584298


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




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


    POTLOK:  cpu time    0.0154: real time    0.0157
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1306: real time    0.1310
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0183: real time    0.0184
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1667: real time    0.1674

 eigenvalue-minimisations  :   962
 total energy-change (2. order) : 0.6341765E-03  (-0.1167778E-02)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6721462 magnetization 

 Broyden mixing:
  rms(total) = 0.14969E-01    rms(broyden)= 0.14969E-01
  rms(prec ) = 0.29226E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6149
  2.4832  1.0445  1.0445  1.8872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.60915086
  Ewald energy   TEWEN  =       539.13167813
  -Hartree energ DENC   =     -1318.03186796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82761668
  PAW double counting   =      1739.43714305    -1743.65135302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -203.74419281
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.04520880 eV

  energy without entropy =      -41.04520880  energy(sigma->0) =      -41.04520880


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




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


    POTLOK:  cpu time    0.0154: real time    0.0156
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1363: real time    0.1367
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0195: real time    0.0196
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.1738: real time    0.1746

 eigenvalue-minimisations  :   894
 total energy-change (2. order) :-0.8752261E-03  (-0.1115014E-03)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6727835 magnetization 

 Broyden mixing:
  rms(total) = 0.69756E-02    rms(broyden)= 0.69755E-02
  rms(prec ) = 0.17898E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6669
  2.3119  2.3119  1.0592  1.0592  1.5923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.60915086
  Ewald energy   TEWEN  =       539.13167813
  -Hartree energ DENC   =     -1318.55127188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82773639
  PAW double counting   =      1751.66243610    -1755.87178342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -203.23064648
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.04608403 eV

  energy without entropy =      -41.04608403  energy(sigma->0) =      -41.04608403


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




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


    POTLOK:  cpu time    0.0188: real time    0.0191
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.1100: real time    0.1103
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0182: real time    0.0183
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.1488: real time    0.1494

 eigenvalue-minimisations  :   768
 total energy-change (2. order) :-0.8470484E-03  (-0.2101162E-03)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6726232 magnetization 

 Broyden mixing:
  rms(total) = 0.54680E-02    rms(broyden)= 0.54680E-02
  rms(prec ) = 0.83275E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7328
  3.1168  2.4856  1.6155  1.0769  1.0509  1.0509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.60915086
  Ewald energy   TEWEN  =       539.13167813
  -Hartree energ DENC   =     -1319.69756780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.83540109
  PAW double counting   =      1742.65649293    -1746.86281252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -202.09589004
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.04693107 eV

  energy without entropy =      -41.04693107  energy(sigma->0) =      -41.04693107


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




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


    POTLOK:  cpu time    0.0154: real time    0.0156
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1246: real time    0.1250
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0182: real time    0.0183
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.1607: real time    0.1614

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.2405968E-04  (-0.2576012E-04)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6722142 magnetization 

 Broyden mixing:
  rms(total) = 0.22851E-02    rms(broyden)= 0.22851E-02
  rms(prec ) = 0.37491E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8494
  2.9573  2.9573  2.0611  1.9321  1.0534  1.0534  0.9313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.60915086
  Ewald energy   TEWEN  =       539.13167813
  -Hartree energ DENC   =     -1319.81023779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.83896400
  PAW double counting   =      1744.60072889    -1748.80658606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -201.98722131
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.04690701 eV

  energy without entropy =      -41.04690701  energy(sigma->0) =      -41.04690701


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




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


    POTLOK:  cpu time    0.0155: real time    0.0157
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1065: real time    0.1067
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0182: real time    0.0182
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.1426: real time    0.1431

 eigenvalue-minimisations  :   756
 total energy-change (2. order) : 0.6668176E-07  (-0.1038745E-04)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6722318 magnetization 

 Broyden mixing:
  rms(total) = 0.14626E-02    rms(broyden)= 0.14626E-02
  rms(prec ) = 0.21270E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8082
  4.0902  2.5713  2.1336  1.5886  1.0737  0.9344  1.0371  1.0371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.60915086
  Ewald energy   TEWEN  =       539.13167813
  -Hartree energ DENC   =     -1319.94239307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.84008401
  PAW double counting   =      1742.39623898    -1746.60129858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -201.85698356
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.04690695 eV

  energy without entropy =      -41.04690695  energy(sigma->0) =      -41.04690695


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




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


    POTLOK:  cpu time    0.0153: real time    0.0155
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1282: real time    0.1285
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0182: real time    0.0182
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.1644: real time    0.1650

 eigenvalue-minimisations  :   942
 total energy-change (2. order) : 0.5561599E-05  (-0.1408590E-05)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6722135 magnetization 

 Broyden mixing:
  rms(total) = 0.73407E-03    rms(broyden)= 0.73407E-03
  rms(prec ) = 0.10938E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9338
  4.7723  2.7326  2.2772  1.9762  1.2756  1.2756  0.9607  1.0670  1.0670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.60915086
  Ewald energy   TEWEN  =       539.13167813
  -Hartree energ DENC   =     -1320.00171466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.84119134
  PAW double counting   =      1742.27811494    -1746.48372344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -201.79821484
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.04690139 eV

  energy without entropy =      -41.04690139  energy(sigma->0) =      -41.04690139


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




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


    POTLOK:  cpu time    0.0152: real time    0.0155
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1111: real time    0.1113
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0181: real time    0.0182
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.1472: real time    0.1478

 eigenvalue-minimisations  :   806
 total energy-change (2. order) : 0.1304095E-05  (-0.6007901E-06)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6722607 magnetization 

 Broyden mixing:
  rms(total) = 0.22264E-03    rms(broyden)= 0.22264E-03
  rms(prec ) = 0.37243E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9057
  4.8934  2.9387  2.5224  2.0591  1.5140  1.0958  1.0958  0.9213  1.0083  1.0083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.60915086
  Ewald energy   TEWEN  =       539.13167813
  -Hartree energ DENC   =     -1320.03287637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.84091621
  PAW double counting   =      1742.51507272    -1746.72100061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -201.76645730
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.04690008 eV

  energy without entropy =      -41.04690008  energy(sigma->0) =      -41.04690008


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




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


    POTLOK:  cpu time    0.0153: real time    0.0156
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1211: real time    0.1214
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0183: real time    0.0183
    MIXING:  cpu time    0.0017: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    0.1578: real time    0.1585

 eigenvalue-minimisations  :   894
 total energy-change (2. order) :-0.2416915E-06  (-0.1059160E-06)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6722334 magnetization 

 Broyden mixing:
  rms(total) = 0.22734E-03    rms(broyden)= 0.22734E-03
  rms(prec ) = 0.29057E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0307
  5.1846  3.4696  2.5625  2.5625  1.9158  1.2191  1.2191  1.2234  0.9246  1.0284
  1.0284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.60915086
  Ewald energy   TEWEN  =       539.13167813
  -Hartree energ DENC   =     -1320.05507548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.84149805
  PAW double counting   =      1742.74517943    -1746.95123598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -201.74471161
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.04690032 eV

  energy without entropy =      -41.04690032  energy(sigma->0) =      -41.04690032


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




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


    POTLOK:  cpu time    0.0154: real time    0.0156
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1110: real time    0.1113
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0183: real time    0.0183
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.1474: real time    0.1479

 eigenvalue-minimisations  :   778
 total energy-change (2. order) :-0.2713837E-06  (-0.5848801E-07)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6722267 magnetization 

 Broyden mixing:
  rms(total) = 0.50727E-04    rms(broyden)= 0.50725E-04
  rms(prec ) = 0.69152E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9830
  5.2727  3.9606  2.6898  2.4986  1.9321  1.2985  1.1809  1.1809  1.0251  1.0251
  0.8656  0.8656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.60915086
  Ewald energy   TEWEN  =       539.13167813
  -Hartree energ DENC   =     -1320.05637387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.84159162
  PAW double counting   =      1742.68822447    -1746.89410545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -201.74368262
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.04690060 eV

  energy without entropy =      -41.04690060  energy(sigma->0) =      -41.04690060


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




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


    POTLOK:  cpu time    0.0153: real time    0.0156
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1147: real time    0.1150
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1314: real time    0.1320

 eigenvalue-minimisations  :   814
 total energy-change (2. order) : 0.6005735E-08  (-0.2013504E-08)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6722267 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.60915086
  Ewald energy   TEWEN  =       539.13167813
  -Hartree energ DENC   =     -1320.05660144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.84159695
  PAW double counting   =      1742.69684427    -1746.90272432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -201.74346131
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.04690059 eV

  energy without entropy =      -41.04690059  energy(sigma->0) =      -41.04690059


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




 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 -57.4977       2 -57.4977       3 -38.5406       4 -38.5406       5 -70.2213
       6 -70.2213
 
 
 
 E-fermi :  -1.8274     XC(G=0):  -6.3362     alpha+bet : -5.4520


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.3579      2.00000
      2     -18.4254      2.00000
      3     -15.0804      2.00000
      4     -11.6909      2.00000
      5      -7.5838      2.00000
      6      -7.2977      2.00000
      7      -3.9714      2.00000
      8      -3.9704      2.00000
      9      -2.9003      2.00000
     10      -2.7628      2.00000
     11       3.4422      0.00000
     12       4.4990      0.00000
     13       5.3031      0.00000
     14       6.0705      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9586      2.00000
      2     -19.9449      2.00000
      3     -12.9553      2.00000
      4     -11.3063      2.00000
      5      -8.5278      2.00000
      6      -6.9372      2.00000
      7      -5.7741      2.00000
      8      -4.6551      2.00000
      9      -2.5263      2.00000
     10      -2.1985      2.00000
     11       3.7310      0.00000
     12       4.3447      0.00000
     13       5.8131      0.00000
     14       5.9479      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.7822      2.00000
      2     -21.7822      2.00000
      3     -10.3553      2.00000
      4     -10.3553      2.00000
      5      -9.1107      2.00000
      6      -9.1107      2.00000
      7      -5.9396      2.00000
      8      -5.9396      2.00000
      9      -2.0274      2.00000
     10      -2.0274      2.00000
     11       4.1471      0.00000
     12       4.1471      0.00000
     13       5.7361      0.00000
     14       5.7361      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -22.9668      2.00000
      2     -18.1193      2.00000
      3     -14.7915      2.00000
      4     -11.3141      2.00000
      5      -9.0440      2.00000
      6      -7.2481      2.00000
      7      -5.6850      2.00000
      8      -4.7207      2.00000
      9      -2.7063      2.00000
     10      -2.5268      2.00000
     11       3.7302      0.00000
     12       5.8147      0.00000
     13       5.9122      0.00000
     14       6.1556      0.00000

 k-point     5 :       0.2500    0.1429    0.0000
  band No.  band energies     occupation 
      1     -22.5707      2.00000
      2     -19.5954      2.00000
      3     -12.8086      2.00000
      4     -10.9459      2.00000
      5      -8.6710      2.00000
      6      -8.0868      2.00000
      7      -7.0183      2.00000
      8      -5.2973      2.00000
      9      -2.2953      2.00000
     10      -2.1662      2.00000
     11       3.9530      0.00000
     12       5.3712      0.00000
     13       6.0253      0.00000
     14       6.3410      0.00000

 k-point     6 :       0.5000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -21.4056      2.00000
      2     -21.4056      2.00000
      3     -10.2298      2.00000
      4     -10.2298      2.00000
      5      -9.1947      2.00000
      6      -9.1947      2.00000
      7      -7.1880      2.00000
      8      -7.1880      2.00000
      9      -1.9113      2.00000
     10      -1.9113      2.00000
     11       4.5255      0.00000
     12       4.5255      0.00000
     13       7.1994      0.00000
     14       7.1994      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -21.8135      2.00000
      2     -17.4188      2.00000
      3     -14.2669      2.00000
      4     -11.4433      2.00000
      5     -10.3330      2.00000
      6      -8.6463      2.00000
      7      -6.7767      2.00000
      8      -6.6454      2.00000
      9      -2.7171      2.00000
     10      -1.9903      2.00000
     11       4.3390      0.00000
     12       6.1323      0.00000
     13       6.9670      0.00000
     14       7.3296      0.00000

 k-point     8 :       0.2500    0.2857    0.0000
  band No.  band energies     occupation 
      1     -21.4307      2.00000
      2     -18.6456      2.00000
      3     -13.3480      2.00000
      4     -10.4641      2.00000
      5     -10.2508      2.00000
      6      -9.4793      2.00000
      7      -7.4817      2.00000
      8      -6.2229      2.00000
      9      -2.3809      2.00000
     10      -1.9753      2.00000
     11       4.1986      0.00000
     12       5.8202      0.00000
     13       6.2900      0.00000
     14       7.5724      0.00000

 k-point     9 :       0.5000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -20.3166      2.00000
      2     -20.3166      2.00000
      3     -11.9551      2.00000
      4     -11.9551      2.00000
      5      -8.7994      2.00000
      6      -8.7994      2.00000
      7      -7.6455      2.00000
      8      -7.6455      2.00000
      9      -2.0066      2.00000
     10      -2.0066      2.00000
     11       4.8295      0.00000
     12       4.8295      0.00000
     13       6.8252      0.00000
     14       6.8252      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -19.9899      2.00000
      2     -17.9219      2.00000
      3     -13.8749      2.00000
      4     -11.8355      2.00000
      5     -11.0366      2.00000
      6      -9.0351      2.00000
      7      -8.4221      2.00000
      8      -7.0367      2.00000
      9      -2.5846      2.00000
     10      -1.9954      2.00000
     11       5.4017      0.00000
     12       6.3113      0.00000
     13       7.8784      0.00000
     14       8.0344      0.00000

 k-point    11 :       0.2500    0.4286    0.0000
  band No.  band energies     occupation 
      1     -19.6627      2.00000
      2     -18.0556      2.00000
      3     -14.7064      2.00000
      4     -13.1086      2.00000
      5      -9.3805      2.00000
      6      -8.3553      2.00000
      7      -7.6502      2.00000
      8      -7.1979      2.00000
      9      -2.6944      2.00000
     10      -2.2252      2.00000
     11       4.9050      0.00000
     12       6.0810      0.00000
     13       6.8050      0.00000
     14       8.4311      0.00000

 k-point    12 :       0.5000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -18.8112      2.00000
      2     -18.8112      2.00000
      3     -14.5449      2.00000
      4     -14.5449      2.00000
      5      -7.8005      2.00000
      6      -7.8005      2.00000
      7      -7.3318      2.00000
      8      -7.3318      2.00000
      9      -2.6111      2.00000
     10      -2.6111      2.00000
     11       4.5961      0.00000
     12       4.5961      0.00000
     13       6.9884      0.00000
     14       6.9884      0.00000

 k-point    13 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.3579      2.00000
      2     -18.4254      2.00000
      3     -15.0804      2.00000
      4     -11.6912      2.00000
      5      -7.5839      2.00000
      6      -7.2977      2.00000
      7      -3.9713      2.00000
      8      -3.9703      2.00000
      9      -2.8764      2.00000
     10      -2.7628      2.00000
     11       2.9518      0.00000
     12       4.5010      0.00000
     13       6.0696      0.00000
     14       6.0715      0.00000

 k-point    14 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.9586      2.00000
      2     -19.9449      2.00000
      3     -12.9553      2.00000
      4     -11.3067      2.00000
      5      -8.5280      2.00000
      6      -6.9372      2.00000
      7      -5.7740      2.00000
      8      -4.6551      2.00000
      9      -2.5060      2.00000
     10      -2.1973      2.00000
     11       3.3612      0.00000
     12       4.3658      0.00000
     13       5.7459      0.00000
     14       6.2658      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.7822      2.00000
      2     -21.7822      2.00000
      3     -10.3556      2.00000
      4     -10.3556      2.00000
      5      -9.1108      2.00000
      6      -9.1108      2.00000
      7      -5.9396      2.00000
      8      -5.9396      2.00000
      9      -2.0180      2.00000
     10      -2.0180      2.00000
     11       4.1380      0.00000
     12       4.1380      0.00000
     13       5.4795      0.00000
     14       5.4795      0.00000

 k-point    16 :       0.0000    0.1429    0.5000
  band No.  band energies     occupation 
      1     -22.9668      2.00000
      2     -18.1193      2.00000
      3     -14.7915      2.00000
      4     -11.3144      2.00000
      5      -9.0440      2.00000
      6      -7.2482      2.00000
      7      -5.6849      2.00000
      8      -4.7206      2.00000
      9      -2.7064      2.00000
     10      -2.5064      2.00000
     11       3.3548      0.00000
     12       5.9157      0.00000
     13       5.9306      0.00000
     14       6.7876      0.00000

 k-point    17 :       0.2500    0.1429    0.5000
  band No.  band energies     occupation 
      1     -22.5707      2.00000
      2     -19.5954      2.00000
      3     -12.8086      2.00000
      4     -10.9463      2.00000
      5      -8.6710      2.00000
      6      -8.0869      2.00000
      7      -7.0183      2.00000
      8      -5.2973      2.00000
      9      -2.2788      2.00000
     10      -2.1654      2.00000
     11       3.7115      0.00000
     12       5.4088      0.00000
     13       5.7472      0.00000
     14       7.2463      0.00000

 k-point    18 :       0.5000    0.1429    0.5000
  band No.  band energies     occupation 
      1     -21.4056      2.00000
      2     -21.4056      2.00000
      3     -10.2299      2.00000
      4     -10.2299      2.00000
      5      -9.1948      2.00000
      6      -9.1948      2.00000
      7      -7.1880      2.00000
      8      -7.1880      2.00000
      9      -1.9043      2.00000
     10      -1.9043      2.00000
     11       4.5243      0.00000
     12       4.5243      0.00000
     13       6.7034      0.00000
     14       6.7034      0.00000

 k-point    19 :       0.0000    0.2857    0.5000
  band No.  band energies     occupation 
      1     -21.8135      2.00000
      2     -17.4188      2.00000
      3     -14.2670      2.00000
      4     -11.4433      2.00000
      5     -10.3333      2.00000
      6      -8.6464      2.00000
      7      -6.7768      2.00000
      8      -6.6454      2.00000
      9      -2.7171      2.00000
     10      -1.9804      2.00000
     11       4.2795      0.00000
     12       6.1288      0.00000
     13       6.4152      0.00000
     14       7.7763      0.00000

 k-point    20 :       0.2500    0.2857    0.5000
  band No.  band energies     occupation 
      1     -21.4307      2.00000
      2     -18.6456      2.00000
      3     -13.3480      2.00000
      4     -10.4642      2.00000
      5     -10.2507      2.00000
      6      -9.4795      2.00000
      7      -7.4818      2.00000
      8      -6.2229      2.00000
      9      -2.3807      2.00000
     10      -1.9685      2.00000
     11       4.2265      0.00000
     12       5.6153      0.00000
     13       6.2993      0.00000
     14       7.6267      0.00000

 k-point    21 :       0.5000    0.2857    0.5000
  band No.  band energies     occupation 
      1     -20.3166      2.00000
      2     -20.3166      2.00000
      3     -11.9551      2.00000
      4     -11.9551      2.00000
      5      -8.7996      2.00000
      6      -8.7996      2.00000
      7      -7.6455      2.00000
      8      -7.6455      2.00000
      9      -2.0045      2.00000
     10      -2.0045      2.00000
     11       4.8745      0.00000
     12       4.8745      0.00000
     13       6.7391      0.00000
     14       6.7391      0.00000

 k-point    22 :       0.0000    0.4286    0.5000
  band No.  band energies     occupation 
      1     -19.9898      2.00000
      2     -17.9219      2.00000
      3     -13.8749      2.00000
      4     -11.8354      2.00000
      5     -11.0366      2.00000
      6      -9.0352      2.00000
      7      -8.4222      2.00000
      8      -7.0367      2.00000
      9      -2.5845      2.00000
     10      -1.9939      2.00000
     11       5.4485      0.00000
     12       6.3065      0.00000
     13       7.9285      0.00000
     14       8.0849      0.00000

 k-point    23 :       0.2500    0.4286    0.5000
  band No.  band energies     occupation 
      1     -19.6627      2.00000
      2     -18.0556      2.00000
      3     -14.7064      2.00000
      4     -13.1086      2.00000
      5      -9.3805      2.00000
      6      -8.3554      2.00000
      7      -7.6502      2.00000
      8      -7.1980      2.00000
      9      -2.6945      2.00000
     10      -2.2243      2.00000
     11       4.9325      0.00000
     12       6.0838      0.00000
     13       6.8036      0.00000
     14       8.4488      0.00000

 k-point    24 :       0.5000    0.4286    0.5000
  band No.  band energies     occupation 
      1     -18.8112      2.00000
      2     -18.8112      2.00000
      3     -14.5449      2.00000
      4     -14.5449      2.00000
      5      -7.8006      2.00000
      6      -7.8006      2.00000
      7      -7.3318      2.00000
      8      -7.3318      2.00000
      9      -2.6110      2.00000
     10      -2.6110      2.00000
     11       4.6013      0.00000
     12       4.6013      0.00000
     13       7.0214      0.00000
     14       7.0214      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
 10.162  13.513  -0.000  -0.005   0.000   0.000   0.014  -0.000
 13.513  17.967  -0.000  -0.006   0.000   0.000   0.018  -0.000
 -0.000  -0.000  -4.317  -0.000   0.000   8.455   0.000  -0.000
 -0.005  -0.006  -0.000  -4.309   0.000   0.000   8.440  -0.000
  0.000   0.000   0.000   0.000  -4.317  -0.000  -0.000   8.455
  0.000   0.000   8.455   0.000  -0.000 -18.696  -0.000   0.000
  0.014   0.018   0.000   8.440  -0.000  -0.000 -18.667   0.000
 -0.000  -0.000  -0.000  -0.000   8.455   0.000   0.000 -18.696
 total augmentation occupancy for first ion, spin component:           1
  7.282  -3.221   0.000  -0.081  -0.000   0.000  -0.035  -0.000
 -3.221   1.524   0.000   0.128   0.000   0.000   0.027   0.000
  0.000   0.000   1.503   0.000   0.000   0.137   0.000   0.000
 -0.081   0.128   0.000   1.569   0.000   0.000   0.125   0.000
 -0.000   0.000   0.000   0.000   1.503   0.000   0.000   0.137
  0.000   0.000   0.137   0.000   0.000   0.015   0.000   0.000
 -0.035   0.027   0.000   0.125   0.000   0.000   0.011   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    0.0197: real time    0.0198
    FORLOC:  cpu time    0.0023: real time    0.0023
    FORNL :  cpu time    0.0084: real time    0.0087
    STRESS:  cpu time    0.0675: real time    0.0681
    FORCOR:  cpu time    0.0170: real time    0.0172
    FORHAR:  cpu time    0.0050: real time    0.0052
    MIXING:  cpu time    0.0013: real time    0.0013
    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)   -0.43085

 E6    (eV) :    -0.3148
 E8    (eV) :    -0.1161
 % E8        : 26.94
    FORVDW:  cpu time    0.0496: real time    0.0515

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    22.60915    22.60915    22.60915
  Ewald    1188.60649  1188.57624 -1838.05146    -0.00000     0.00000     0.02535
  Hartree  1259.50495  1259.49334 -1198.94143    -0.00000     0.00000     0.00591
  E(xc)     -79.33341   -79.33349   -80.34591    -0.00000     0.00000     0.00011
  Local   -2685.53380 -2685.50769  2761.12650    -0.00000     0.00000    -0.02946
  n-local   -35.00982   -35.00958   -43.33271     0.18809     0.11542    -0.00068
  augment     1.15674     1.15710     2.45671    -0.00000     0.00000     0.00000
  Kinetic   327.48544   327.48614   373.55140    -2.04998    -1.01352     0.00006
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.43170    -0.43170    -0.09246    -0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.94596    -0.96048    -1.02021     0.00000     0.00000     0.00129
  in kB     -19.24116   -19.53664   -20.75158     0.00000     0.00000     0.02625
  external pressure =      -19.84 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       78.77
      direct lattice vectors                 reciprocal lattice vectors
     4.129367352  0.000000000  0.000000000     0.242167847  0.000000000  0.000000000
     0.000000000  2.384390116  0.000000000     0.000000000  0.419394458  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     4.129367352  2.384390116  8.000000000     0.242167847  0.419394458  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.286E-01 -.146E-08 -.998E+02   0.243E-01 0.334E-07 0.104E+03   0.442E-02 -.209E-16 -.484E+01   0.230E-05 -.143E-12 -.162E-03
   -.286E-01 -.265E-07 -.998E+02   0.244E-01 -.334E-07 0.104E+03   0.442E-02 -.169E-16 -.484E+01   0.230E-05 0.255E-12 -.162E-03
   -.339E-04 -.361E-10 -.116E+03   0.163E-03 0.947E-09 0.121E+03   0.188E-03 -.834E-18 -.514E+01   0.137E-06 -.179E-13 0.629E-04
   -.251E-04 -.107E-07 -.116E+03   0.162E-03 -.947E-09 0.121E+03   0.188E-03 0.441E-18 -.514E+01   0.137E-06 0.214E-13 0.629E-04
   0.238E-01 -.831E-09 0.194E+03   -.245E-01 0.349E-07 -.225E+03   0.243E-03 -.329E-17 0.311E+02   -.106E-04 -.223E-12 -.319E-03
   0.238E-01 -.835E-07 0.194E+03   -.245E-01 -.349E-07 -.225E+03   0.243E-03 -.202E-17 0.311E+02   -.106E-04 0.932E-14 -.319E-03
 -----------------------------------------------------------------------------------------------
   -.955E-02 -.123E-06 -.422E+02   -.316E-15 0.635E-14 -.284E-13   0.969E-02 -.434E-16 0.422E+02   -.164E-04 -.992E-13 -.836E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.56291      0.00000      1.68468         0.000151     -0.000000     -0.537117
      1.49823      1.19220      1.68468         0.000151     -0.000000     -0.537117
      3.56289      0.00000      2.81873         0.000299     -0.000000     -0.079141
      1.49821      1.19220      2.81873         0.000299     -0.000000     -0.079141
      2.18645      0.00000      1.17515        -0.000451      0.000000      0.616258
      0.12176      1.19220      1.17515        -0.000451      0.000000      0.616258
 -----------------------------------------------------------------------------------
    total drift:                                0.000128     -0.000000     -0.000263


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.47775402 eV

  energy  without entropy=      -41.47775402  energy(sigma->0) =      -41.47775402
  enthalpy is  TOTEN    =       -41.47770486 eV   P V=        0.00004916



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


    POTLOK:  cpu time    0.0171: real time    0.0172


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


     LOOP+:  cpu time    2.8869: real time    2.9163
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    38302. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2436. kBytes
   fftplans  :       1584. kBytes
   grid      :       2866. kBytes
   one-center:          3. kBytes
   wavefun   :       1413. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        3.539
                            User time (sec):        3.335
                          System time (sec):        0.204
                         Elapsed time (sec):        3.620
  
                   Maximum memory used (kb):       75636.
                   Average memory used (kb):           0.
  
                          Minor page faults:        16110
                          Major page faults:            0
                 Voluntary context switches:         2738
