 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  0.168-   3 1.13   5 1.47   6 1.47   6 1.47
   2  0.363  0.500  0.168-   4 1.13   6 1.47   5 1.47   5 1.47
   3  0.863  0.000  0.282-   1 1.13
   4  0.363  0.500  0.282-   2 1.13
   5  0.529  0.000  0.118-   1 1.47   2 1.47   2 1.47
   6  0.029  0.500  0.118-   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  =     4.1939445790
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -2.3843901157,   0.0000000000)
 A2 = (  -4.1293673515,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -10.0000000000)


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  =     4.1939445790
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -10.0000000000)
 
   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  =     4.1939445790
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -10.0000000000)
 
   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     0.000001     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  0.050000      1.000000
  0.060542  0.000000  0.050000      2.000000
  0.121084  0.000000  0.050000      1.000000
  0.000000  0.059913  0.050000      2.000000
  0.060542  0.059913  0.050000      4.000000
  0.121084  0.059913  0.050000      2.000000
  0.000000  0.119827  0.050000      2.000000
  0.060542  0.119827  0.050000      4.000000
  0.121084  0.119827  0.050000      2.000000
  0.000000  0.179740  0.050000      2.000000
  0.060542  0.179740  0.050000      4.000000
  0.121084  0.179740  0.050000      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=  11716
   dimension x,y,z NGX =    40 NGY =   24 NGZ =   96
   dimension x,y,z NGXF=    80 NGYF=   48 NGZF=  192
   support grid    NGXF=    80 NGYF=   48 NGZF=  192
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.10, 16.73, 15.96 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.21, 33.47, 31.92 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 23.06*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.               =      16.41       110.74
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.962346  1.818570 12.600488  0.926110
  Thomas-Fermi vector in A             =   2.091797
 
 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 :       98.46
      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 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
     4.129367352  2.384390116 10.000000000     0.242167847  0.419394458  0.100000000


 
 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  0.05000000       0.018
   0.06054196  0.00000000  0.05000000       0.036
   0.12108392  0.00000000  0.05000000       0.018
   0.00000000  0.05991349  0.05000000       0.036
   0.06054196  0.05991349  0.05000000       0.071
   0.12108392  0.05991349  0.05000000       0.036
   0.00000000  0.11982699  0.05000000       0.036
   0.06054196  0.11982699  0.05000000       0.071
   0.12108392  0.11982699  0.05000000       0.036
   0.00000000  0.17974048  0.05000000       0.036
   0.06054196  0.17974048  0.05000000       0.071
   0.12108392  0.17974048  0.05000000       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  0.16846845
   0.36282268  0.50000000  0.16846845
   0.86281849  0.00000000  0.28187305
   0.36281846  0.50000000  0.28187305
   0.52948679  0.00000000  0.11751454
   0.02948679  0.50000000  0.11751454
 
 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:    5075
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:    5091
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:    5076
 k-point  4 :   0.0000 0.1429 0.0000  plane waves:    5079
 k-point  5 :   0.2500 0.1429 0.0000  plane waves:    5078
 k-point  6 :   0.5000 0.1429 0.0000  plane waves:    5060
 k-point  7 :   0.0000 0.2857 0.0000  plane waves:    5041
 k-point  8 :   0.2500 0.2857 0.0000  plane waves:    5055
 k-point  9 :   0.5000 0.2857 0.0000  plane waves:    5058
 k-point 10 :   0.0000 0.4286 0.0000  plane waves:    5043
 k-point 11 :   0.2500 0.4286 0.0000  plane waves:    5036
 k-point 12 :   0.5000 0.4286 0.0000  plane waves:    5000
 k-point 13 :   0.0000 0.0000 0.5000  plane waves:    5058
 k-point 14 :   0.2500 0.0000 0.5000  plane waves:    5088
 k-point 15 :   0.5000 0.0000 0.5000  plane waves:    5084
 k-point 16 :   0.0000 0.1429 0.5000  plane waves:    5090
 k-point 17 :   0.2500 0.1429 0.5000  plane waves:    5086
 k-point 18 :   0.5000 0.1429 0.5000  plane waves:    5056
 k-point 19 :   0.0000 0.2857 0.5000  plane waves:    5052
 k-point 20 :   0.2500 0.2857 0.5000  plane waves:    5056
 k-point 21 :   0.5000 0.2857 0.5000  plane waves:    5052
 k-point 22 :   0.0000 0.4286 0.5000  plane waves:    5064
 k-point 23 :   0.2500 0.4286 0.5000  plane waves:    5036
 k-point 24 :   0.5000 0.4286 0.5000  plane waves:    4996

 maximum and minimum number of plane-waves per node :       651      612

 maximum number of plane-waves:      5091
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    5   IZMAX=   23
   IXMIN=  -10   IYMIN=   -5   IZMIN=  -23


 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    40118. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3029. kBytes
   fftplans  :       1900. kBytes
   grid      :       3434. kBytes
   one-center:          3. kBytes
   wavefun   :       1752. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 11   NGZ = 47
  (NGX  = 80   NGY  = 48   NGZ  =192)
  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          774 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.384
 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    0.0214: real time    0.0241
    SETDIJ:  cpu time    0.0006: real time    0.0008
     EDDAV:  cpu time    0.1420: real time    0.1454
       DOS:  cpu time    0.0006: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.1647: real time    0.1711

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.1731480E+03  (-0.1138754E+04)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.08732069
  Ewald energy   TEWEN  =      1129.83101927
  -Hartree energ DENC   =     -1840.66458176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36779109
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00053048
  eigenvalues    EBANDS =       -51.31109330
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       173.14800640 eV

  energy without entropy =      173.14853689  energy(sigma->0) =      173.14827165


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




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


     EDDAV:  cpu time    0.1674: real time    0.1678
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1675: real time    0.1680

 eigenvalue-minimisations  :   942
 total energy-change (2. order) :-0.1975820E+03  (-0.1850303E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.08732069
  Ewald energy   TEWEN  =      1129.83101927
  -Hartree energ DENC   =     -1840.66458176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36779109
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -248.89363040
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.43400021 eV

  energy without entropy =      -24.43400021  energy(sigma->0) =      -24.43400021


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




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


     EDDAV:  cpu time    0.1582: real time    0.1589
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1584: real time    0.1590

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1831327E+02  (-0.1826366E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.08732069
  Ewald energy   TEWEN  =      1129.83101927
  -Hartree energ DENC   =     -1840.66458176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36779109
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.20689974
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.74726955 eV

  energy without entropy =      -42.74726955  energy(sigma->0) =      -42.74726955


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




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


     EDDAV:  cpu time    0.1740: real time    0.1747
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1742: real time    0.1749

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2962001E+00  (-0.2955819E+00)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.08732069
  Ewald energy   TEWEN  =      1129.83101927
  -Hartree energ DENC   =     -1840.66458176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36779109
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.50309987
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.04346968 eV

  energy without entropy =      -43.04346968  energy(sigma->0) =      -43.04346968


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




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


     EDDAV:  cpu time    0.1604: real time    0.1610
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0242: real time    0.0247
    MIXING:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.1865: real time    0.1879

 eigenvalue-minimisations  :   922
 total energy-change (2. order) :-0.6912787E-02  (-0.6911116E-02)
 number of electron      20.0000003 magnetization 
 augmentation part        0.7583525 magnetization 

 Broyden mixing:
  rms(total) = 0.10293E+01    rms(broyden)= 0.10293E+01
  rms(prec ) = 0.12568E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.08732069
  Ewald energy   TEWEN  =      1129.83101927
  -Hartree energ DENC   =     -1840.66458176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36779109
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.51001265
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.05038246 eV

  energy without entropy =      -43.05038246  energy(sigma->0) =      -43.05038246


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




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


    POTLOK:  cpu time    0.0183: real time    0.0186
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1807: real time    0.1811
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0228: real time    0.0230
    MIXING:  cpu time    0.0016: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.2251: real time    0.2263

 eigenvalue-minimisations  :  1044
 total energy-change (2. order) : 0.1630559E+01  (-0.3326961E+00)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6871716 magnetization 

 Broyden mixing:
  rms(total) = 0.54919E+00    rms(broyden)= 0.54919E+00
  rms(prec ) = 0.63976E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6334
  1.6334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.08732069
  Ewald energy   TEWEN  =      1129.83101927
  -Hartree energ DENC   =     -1862.30086917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.62690303
  PAW double counting   =       989.59666499     -993.50325248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -245.13422630
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.41982370 eV

  energy without entropy =      -41.41982370  energy(sigma->0) =      -41.41982370


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




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


    POTLOK:  cpu time    0.0183: real time    0.0186
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1586: real time    0.1590
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0227: real time    0.0227
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.2025: real time    0.2033

 eigenvalue-minimisations  :   906
 total energy-change (2. order) : 0.3560291E+00  (-0.7778545E-01)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6744335 magnetization 

 Broyden mixing:
  rms(total) = 0.22411E+00    rms(broyden)= 0.22411E+00
  rms(prec ) = 0.25186E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7188
  1.1515  2.2860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.08732069
  Ewald energy   TEWEN  =      1129.83101927
  -Hartree energ DENC   =     -1876.46420931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.48399191
  PAW double counting   =      1413.87494924    -1418.01112940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -231.24235328
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.06379460 eV

  energy without entropy =      -41.06379460  energy(sigma->0) =      -41.06379460


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




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


    POTLOK:  cpu time    0.0179: real time    0.0182
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1655: real time    0.1659
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0267: real time    0.0268
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    0.2133: real time    0.2140

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.3474280E-01  (-0.8119806E-02)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6736464 magnetization 

 Broyden mixing:
  rms(total) = 0.61815E-01    rms(broyden)= 0.61815E-01
  rms(prec ) = 0.80333E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6851
  2.4028  1.1296  1.5228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.08732069
  Ewald energy   TEWEN  =      1129.83101927
  -Hartree energ DENC   =     -1881.68144963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.79938764
  PAW double counting   =      1683.92420391    -1688.14277616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -226.22337379
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.02905180 eV

  energy without entropy =      -41.02905180  energy(sigma->0) =      -41.02905180


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




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


    POTLOK:  cpu time    0.0188: real time    0.0191
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1783: real time    0.1787
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0233: real time    0.0235
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.2233: real time    0.2242

 eigenvalue-minimisations  :  1036
 total energy-change (2. order) : 0.4323811E-02  (-0.1260884E-02)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6719273 magnetization 

 Broyden mixing:
  rms(total) = 0.15912E-01    rms(broyden)= 0.15912E-01
  rms(prec ) = 0.35097E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6200
  2.4857  1.0462  1.0462  1.9019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.08732069
  Ewald energy   TEWEN  =      1129.83101927
  -Hartree energ DENC   =     -1882.82819511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82295649
  PAW double counting   =      1740.47809807    -1744.69227798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -225.10026570
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.02472799 eV

  energy without entropy =      -41.02472799  energy(sigma->0) =      -41.02472799


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




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


    POTLOK:  cpu time    0.0180: real time    0.0182
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1638: real time    0.1643
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0246: real time    0.0246
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.2092: real time    0.2101

 eigenvalue-minimisations  :   906
 total energy-change (2. order) :-0.6214083E-04  (-0.1559279E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6725236 magnetization 

 Broyden mixing:
  rms(total) = 0.84384E-02    rms(broyden)= 0.84384E-02
  rms(prec ) = 0.24477E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6823
  2.3457  2.3457  1.0577  1.0577  1.6044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.08732069
  Ewald energy   TEWEN  =      1129.83101927
  -Hartree energ DENC   =     -1883.62820570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81998224
  PAW double counting   =      1752.64587860    -1756.85422225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -224.30317926
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.02479013 eV

  energy without entropy =      -41.02479013  energy(sigma->0) =      -41.02479013


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




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


    POTLOK:  cpu time    0.0185: real time    0.0188
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1472: real time    0.1476
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0228: real time    0.0229
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.1914: real time    0.1921

 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.2694116E-02  (-0.6596240E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6720515 magnetization 

 Broyden mixing:
  rms(total) = 0.78781E-02    rms(broyden)= 0.78780E-02
  rms(prec ) = 0.11485E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7651
  3.3009  2.5031  1.5992  1.0873  1.0499  1.0499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.08732069
  Ewald energy   TEWEN  =      1129.83101927
  -Hartree energ DENC   =     -1885.77755076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82785094
  PAW double counting   =      1740.74602818    -1744.95047010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -222.16829874
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.02748424 eV

  energy without entropy =      -41.02748424  energy(sigma->0) =      -41.02748424


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




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


    POTLOK:  cpu time    0.0184: real time    0.0187
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1604: real time    0.1608
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0227: real time    0.0228
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.2045: real time    0.2052

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.3125228E-03  (-0.5372084E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6715179 magnetization 

 Broyden mixing:
  rms(total) = 0.33598E-02    rms(broyden)= 0.33598E-02
  rms(prec ) = 0.58441E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9538
  3.7023  2.8760  2.2377  1.8227  1.0484  1.0484  0.9410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.08732069
  Ewald energy   TEWEN  =      1129.83101927
  -Hartree energ DENC   =     -1885.96542620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.83068699
  PAW double counting   =      1743.83501820    -1748.03864302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -221.98438898
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.02779677 eV

  energy without entropy =      -41.02779677  energy(sigma->0) =      -41.02779677


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




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


    POTLOK:  cpu time    0.0185: real time    0.0188
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1460: real time    0.1464
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0227: real time    0.0228
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.1901: real time    0.1908

 eigenvalue-minimisations  :   810
 total energy-change (2. order) :-0.8058304E-03  (-0.3182372E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6715291 magnetization 

 Broyden mixing:
  rms(total) = 0.25455E-02    rms(broyden)= 0.25455E-02
  rms(prec ) = 0.35900E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9341
  4.9929  2.6103  2.2334  1.5990  1.0345  1.0345  1.0670  0.9012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.08732069
  Ewald energy   TEWEN  =      1129.83101927
  -Hartree energ DENC   =     -1886.25000421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82986468
  PAW double counting   =      1740.87481971    -1745.07760868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -221.70063034
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.02860260 eV

  energy without entropy =      -41.02860260  energy(sigma->0) =      -41.02860260


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




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


    POTLOK:  cpu time    0.0186: real time    0.0189
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1536: real time    0.1540
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0228: real time    0.0228
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.1978: real time    0.1986

 eigenvalue-minimisations  :   870
 total energy-change (2. order) :-0.5319996E-04  (-0.4670932E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6715227 magnetization 

 Broyden mixing:
  rms(total) = 0.12969E-02    rms(broyden)= 0.12969E-02
  rms(prec ) = 0.20816E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0872
  6.0999  2.7490  2.3075  1.9832  1.2425  1.2425  0.9844  1.0878  1.0878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.08732069
  Ewald energy   TEWEN  =      1129.83101927
  -Hartree energ DENC   =     -1886.36876888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.83137417
  PAW double counting   =      1740.81960721    -1745.02319408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -221.58263046
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.02865580 eV

  energy without entropy =      -41.02865580  energy(sigma->0) =      -41.02865580


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




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


    POTLOK:  cpu time    0.0184: real time    0.0187
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1593: real time    0.1597
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0249: real time    0.0249
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.2057: real time    0.2064

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1202090E-03  (-0.2574754E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6715866 magnetization 

 Broyden mixing:
  rms(total) = 0.41375E-03    rms(broyden)= 0.41375E-03
  rms(prec ) = 0.87385E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0885
  6.2972  3.1518  2.5714  2.1020  1.5749  1.0973  1.0973  0.9451  1.0240  1.0240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.08732069
  Ewald energy   TEWEN  =      1129.83101927
  -Hartree energ DENC   =     -1886.46573315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.83073619
  PAW double counting   =      1741.47616768    -1745.68033036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -221.48457261
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.02877601 eV

  energy without entropy =      -41.02877601  energy(sigma->0) =      -41.02877601


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




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


    POTLOK:  cpu time    0.0185: real time    0.0188
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1569: real time    0.1574
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0228: real time    0.0229
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.2017: real time    0.2026

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1493308E-04  (-0.5921187E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6715453 magnetization 

 Broyden mixing:
  rms(total) = 0.54453E-03    rms(broyden)= 0.54453E-03
  rms(prec ) = 0.74072E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2574
  6.7925  3.9896  2.7577  2.6581  1.9446  1.3887  1.1541  1.1541  0.9322  1.0299
  1.0299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.08732069
  Ewald energy   TEWEN  =      1129.83101927
  -Hartree energ DENC   =     -1886.55060854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.83195358
  PAW double counting   =      1741.98539890    -1746.18971763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -221.40077348
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.02879094 eV

  energy without entropy =      -41.02879094  energy(sigma->0) =      -41.02879094


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




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


    POTLOK:  cpu time    0.0185: real time    0.0187
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1477: real time    0.1481
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0227: real time    0.0227
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    0.1919: real time    0.1926

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.1419619E-04  (-0.7020511E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6715414 magnetization 

 Broyden mixing:
  rms(total) = 0.19683E-03    rms(broyden)= 0.19683E-03
  rms(prec ) = 0.24570E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2497
  6.7774  5.0742  2.8226  2.5098  1.9486  1.4463  1.1706  1.1706  1.0942  0.9654
  1.0083  1.0083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.08732069
  Ewald energy   TEWEN  =      1129.83101927
  -Hartree energ DENC   =     -1886.57894463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.83234544
  PAW double counting   =      1741.64911873    -1745.85294117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -221.37333974
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.02880514 eV

  energy without entropy =      -41.02880514  energy(sigma->0) =      -41.02880514


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




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


    POTLOK:  cpu time    0.0185: real time    0.0188
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1596: real time    0.1600
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0243: real time    0.0243
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    0.2057: real time    0.2064

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.2565361E-05  (-0.4468684E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6715388 magnetization 

 Broyden mixing:
  rms(total) = 0.12616E-03    rms(broyden)= 0.12616E-03
  rms(prec ) = 0.15429E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3864
  7.4725  5.8275  3.0951  2.6549  2.4815  1.9392  1.2497  1.2497  1.0802  1.0802
  1.0228  0.9347  0.9347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.08732069
  Ewald energy   TEWEN  =      1129.83101927
  -Hartree energ DENC   =     -1886.58618770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.83250347
  PAW double counting   =      1741.69037174    -1745.89427584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -221.36617560
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.02880770 eV

  energy without entropy =      -41.02880770  energy(sigma->0) =      -41.02880770


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




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


    POTLOK:  cpu time    0.0200: real time    0.0202
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1590: real time    0.1593
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0227: real time    0.0228
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    0.2043: real time    0.2050

 eigenvalue-minimisations  :   886
 total energy-change (2. order) :-0.1177745E-05  (-0.4107169E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6715453 magnetization 

 Broyden mixing:
  rms(total) = 0.22097E-04    rms(broyden)= 0.22096E-04
  rms(prec ) = 0.27668E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2916
  7.5820  5.8259  3.1696  2.6251  2.4360  1.9319  1.2356  1.2356  1.1509  1.0206
  1.0206  0.9820  0.9820  0.8838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.08732069
  Ewald energy   TEWEN  =      1129.83101927
  -Hartree energ DENC   =     -1886.58965908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.83251764
  PAW double counting   =      1741.63353663    -1745.83751434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -221.36264596
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.02880888 eV

  energy without entropy =      -41.02880888  energy(sigma->0) =      -41.02880888


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




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time    0.0185: real time    0.0188
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1341: real time    0.1344
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0228: real time    0.0228
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    0.1785: real time    0.1792

 eigenvalue-minimisations  :   702
 total energy-change (2. order) :-0.1060630E-07  (-0.6584180E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6715438 magnetization 

 Broyden mixing:
  rms(total) = 0.13050E-04    rms(broyden)= 0.13050E-04
  rms(prec ) = 0.15518E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3054
  7.7004  5.8433  3.3462  2.7150  2.4043  2.0814  1.8700  1.3006  1.3006  1.0777
  1.0777  1.0141  0.9800  0.9348  0.9348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.08732069
  Ewald energy   TEWEN  =      1129.83101927
  -Hartree energ DENC   =     -1886.59075800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.83253351
  PAW double counting   =      1741.63407891    -1745.83805105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -221.36156850
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.02880889 eV

  energy without entropy =      -41.02880889  energy(sigma->0) =      -41.02880889


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




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time    0.0205: real time    0.0208
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.1341: real time    0.1347
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0227: real time    0.0228
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    0.1798: real time    0.1807

 eigenvalue-minimisations  :   690
 total energy-change (2. order) :-0.1484977E-07  (-0.3547905E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6715429 magnetization 

 Broyden mixing:
  rms(total) = 0.42827E-05    rms(broyden)= 0.42827E-05
  rms(prec ) = 0.51497E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2559
  7.7116  5.8744  3.3616  2.7852  2.4403  2.2894  1.8900  1.2669  1.2669  1.2226
  1.0788  1.0788  1.0015  1.0015  0.9337  0.8911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.08732069
  Ewald energy   TEWEN  =      1129.83101927
  -Hartree energ DENC   =     -1886.59108614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.83253684
  PAW double counting   =      1741.63943418    -1745.84340214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -221.36124787
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.02880890 eV

  energy without entropy =      -41.02880890  energy(sigma->0) =      -41.02880890


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




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time    0.0185: real time    0.0188
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1334: real time    0.1337
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1533: real time    0.1539

 eigenvalue-minimisations  :   678
 total energy-change (2. order) :-0.5898073E-09  (-0.5295204E-10)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6715429 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.08732069
  Ewald energy   TEWEN  =      1129.83101927
  -Hartree energ DENC   =     -1886.59086072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.83253143
  PAW double counting   =      1741.64212668    -1745.84609197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -221.36147055
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.02880891 eV

  energy without entropy =      -41.02880891  energy(sigma->0) =      -41.02880891


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




 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 -58.4868       2 -58.4868       3 -39.5505       4 -39.5505       5 -71.1979
       6 -71.1979
 
 
 
 E-fermi :  -2.8359     XC(G=0):  -5.1926     alpha+bet : -4.3616


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3371      2.00000
      2     -19.4047      2.00000
      3     -16.0606      2.00000
      4     -12.6839      2.00000
      5      -8.5806      2.00000
      6      -8.2767      2.00000
      7      -4.9501      2.00000
      8      -4.9491      2.00000
      9      -3.8756      2.00000
     10      -3.7298      2.00000
     11       2.1024      0.00000
     12       3.5113      0.00000
     13       3.9779      0.00000
     14       5.0883      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.9379      2.00000
      2     -20.9242      2.00000
      3     -13.9360      2.00000
      4     -12.2997      2.00000
      5      -9.5215      2.00000
      6      -7.9162      2.00000
      7      -6.7528      2.00000
      8      -5.6339      2.00000
      9      -3.5005      2.00000
     10      -3.1675      2.00000
     11       2.4501      0.00000
     12       3.3459      0.00000
     13       4.5130      0.00000
     14       4.8930      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.7615      2.00000
      2     -22.7615      2.00000
      3     -11.3500      2.00000
      4     -11.3500      2.00000
      5     -10.0886      2.00000
      6     -10.0886      2.00000
      7      -6.9185      2.00000
      8      -6.9185      2.00000
      9      -2.9992      2.00000
     10      -2.9992      2.00000
     11       3.0612      0.00000
     12       3.0612      0.00000
     13       4.6206      0.00000
     14       4.6206      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -23.9461      2.00000
      2     -19.0985      2.00000
      3     -15.7719      2.00000
      4     -12.3075      2.00000
      5     -10.0243      2.00000
      6      -8.2439      2.00000
      7      -6.6637      2.00000
      8      -5.6995      2.00000
      9      -3.6724      2.00000
     10      -3.5011      2.00000
     11       2.4463      0.00000
     12       4.5033      0.00000
     13       4.9130      0.00000
     14       5.1079      0.00000

 k-point     5 :       0.2500    0.1429    0.0000
  band No.  band energies     occupation 
      1     -23.5500      2.00000
      2     -20.5747      2.00000
      3     -13.7895      2.00000
      4     -11.9398      2.00000
      5      -9.6548      2.00000
      6      -9.0757      2.00000
      7      -7.9968      2.00000
      8      -6.2762      2.00000
      9      -3.2688      2.00000
     10      -3.1346      2.00000
     11       2.7344      0.00000
     12       4.3467      0.00000
     13       4.9404      0.00000
     14       5.0428      0.00000

 k-point     6 :       0.5000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -22.3849      2.00000
      2     -22.3849      2.00000
      3     -11.2226      2.00000
      4     -11.2226      2.00000
      5     -10.1747      2.00000
      6     -10.1747      2.00000
      7      -8.1669      2.00000
      8      -8.1669      2.00000
      9      -2.8823      2.00000
     10      -2.8823      2.00000
     11       3.4299      0.00000
     12       3.4299      0.00000
     13       6.0263      0.00000
     14       6.0263      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -22.7928      2.00000
      2     -18.3979      2.00000
      3     -15.2483      2.00000
      4     -12.4221      2.00000
      5     -11.3280      2.00000
      6      -9.6240      2.00000
      7      -7.7748      2.00000
      8      -7.6243      2.00000
      9      -3.6810      2.00000
     10      -2.9621      2.00000
     11       3.2097      0.00000
     12       5.1376      0.00000
     13       5.7754      0.00000
     14       6.0673      0.00000

 k-point     8 :       0.2500    0.2857    0.0000
  band No.  band energies     occupation 
      1     -22.4100      2.00000
      2     -19.6249      2.00000
      3     -14.3290      2.00000
      4     -11.4534      2.00000
      5     -11.2301      2.00000
      6     -10.4628      2.00000
      7      -8.4766      2.00000
      8      -7.2018      2.00000
      9      -3.3477      2.00000
     10      -2.9465      2.00000
     11       3.1462      0.00000
     12       4.7102      0.00000
     13       5.2634      0.00000
     14       6.5879      0.00000

 k-point     9 :       0.5000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -21.2959      2.00000
      2     -21.2959      2.00000
      3     -12.9365      2.00000
      4     -12.9365      2.00000
      5      -9.7919      2.00000
      6      -9.7919      2.00000
      7      -8.6243      2.00000
      8      -8.6243      2.00000
      9      -2.9760      2.00000
     10      -2.9760      2.00000
     11       3.8000      0.00000
     12       3.8000      0.00000
     13       5.7614      0.00000
     14       5.7614      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -20.9692      2.00000
      2     -18.9011      2.00000
      3     -14.8560      2.00000
      4     -12.8173      2.00000
      5     -12.0156      2.00000
      6     -10.0160      2.00000
      7      -9.4124      2.00000
      8      -8.0334      2.00000
      9      -3.5498      2.00000
     10      -2.9642      2.00000
     11       4.3522      0.00000
     12       5.3089      0.00000
     13       6.9090      0.00000
     14       7.0207      0.00000

 k-point    11 :       0.2500    0.4286    0.0000
  band No.  band energies     occupation 
      1     -20.6421      2.00000
      2     -19.0349      2.00000
      3     -15.6869      2.00000
      4     -14.0893      2.00000
      5     -10.3606      2.00000
      6      -9.3488      2.00000
      7      -8.6296      2.00000
      8      -8.1940      2.00000
      9      -3.6604      2.00000
     10      -3.1937      2.00000
     11       3.8972      0.00000
     12       5.0800      0.00000
     13       5.7621      0.00000
     14       7.3738      0.00000

 k-point    12 :       0.5000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -19.7905      2.00000
      2     -19.7905      2.00000
      3     -15.5251      2.00000
      4     -15.5251      2.00000
      5      -8.7959      2.00000
      6      -8.7959      2.00000
      7      -8.3113      2.00000
      8      -8.3113      2.00000
      9      -3.5787      2.00000
     10      -3.5787      2.00000
     11       3.6059      0.00000
     12       3.6059      0.00000
     13       5.9637      0.00000
     14       5.9637      0.00000

 k-point    13 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.3371      2.00000
      2     -19.4047      2.00000
      3     -16.0606      2.00000
      4     -12.6839      2.00000
      5      -8.5806      2.00000
      6      -8.2767      2.00000
      7      -4.9500      2.00000
      8      -4.9490      2.00000
      9      -3.8741      2.00000
     10      -3.7299      2.00000
     11       1.9733      0.00000
     12       3.5114      0.00000
     13       4.6399      0.00000
     14       5.0893      0.00000

 k-point    14 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.9379      2.00000
      2     -20.9243      2.00000
      3     -13.9360      2.00000
      4     -12.2997      2.00000
      5      -9.5215      2.00000
      6      -7.9162      2.00000
      7      -6.7528      2.00000
      8      -5.6339      2.00000
      9      -3.4993      2.00000
     10      -3.1675      2.00000
     11       2.3574      0.00000
     12       3.3481      0.00000
     13       4.6687      0.00000
     14       5.2067      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.7615      2.00000
      2     -22.7615      2.00000
      3     -11.3500      2.00000
      4     -11.3500      2.00000
      5     -10.0886      2.00000
      6     -10.0886      2.00000
      7      -6.9185      2.00000
      8      -6.9185      2.00000
      9      -2.9987      2.00000
     10      -2.9987      2.00000
     11       3.0579      0.00000
     12       3.0579      0.00000
     13       4.5402      0.00000
     14       4.5402      0.00000

 k-point    16 :       0.0000    0.1429    0.5000
  band No.  band energies     occupation 
      1     -23.9461      2.00000
      2     -19.0986      2.00000
      3     -15.7719      2.00000
      4     -12.3075      2.00000
      5     -10.0243      2.00000
      6      -8.2439      2.00000
      7      -6.6637      2.00000
      8      -5.6995      2.00000
      9      -3.6725      2.00000
     10      -3.4998      2.00000
     11       2.3521      0.00000
     12       4.7763      0.00000
     13       4.9132      0.00000
     14       5.4319      0.00000

 k-point    17 :       0.2500    0.1429    0.5000
  band No.  band energies     occupation 
      1     -23.5500      2.00000
      2     -20.5747      2.00000
      3     -13.7895      2.00000
      4     -11.9398      2.00000
      5      -9.6548      2.00000
      6      -9.0757      2.00000
      7      -7.9968      2.00000
      8      -6.2762      2.00000
      9      -3.2678      2.00000
     10      -3.1346      2.00000
     11       2.6773      0.00000
     12       4.3509      0.00000
     13       4.7459      0.00000
     14       5.7120      0.00000

 k-point    18 :       0.5000    0.1429    0.5000
  band No.  band energies     occupation 
      1     -22.3849      2.00000
      2     -22.3849      2.00000
      3     -11.2226      2.00000
      4     -11.2226      2.00000
      5     -10.1747      2.00000
      6     -10.1747      2.00000
      7      -8.1669      2.00000
      8      -8.1669      2.00000
      9      -2.8819      2.00000
     10      -2.8819      2.00000
     11       3.4288      0.00000
     12       3.4288      0.00000
     13       5.7871      0.00000
     14       5.7871      0.00000

 k-point    19 :       0.0000    0.2857    0.5000
  band No.  band energies     occupation 
      1     -22.7928      2.00000
      2     -18.3979      2.00000
      3     -15.2482      2.00000
      4     -12.4221      2.00000
      5     -11.3280      2.00000
      6      -9.6240      2.00000
      7      -7.7748      2.00000
      8      -7.6243      2.00000
      9      -3.6811      2.00000
     10      -2.9616      2.00000
     11       3.1969      0.00000
     12       5.1375      0.00000
     13       5.4682      0.00000
     14       6.7496      0.00000

 k-point    20 :       0.2500    0.2857    0.5000
  band No.  band energies     occupation 
      1     -22.4100      2.00000
      2     -19.6249      2.00000
      3     -14.3290      2.00000
      4     -11.4534      2.00000
      5     -11.2301      2.00000
      6     -10.4628      2.00000
      7      -8.4766      2.00000
      8      -7.2018      2.00000
      9      -3.3477      2.00000
     10      -2.9461      2.00000
     11       3.1500      0.00000
     12       4.6547      0.00000
     13       5.2644      0.00000
     14       6.5910      0.00000

 k-point    21 :       0.5000    0.2857    0.5000
  band No.  band energies     occupation 
      1     -21.2959      2.00000
      2     -21.2959      2.00000
      3     -12.9365      2.00000
      4     -12.9365      2.00000
      5      -9.7919      2.00000
      6      -9.7919      2.00000
      7      -8.6243      2.00000
      8      -8.6243      2.00000
      9      -2.9759      2.00000
     10      -2.9759      2.00000
     11       3.8056      0.00000
     12       3.8056      0.00000
     13       5.7413      0.00000
     14       5.7413      0.00000

 k-point    22 :       0.0000    0.4286    0.5000
  band No.  band energies     occupation 
      1     -20.9692      2.00000
      2     -18.9012      2.00000
      3     -14.8560      2.00000
      4     -12.8173      2.00000
      5     -12.0156      2.00000
      6     -10.0160      2.00000
      7      -9.4125      2.00000
      8      -8.0334      2.00000
      9      -3.5498      2.00000
     10      -2.9642      2.00000
     11       4.3580      0.00000
     12       5.3086      0.00000
     13       6.9240      0.00000
     14       7.0257      0.00000

 k-point    23 :       0.2500    0.4286    0.5000
  band No.  band energies     occupation 
      1     -20.6421      2.00000
      2     -19.0349      2.00000
      3     -15.6869      2.00000
      4     -14.0893      2.00000
      5     -10.3606      2.00000
      6      -9.3488      2.00000
      7      -8.6296      2.00000
      8      -8.1940      2.00000
      9      -3.6604      2.00000
     10      -3.1937      2.00000
     11       3.9001      0.00000
     12       5.0802      0.00000
     13       5.7612      0.00000
     14       7.3834      0.00000

 k-point    24 :       0.5000    0.4286    0.5000
  band No.  band energies     occupation 
      1     -19.7905      2.00000
      2     -19.7905      2.00000
      3     -15.5251      2.00000
      4     -15.5251      2.00000
      5      -8.7959      2.00000
      6      -8.7959      2.00000
      7      -8.3114      2.00000
      8      -8.3114      2.00000
      9      -3.5787      2.00000
     10      -3.5787      2.00000
     11       3.6062      0.00000
     12       3.6062      0.00000
     13       5.9673      0.00000
     14       5.9673      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
 10.222  13.594  -0.000  -0.005   0.000   0.000   0.013  -0.000
 13.594  18.078  -0.000  -0.006   0.000   0.000   0.017  -0.000
 -0.000  -0.000  -4.370  -0.000   0.000   8.558   0.000  -0.000
 -0.005  -0.006  -0.000  -4.362   0.000   0.000   8.544  -0.000
  0.000   0.000   0.000   0.000  -4.370  -0.000  -0.000   8.558
  0.000   0.000   8.558   0.000  -0.000 -18.900  -0.000   0.000
  0.013   0.017   0.000   8.544  -0.000  -0.000 -18.872   0.000
 -0.000  -0.000  -0.000  -0.000   8.558   0.000   0.000 -18.900
 total augmentation occupancy for first ion, spin component:           1
  7.279  -3.219   0.000  -0.080  -0.000   0.000  -0.035  -0.000
 -3.219   1.524   0.000   0.127   0.000   0.000   0.027   0.000
  0.000   0.000   1.504   0.000   0.000   0.137   0.000   0.000
 -0.080   0.127   0.000   1.566   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    0.0225: real time    0.0226
    FORLOC:  cpu time    0.0025: real time    0.0027
    FORNL :  cpu time    0.0092: real time    0.0095
    STRESS:  cpu time    0.0818: real time    0.0822
    FORCOR:  cpu time    0.0205: real time    0.0206
    FORHAR:  cpu time    0.0059: real time    0.0061
    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)   -0.42376

 E6    (eV) :    -0.3082
 E8    (eV) :    -0.1156
 % E8        : 27.28
    FORVDW:  cpu time    0.0449: real time    0.0467

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    18.08732    18.08732    18.08732
  Ewald    1779.30593  1779.27569 -2428.75082    -0.00000     0.00000     0.02535
  Hartree  1826.06571  1826.05411 -1765.52886    -0.00000     0.00000     0.00591
  E(xc)     -79.32376   -79.32384   -80.33739    -0.00000     0.00000     0.00011
  Local   -3838.30007 -3838.27395  3922.98397    -0.00000     0.00000    -0.02949
  n-local   -34.98237   -34.98215   -43.29159     0.18818     0.11607    -0.00064
  augment     1.15552     1.15579     2.45478     0.00000    -0.00000    -0.00000
  Kinetic   327.44425   327.44495   373.50382    -2.05092    -1.01694     0.00003
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42465    -0.42465    -0.06345    -0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.97211    -0.98673    -0.94221     0.00000     0.00000     0.00126
  in kB     -15.81846   -16.05640   -15.33195     0.00000     0.00000     0.02053
  external pressure =      -15.74 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       98.46
      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 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
     4.129367352  2.384390116 10.000000000     0.242167847  0.419394458  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.286E-01 -.146E-08 -.105E+03   0.243E-01 0.334E-07 0.109E+03   0.442E-02 -.184E-16 -.478E+01   0.258E-06 -.291E-14 0.930E-05
   -.286E-01 -.265E-07 -.105E+03   0.244E-01 -.334E-07 0.109E+03   0.442E-02 -.264E-16 -.478E+01   0.258E-06 -.262E-14 0.930E-05
   -.358E-04 -.361E-10 -.127E+03   0.163E-03 0.947E-09 0.132E+03   0.188E-03 -.544E-18 -.512E+01   0.172E-07 0.449E-15 0.156E-05
   -.270E-04 -.107E-07 -.127E+03   0.162E-03 -.947E-09 0.132E+03   0.188E-03 0.764E-18 -.512E+01   0.172E-07 0.261E-16 0.156E-05
   0.239E-01 -.830E-09 0.211E+03   -.245E-01 0.349E-07 -.242E+03   0.309E-03 -.302E-17 0.312E+02   -.192E-05 0.150E-13 0.126E-04
   0.239E-01 -.835E-07 0.211E+03   -.245E-01 -.349E-07 -.242E+03   0.309E-03 -.312E-17 0.312E+02   -.192E-05 0.196E-13 0.126E-04
 -----------------------------------------------------------------------------------------------
   -.956E-02 -.123E-06 -.427E+02   -.117E-14 -.723E-14 0.000E+00   0.984E-02 -.508E-16 0.427E+02   -.329E-05 0.296E-13 0.469E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.56291      0.00000      1.68468         0.000117     -0.000000     -0.612435
      1.49823      1.19220      1.68468         0.000117     -0.000000     -0.612435
      3.56289      0.00000      2.81873         0.000274     -0.000000     -0.053319
      1.49821      1.19220      2.81873         0.000274     -0.000000     -0.053319
      2.18645      0.00000      1.17515        -0.000391      0.000000      0.665754
      0.12176      1.19220      1.17515        -0.000391     -0.000000      0.665754
 -----------------------------------------------------------------------------------
    total drift:                                0.000270     -0.000000     -0.000214


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.45256877 eV

  energy  without entropy=      -41.45256877  energy(sigma->0) =      -41.45256877
  enthalpy is  TOTEN    =       -41.45250731 eV   P V=        0.00006145



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


    POTLOK:  cpu time    0.0203: real time    0.0204


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


     LOOP+:  cpu time    4.4459: real time    4.4789
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    40118. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3029. kBytes
   fftplans  :       1900. kBytes
   grid      :       3434. kBytes
   one-center:          3. kBytes
   wavefun   :       1752. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        5.090
                            User time (sec):        4.862
                          System time (sec):        0.228
                         Elapsed time (sec):        5.169
  
                   Maximum memory used (kb):       76792.
                   Average memory used (kb):           0.
  
                          Minor page faults:        21265
                          Major page faults:            0
                 Voluntary context switches:         2747
