 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  19:00:34
 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  0.120-   3 1.13   5 1.47   6 1.47   6 1.47
   2  0.363  0.500  0.120-   4 1.13   6 1.47   5 1.47   5 1.47
   3  0.863  0.000  0.201-   1 1.13
   4  0.363  0.500  0.201-   2 1.13
   5  0.529  0.000  0.084-   1 1.47   2 1.47   2 1.47
   6  0.029  0.500  0.084-   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  =     5.8715224106
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -2.3843901157,   0.0000000000)
 A2 = (  -4.1293673515,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -14.0000000000)


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  =     5.8715224106
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -14.0000000000)
 
   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  =     5.8715224106
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -14.0000000000)
 
   2 primitive cells build up your supercell.
 

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


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


The dynamic configuration has the point symmetry C_1h.


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

 
 

Automatic generation of k-mesh.
 generate k-points for:    4    7    2
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     24 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.142857  0.000000      2.000000
  0.250000  0.142857  0.000000      4.000000
  0.500000  0.142857  0.000000      2.000000
  0.000000  0.285714  0.000000      2.000000
  0.250000  0.285714  0.000000      4.000000
  0.500000  0.285714  0.000000      2.000000
  0.000000  0.428571  0.000000      2.000000
  0.250000  0.428571  0.000000      4.000000
  0.500000  0.428571  0.000000      2.000000
  0.000000  0.000000  0.500000      1.000000
  0.250000  0.000000  0.500000      2.000000
  0.500000  0.000000  0.500000      1.000000
  0.000000  0.142857  0.500000      2.000000
  0.250000  0.142857  0.500000      4.000000
  0.500000  0.142857  0.500000      2.000000
  0.000000  0.285714  0.500000      2.000000
  0.250000  0.285714  0.500000      4.000000
  0.500000  0.285714  0.500000      2.000000
  0.000000  0.428571  0.500000      2.000000
  0.250000  0.428571  0.500000      4.000000
  0.500000  0.428571  0.500000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.060542  0.000000  0.000000      2.000000
  0.121084  0.000000  0.000000      1.000000
  0.000000  0.059913  0.000000      2.000000
  0.060542  0.059913  0.000000      4.000000
  0.121084  0.059913  0.000000      2.000000
  0.000000  0.119827  0.000000      2.000000
  0.060542  0.119827  0.000000      4.000000
  0.121084  0.119827  0.000000      2.000000
  0.000000  0.179740  0.000000      2.000000
  0.060542  0.179740  0.000000      4.000000
  0.121084  0.179740  0.000000      2.000000
  0.000000  0.000000  0.035714      1.000000
  0.060542  0.000000  0.035714      2.000000
  0.121084  0.000000  0.035714      1.000000
  0.000000  0.059913  0.035714      2.000000
  0.060542  0.059913  0.035714      4.000000
  0.121084  0.059913  0.035714      2.000000
  0.000000  0.119827  0.035714      2.000000
  0.060542  0.119827  0.035714      4.000000
  0.121084  0.119827  0.035714      2.000000
  0.000000  0.179740  0.035714      2.000000
  0.060542  0.179740  0.035714      4.000000
  0.121084  0.179740  0.035714      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 = 134400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12196
   dimension x,y,z NGX =    40 NGY =   24 NGZ =  140
   dimension x,y,z NGXF=    80 NGYF=   48 NGZF=  280
   support grid    NGXF=    80 NGYF=   48 NGZF=  280
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.10, 16.73, 16.62 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.21, 33.47, 33.25 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

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

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.   9.52  5.50 32.29*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.               =      22.97       155.04
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.860244  1.625626 10.068590  0.740020
  Thomas-Fermi vector in A             =   1.977720
 
 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 :      137.84
      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 14.000000000     0.000000000  0.000000000  0.071428571

  length of vectors
     4.129367352  2.384390116 14.000000000     0.242167847  0.419394458  0.071428571


 
 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  0.03571429       0.018
   0.06054196  0.00000000  0.03571429       0.036
   0.12108392  0.00000000  0.03571429       0.018
   0.00000000  0.05991349  0.03571429       0.036
   0.06054196  0.05991349  0.03571429       0.071
   0.12108392  0.05991349  0.03571429       0.036
   0.00000000  0.11982699  0.03571429       0.036
   0.06054196  0.11982699  0.03571429       0.071
   0.12108392  0.11982699  0.03571429       0.036
   0.00000000  0.17974048  0.03571429       0.036
   0.06054196  0.17974048  0.03571429       0.071
   0.12108392  0.17974048  0.03571429       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  0.12033461
   0.36282268  0.50000000  0.12033461
   0.86281849  0.00000000  0.20133789
   0.36281846  0.50000000  0.20133789
   0.52948679  0.00000000  0.08393896
   0.02948679  0.50000000  0.08393896
 
 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:    7085
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:    7131
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:    7120
 k-point  4 :   0.0000 0.1429 0.0000  plane waves:    7105
 k-point  5 :   0.2500 0.1429 0.0000  plane waves:    7100
 k-point  6 :   0.5000 0.1429 0.0000  plane waves:    7092
 k-point  7 :   0.0000 0.2857 0.0000  plane waves:    7093
 k-point  8 :   0.2500 0.2857 0.0000  plane waves:    7083
 k-point  9 :   0.5000 0.2857 0.0000  plane waves:    7078
 k-point 10 :   0.0000 0.4286 0.0000  plane waves:    7083
 k-point 11 :   0.2500 0.4286 0.0000  plane waves:    7036
 k-point 12 :   0.5000 0.4286 0.0000  plane waves:    7004
 k-point 13 :   0.0000 0.0000 0.5000  plane waves:    7092
 k-point 14 :   0.2500 0.0000 0.5000  plane waves:    7112
 k-point 15 :   0.5000 0.0000 0.5000  plane waves:    7112
 k-point 16 :   0.0000 0.1429 0.5000  plane waves:    7124
 k-point 17 :   0.2500 0.1429 0.5000  plane waves:    7112
 k-point 18 :   0.5000 0.1429 0.5000  plane waves:    7092
 k-point 19 :   0.0000 0.2857 0.5000  plane waves:    7078
 k-point 20 :   0.2500 0.2857 0.5000  plane waves:    7088
 k-point 21 :   0.5000 0.2857 0.5000  plane waves:    7072
 k-point 22 :   0.0000 0.4286 0.5000  plane waves:    7080
 k-point 23 :   0.2500 0.4286 0.5000  plane waves:    7060
 k-point 24 :   0.5000 0.4286 0.5000  plane waves:    6996

 maximum and minimum number of plane-waves per node :       919      868

 maximum number of plane-waves:      7131
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    5   IZMAX=   32
   IXMIN=  -10   IYMIN=   -5   IZMIN=  -32


 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    44365. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       4186. kBytes
   fftplans  :       2766. kBytes
   grid      :       4997. kBytes
   one-center:          3. kBytes
   wavefun   :       2413. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 11   NGZ = 65
  (NGX  = 80   NGY  = 48   NGZ  =280)
  gives a total of  13585 points

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


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


 Maximum index for augmentation-charges          800 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.343
 Maximum number of real-space cells 3x 5x 1
 Maximum number of reciprocal cells 2x 2x 7

    FEWALD:  cpu time    0.0014: real time    0.0014


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


    POTLOK:  cpu time    0.0325: real time    0.0352
    SETDIJ:  cpu time    0.0006: real time    0.0007
     EDDAV:  cpu time    0.1835: real time    0.1873
       DOS:  cpu time    0.0003: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.2170: real time    0.2238

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.1925935E+03  (-0.1044047E+04)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.91951478
  Ewald energy   TEWEN  =      2330.01001212
  -Hartree energ DENC   =     -3010.30349081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36773474
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -57.23839949
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       192.59345224 eV

  energy without entropy =      192.59345224  energy(sigma->0) =      192.59345224


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




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


     EDDAV:  cpu time    0.2488: real time    0.2508
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2489: real time    0.2509

 eigenvalue-minimisations  :  1074
 total energy-change (2. order) :-0.2118531E+03  (-0.1982072E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.91951478
  Ewald energy   TEWEN  =      2330.01001212
  -Hartree energ DENC   =     -3010.30349081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36773474
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.09154876
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.25969702 eV

  energy without entropy =      -19.25969702  energy(sigma->0) =      -19.25969702


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




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


     EDDAV:  cpu time    0.2074: real time    0.2090
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2076: real time    0.2092

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2336389E+02  (-0.2331069E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.91951478
  Ewald energy   TEWEN  =      2330.01001212
  -Hartree energ DENC   =     -3010.30349081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36773474
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -292.45543534
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.62358361 eV

  energy without entropy =      -42.62358361  energy(sigma->0) =      -42.62358361


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




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


     EDDAV:  cpu time    0.2364: real time    0.2381
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2365: real time    0.2382

 eigenvalue-minimisations  :  1004
 total energy-change (2. order) :-0.4183230E+00  (-0.4174421E+00)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.91951478
  Ewald energy   TEWEN  =      2330.01001212
  -Hartree energ DENC   =     -3010.30349081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36773474
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -292.87375831
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.04190658 eV

  energy without entropy =      -43.04190658  energy(sigma->0) =      -43.04190658


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




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


     EDDAV:  cpu time    0.2149: real time    0.2165
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0316: real time    0.0319
    MIXING:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.2488: real time    0.2512

 eigenvalue-minimisations  :   898
 total energy-change (2. order) :-0.8471428E-02  (-0.8468886E-02)
 number of electron      20.0000000 magnetization 
 augmentation part        0.7581699 magnetization 

 Broyden mixing:
  rms(total) = 0.10290E+01    rms(broyden)= 0.10290E+01
  rms(prec ) = 0.11534E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.91951478
  Ewald energy   TEWEN  =      2330.01001212
  -Hartree energ DENC   =     -3010.30349081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36773474
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -292.88222974
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.05037800 eV

  energy without entropy =      -43.05037800  energy(sigma->0) =      -43.05037800


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




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


    POTLOK:  cpu time    0.0282: real time    0.0285
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.2510: real time    0.2532
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0327: real time    0.0328
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.3157: real time    0.3185

 eigenvalue-minimisations  :  1020
 total energy-change (2. order) : 0.1652468E+01  (-0.3487545E+00)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6857339 magnetization 

 Broyden mixing:
  rms(total) = 0.54890E+00    rms(broyden)= 0.54890E+00
  rms(prec ) = 0.59662E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6217
  1.6217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.91951478
  Ewald energy   TEWEN  =      2330.01001212
  -Hartree energ DENC   =     -3033.08718992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.63220876
  PAW double counting   =       989.38482614     -993.29126029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.34263762
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.39790976 eV

  energy without entropy =      -41.39790976  energy(sigma->0) =      -41.39790976


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




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


    POTLOK:  cpu time    0.0296: real time    0.0299
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2182: real time    0.2187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0310: real time    0.0311
    MIXING:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    0.2825: real time    0.2835

 eigenvalue-minimisations  :   918
 total energy-change (2. order) : 0.3498049E+00  (-0.8176180E-01)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6731449 magnetization 

 Broyden mixing:
  rms(total) = 0.22297E+00    rms(broyden)= 0.22297E+00
  rms(prec ) = 0.23673E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7089
  1.1430  2.2748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.91951478
  Ewald energy   TEWEN  =      2330.01001212
  -Hartree energ DENC   =     -3048.03410721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.48827865
  PAW double counting   =      1414.16006036    -1418.29475965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -254.67372015
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.04810483 eV

  energy without entropy =      -41.04810483  energy(sigma->0) =      -41.04810483


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




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


    POTLOK:  cpu time    0.0286: real time    0.0289
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2159: real time    0.2167
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0310: real time    0.0311
    MIXING:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    0.2788: real time    0.2800

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.3088410E-01  (-0.8415458E-02)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6728802 magnetization 

 Broyden mixing:
  rms(total) = 0.61669E-01    rms(broyden)= 0.61669E-01
  rms(prec ) = 0.70879E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6842
  2.4078  1.1364  1.5085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.91951478
  Ewald energy   TEWEN  =      2330.01001212
  -Hartree energ DENC   =     -3053.38493542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.79501678
  PAW double counting   =      1681.76546342    -1685.98029609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -249.51861258
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01722072 eV

  energy without entropy =      -41.01722072  energy(sigma->0) =      -41.01722072


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




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


    POTLOK:  cpu time    0.0279: real time    0.0282
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.2318: real time    0.2324
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0311: real time    0.0312
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    0.2940: real time    0.2949

 eigenvalue-minimisations  :  1002
 total energy-change (2. order) : 0.5006042E-02  (-0.1437442E-02)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6710094 magnetization 

 Broyden mixing:
  rms(total) = 0.15650E-01    rms(broyden)= 0.15650E-01
  rms(prec ) = 0.26147E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6115
  2.4871  1.8775  1.0406  1.0406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.91951478
  Ewald energy   TEWEN  =      2330.01001212
  -Hartree energ DENC   =     -3054.57993038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81766778
  PAW double counting   =      1736.80245985    -1741.01354676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -248.34500836
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01221468 eV

  energy without entropy =      -41.01221468  energy(sigma->0) =      -41.01221468


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




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


    POTLOK:  cpu time    0.0277: real time    0.0280
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2203: real time    0.2208
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0310: real time    0.0311
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    0.2825: real time    0.2834

 eigenvalue-minimisations  :   948
 total energy-change (2. order) : 0.9990332E-03  (-0.1424591E-03)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6717241 magnetization 

 Broyden mixing:
  rms(total) = 0.66234E-02    rms(broyden)= 0.66234E-02
  rms(prec ) = 0.17597E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6440
  2.2573  2.2573  1.0658  1.0658  1.5737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.91951478
  Ewald energy   TEWEN  =      2330.01001212
  -Hartree energ DENC   =     -3055.34500686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81301974
  PAW double counting   =      1747.74817764    -1751.95382407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -247.57972527
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01121565 eV

  energy without entropy =      -41.01121565  energy(sigma->0) =      -41.01121565


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




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


    POTLOK:  cpu time    0.0278: real time    0.0281
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2035: real time    0.2041
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0311: real time    0.0312
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    0.2656: real time    0.2665

 eigenvalue-minimisations  :   858
 total energy-change (2. order) : 0.3244693E-03  (-0.4089163E-03)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6714873 magnetization 

 Broyden mixing:
  rms(total) = 0.72036E-02    rms(broyden)= 0.72036E-02
  rms(prec ) = 0.10736E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6922
  2.9007  2.5479  1.5754  1.0844  1.0225  1.0225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.91951478
  Ewald energy   TEWEN  =      2330.01001212
  -Hartree energ DENC   =     -3057.39903803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82027241
  PAW double counting   =      1740.22670883    -1744.43020867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -245.53476889
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01089118 eV

  energy without entropy =      -41.01089118  energy(sigma->0) =      -41.01089118


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




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


    POTLOK:  cpu time    0.0304: real time    0.0307
    SETDIJ:  cpu time    0.0004: real time    0.0004
     EDDAV:  cpu time    0.2190: real time    0.2195
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0311: real time    0.0312
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    0.2830: real time    0.2839

 eigenvalue-minimisations  :   932
 total energy-change (2. order) :-0.1266826E-03  (-0.4763614E-04)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6709488 magnetization 

 Broyden mixing:
  rms(total) = 0.33880E-02    rms(broyden)= 0.33879E-02
  rms(prec ) = 0.61449E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9010
  3.1155  3.1155  2.2368  1.7769  0.9578  1.0523  1.0523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.91951478
  Ewald energy   TEWEN  =      2330.01001212
  -Hartree energ DENC   =     -3057.89585338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82380069
  PAW double counting   =      1742.77944281    -1746.98162373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -245.04292743
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01101786 eV

  energy without entropy =      -41.01101786  energy(sigma->0) =      -41.01101786


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




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


    POTLOK:  cpu time    0.0280: real time    0.0283
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.2108: real time    0.2114
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0328: real time    0.0329
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.2752: real time    0.2761

 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.8952587E-03  (-0.3894877E-04)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6708883 magnetization 

 Broyden mixing:
  rms(total) = 0.29045E-02    rms(broyden)= 0.29045E-02
  rms(prec ) = 0.38643E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8624
  4.4282  2.6098  2.1860  1.5607  0.9277  1.0852  1.0509  1.0509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.91951478
  Ewald energy   TEWEN  =      2330.01001212
  -Hartree energ DENC   =     -3058.52502104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82352434
  PAW double counting   =      1739.66331676    -1743.86425470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -244.41562165
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01191312 eV

  energy without entropy =      -41.01191312  energy(sigma->0) =      -41.01191312


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




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


    POTLOK:  cpu time    0.0292: real time    0.0294
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2108: real time    0.2113
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0311: real time    0.0312
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.2748: real time    0.2756

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1556782E-03  (-0.8774438E-05)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6708549 magnetization 

 Broyden mixing:
  rms(total) = 0.13809E-02    rms(broyden)= 0.13809E-02
  rms(prec ) = 0.22106E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1454
  6.3236  2.9262  2.4456  1.9609  1.2546  1.2546  0.9837  1.0796  1.0796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.91951478
  Ewald energy   TEWEN  =      2330.01001212
  -Hartree energ DENC   =     -3058.74498958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82510049
  PAW double counting   =      1739.80653941    -1744.00858202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -244.19628027
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01206880 eV

  energy without entropy =      -41.01206880  energy(sigma->0) =      -41.01206880


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




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


    POTLOK:  cpu time    0.0287: real time    0.0290
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.2186: real time    0.2191
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0310: real time    0.0311
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    0.2817: real time    0.2827

 eigenvalue-minimisations  :   926
 total energy-change (2. order) :-0.4445117E-03  (-0.6163237E-05)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6709658 magnetization 

 Broyden mixing:
  rms(total) = 0.61670E-03    rms(broyden)= 0.61670E-03
  rms(prec ) = 0.93601E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1685
  6.7824  3.3232  2.5571  2.0739  1.6357  1.1391  1.1391  0.9567  1.0389  1.0389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.91951478
  Ewald energy   TEWEN  =      2330.01001212
  -Hartree energ DENC   =     -3058.89218149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82230655
  PAW double counting   =      1740.47831191    -1744.68071281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -244.04638064
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01251331 eV

  energy without entropy =      -41.01251331  energy(sigma->0) =      -41.01251331


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




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


    POTLOK:  cpu time    0.0289: real time    0.0291
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2143: real time    0.2149
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0311: real time    0.0312
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.2785: real time    0.2794

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.9048078E-04  (-0.1570046E-05)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6708967 magnetization 

 Broyden mixing:
  rms(total) = 0.50749E-03    rms(broyden)= 0.50749E-03
  rms(prec ) = 0.68414E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3395
  7.8334  4.0957  2.6118  2.6118  1.9095  1.2947  1.1848  1.1848  0.9376  1.0352
  1.0352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.91951478
  Ewald energy   TEWEN  =      2330.01001212
  -Hartree energ DENC   =     -3058.97662136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82326807
  PAW double counting   =      1740.86755358    -1745.07009881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -243.96284845
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01260379 eV

  energy without entropy =      -41.01260379  energy(sigma->0) =      -41.01260379


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




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


    POTLOK:  cpu time    0.0283: real time    0.0286
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1984: real time    0.1989
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0311: real time    0.0312
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.2615: real time    0.2623

 eigenvalue-minimisations  :   798
 total energy-change (2. order) :-0.6960413E-04  (-0.1099698E-05)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6708972 magnetization 

 Broyden mixing:
  rms(total) = 0.22448E-03    rms(broyden)= 0.22448E-03
  rms(prec ) = 0.31627E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2818
  7.7147  4.5797  2.7734  2.4974  1.9484  1.4245  1.1768  1.1768  1.0948  0.9793
  1.0080  1.0080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.91951478
  Ewald energy   TEWEN  =      2330.01001212
  -Hartree energ DENC   =     -3058.98886016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82308766
  PAW double counting   =      1740.67083074    -1744.87292186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -243.95095295
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01267340 eV

  energy without entropy =      -41.01267340  energy(sigma->0) =      -41.01267340


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




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


    POTLOK:  cpu time    0.0283: real time    0.0286
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2035: real time    0.2040
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0311: real time    0.0311
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2666: real time    0.2674

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.1749331E-04  (-0.1581636E-06)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6709048 magnetization 

 Broyden mixing:
  rms(total) = 0.13586E-03    rms(broyden)= 0.13586E-03
  rms(prec ) = 0.20000E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3600
  7.9349  5.1064  3.1366  2.5329  2.5329  1.9026  1.2312  1.2312  1.1714  1.0445
  1.0445  0.8947  0.9159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.91951478
  Ewald energy   TEWEN  =      2330.01001212
  -Hartree energ DENC   =     -3059.00340710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82317639
  PAW double counting   =      1740.70419940    -1744.90633905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -243.93646370
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01269089 eV

  energy without entropy =      -41.01269089  energy(sigma->0) =      -41.01269089


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




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


    POTLOK:  cpu time    0.0285: real time    0.0288
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2056: real time    0.2061
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0310: real time    0.0311
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2684: real time    0.2692

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.1456567E-04  (-0.2108835E-06)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6709150 magnetization 

 Broyden mixing:
  rms(total) = 0.11869E-03    rms(broyden)= 0.11869E-03
  rms(prec ) = 0.14398E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3516
  8.1115  5.2454  3.4361  2.6642  2.2397  2.0585  1.6022  1.2569  1.2569  1.0562
  1.0562  1.0617  0.9648  0.9122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.91951478
  Ewald energy   TEWEN  =      2330.01001212
  -Hartree energ DENC   =     -3059.02337499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82316882
  PAW double counting   =      1740.59790638    -1744.80014294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -243.91640591
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01270545 eV

  energy without entropy =      -41.01270545  energy(sigma->0) =      -41.01270545


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




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


    POTLOK:  cpu time    0.0279: real time    0.0281
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2399: real time    0.2408
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0311: real time    0.0312
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.3029: real time    0.3041

 eigenvalue-minimisations  :   996
 total energy-change (2. order) :-0.3196853E-05  (-0.3332209E-07)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6709003 magnetization 

 Broyden mixing:
  rms(total) = 0.39836E-04    rms(broyden)= 0.39835E-04
  rms(prec ) = 0.54794E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4196
  8.3339  5.9826  4.1493  2.8002  2.4657  2.1408  1.7455  1.2793  1.2793  1.1506
  1.0522  1.0522  0.9726  0.9452  0.9452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.91951478
  Ewald energy   TEWEN  =      2330.01001212
  -Hartree energ DENC   =     -3059.03555771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82326868
  PAW double counting   =      1740.60607919    -1744.80829609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -243.90434590
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01270865 eV

  energy without entropy =      -41.01270865  energy(sigma->0) =      -41.01270865


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




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


    POTLOK:  cpu time    0.0278: real time    0.0280
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1787: real time    0.1792
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0311: real time    0.0312
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.2418: real time    0.2426

 eigenvalue-minimisations  :   708
 total energy-change (2. order) :-0.1021913E-05  (-0.9834084E-08)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6709053 magnetization 

 Broyden mixing:
  rms(total) = 0.18363E-04    rms(broyden)= 0.18363E-04
  rms(prec ) = 0.25244E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5130
  8.1268  7.3653  4.2215  3.2295  2.6422  2.2337  2.1589  1.6490  1.2655  1.2655
  1.0490  1.0490  1.0989  0.9877  0.9330  0.9330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.91951478
  Ewald energy   TEWEN  =      2330.01001212
  -Hartree energ DENC   =     -3059.03723022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82324532
  PAW double counting   =      1740.63386725    -1744.83607515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -243.90266005
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01270967 eV

  energy without entropy =      -41.01270967  energy(sigma->0) =      -41.01270967


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




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


    POTLOK:  cpu time    0.0279: real time    0.0282
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1772: real time    0.1776
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0311: real time    0.0312
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.2404: real time    0.2411

 eigenvalue-minimisations  :   700
 total energy-change (2. order) :-0.1785420E-06  (-0.4935586E-08)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6709046 magnetization 

 Broyden mixing:
  rms(total) = 0.17756E-04    rms(broyden)= 0.17756E-04
  rms(prec ) = 0.20370E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5008
  8.6444  7.3359  4.6065  3.1560  2.6916  2.5356  1.9089  1.8196  1.2462  1.2462
  1.2227  1.0522  1.0522  1.1180  0.9219  0.9872  0.9680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.91951478
  Ewald energy   TEWEN  =      2330.01001212
  -Hartree energ DENC   =     -3059.03941504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82327708
  PAW double counting   =      1740.64751022    -1744.84970245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -243.90052284
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01270985 eV

  energy without entropy =      -41.01270985  energy(sigma->0) =      -41.01270985


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




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time    0.0306: real time    0.0308
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.1657: real time    0.1661
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1970: real time    0.1976

 eigenvalue-minimisations  :   636
 total energy-change (2. order) : 0.3689138E-08  (-0.3441966E-09)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6709046 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.91951478
  Ewald energy   TEWEN  =      2330.01001212
  -Hartree energ DENC   =     -3059.04048994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82328639
  PAW double counting   =      1740.64256014    -1744.84475746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -243.89945217
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01270985 eV

  energy without entropy =      -41.01270985  energy(sigma->0) =      -41.01270985


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -59.6211       2 -59.6211       3 -40.7031       4 -40.7031       5 -72.3213
       6 -72.3213
 
 
 
 E-fermi :  -3.9266     XC(G=0):  -3.7434     alpha+bet : -3.1154


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4627      2.00000
      2     -20.5303      2.00000
      3     -17.1869      2.00000
      4     -13.8214      2.00000
      5      -9.7214      2.00000
      6      -9.4020      2.00000
      7      -6.0751      2.00000
      8      -6.0741      2.00000
      9      -5.0075      2.00000
     10      -4.8442      2.00000
     11       0.7157      0.00000
     12       2.3774      0.00000
     13       2.8237      0.00000
     14       3.9612      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0634      2.00000
      2     -22.0499      2.00000
      3     -15.0628      2.00000
      4     -13.4374      2.00000
      5     -10.6594      2.00000
      6      -9.0415      2.00000
      7      -7.8779      2.00000
      8      -6.7591      2.00000
      9      -4.6300      2.00000
     10      -4.2841      2.00000
     11       1.0928      0.00000
     12       2.1926      0.00000
     13       3.3420      0.00000
     14       3.6945      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8871      2.00000
      2     -23.8871      2.00000
      3     -12.4890      2.00000
      4     -12.4890      2.00000
      5     -11.2129      2.00000
      6     -11.2129      2.00000
      7      -8.0437      2.00000
      8      -8.0437      2.00000
      9      -4.1218      2.00000
     10      -4.1218      2.00000
     11       1.8169      0.00000
     12       1.8169      0.00000
     13       3.4024      0.00000
     14       3.4024      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -25.0716      2.00000
      2     -20.2241      2.00000
      3     -16.8984      2.00000
      4     -13.4451      2.00000
      5     -11.1507      2.00000
      6      -9.3837      2.00000
      7      -7.7888      2.00000
      8      -6.8246      2.00000
      9      -4.7860      2.00000
     10      -4.6305      2.00000
     11       1.0877      0.00000
     12       3.3347      0.00000
     13       3.7680      0.00000
     14       3.8716      0.00000

 k-point     5 :       0.2500    0.1429    0.0000
  band No.  band energies     occupation 
      1     -24.6755      2.00000
      2     -21.7003      2.00000
      3     -14.9164      2.00000
      4     -13.0778      2.00000
      5     -10.7844      2.00000
      6     -10.2094      2.00000
      7      -9.1216      2.00000
      8      -7.4014      2.00000
      9      -4.3959      2.00000
     10      -4.2505      2.00000
     11       1.4093      0.00000
     12       3.1626      0.00000
     13       3.6747      0.00000
     14       3.9232      0.00000

 k-point     6 :       0.5000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -23.5105      2.00000
      2     -23.5105      2.00000
      3     -12.3601      2.00000
      4     -12.3601      2.00000
      5     -11.3007      2.00000
      6     -11.3007      2.00000
      7      -9.2921      2.00000
      8      -9.2921      2.00000
      9      -4.0031      2.00000
     10      -4.0031      2.00000
     11       2.1789      0.00000
     12       2.1789      0.00000
     13       4.7104      0.00000
     14       4.7104      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -23.9184      2.00000
      2     -19.5234      2.00000
      3     -16.3755      2.00000
      4     -13.5472      2.00000
      5     -12.4671      2.00000
      6     -10.7480      2.00000
      7      -8.9167      2.00000
      8      -8.7495      2.00000
      9      -4.7928      2.00000
     10      -4.0849      2.00000
     11       1.9365      0.00000
     12       3.9998      0.00000
     13       4.4187      0.00000
     14       4.9640      0.00000

 k-point     8 :       0.2500    0.2857    0.0000
  band No.  band energies     occupation 
      1     -23.5356      2.00000
      2     -20.7505      2.00000
      3     -15.4560      2.00000
      4     -12.5879      2.00000
      5     -12.3556      2.00000
      6     -11.5918      2.00000
      7      -9.6157      2.00000
      8      -8.3271      2.00000
      9      -4.4619      2.00000
     10      -4.0674      2.00000
     11       1.9294      0.00000
     12       3.4913      0.00000
     13       4.0889      0.00000
     14       5.3718      0.00000

 k-point     9 :       0.5000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -22.4215      2.00000
      2     -22.4215      2.00000
      3     -14.0640      2.00000
      4     -14.0640      2.00000
      5     -10.9287      2.00000
      6     -10.9287      2.00000
      7      -9.7494      2.00000
      8      -9.7494      2.00000
      9      -4.0933      2.00000
     10      -4.0933      2.00000
     11       2.6068      0.00000
     12       2.6068      0.00000
     13       4.5656      0.00000
     14       4.5656      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -22.0948      2.00000
      2     -20.0267      2.00000
      3     -15.9832      2.00000
      4     -13.9451      2.00000
      5     -13.1408      2.00000
      6     -11.1429      2.00000
      7     -10.5475      2.00000
      8      -9.1742      2.00000
      9      -4.6626      2.00000
     10      -4.0808      2.00000
     11       3.1404      0.00000
     12       4.1639      0.00000
     13       5.7775      0.00000
     14       5.8442      0.00000

 k-point    11 :       0.2500    0.4286    0.0000
  band No.  band energies     occupation 
      1     -21.7677      2.00000
      2     -20.1604      2.00000
      3     -16.8135      2.00000
      4     -15.2160      2.00000
      5     -11.4868      2.00000
      6     -10.4867      2.00000
      7      -9.7552      2.00000
      8      -9.3341      2.00000
      9      -4.7738      2.00000
     10      -4.3098      2.00000
     11       2.7328      0.00000
     12       3.9336      0.00000
     13       4.5714      0.00000
     14       6.1809      0.00000

 k-point    12 :       0.5000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -20.9162      2.00000
      2     -20.9162      2.00000
      3     -16.6515      2.00000
      4     -16.6515      2.00000
      5      -9.9354      2.00000
      6      -9.9354      2.00000
      7      -9.4371      2.00000
      8      -9.4371      2.00000
      9      -4.6936      2.00000
     10      -4.6936      2.00000
     11       2.4680      0.00000
     12       2.4680      0.00000
     13       4.7816      0.00000
     14       4.7816      0.00000

 k-point    13 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -25.4627      2.00000
      2     -20.5303      2.00000
      3     -17.1869      2.00000
      4     -13.8213      2.00000
      5      -9.7214      2.00000
      6      -9.4020      2.00000
      7      -6.0751      2.00000
      8      -6.0741      2.00000
      9      -5.0074      2.00000
     10      -4.8442      2.00000
     11       0.7100      0.00000
     12       2.3774      0.00000
     13       3.0679      0.00000
     14       3.4226      0.00000

 k-point    14 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -25.0634      2.00000
      2     -22.0499      2.00000
      3     -15.0628      2.00000
      4     -13.4374      2.00000
      5     -10.6594      2.00000
      6      -9.0414      2.00000
      7      -7.8779      2.00000
      8      -6.7591      2.00000
      9      -4.6299      2.00000
     10      -4.2841      2.00000
     11       1.0891      0.00000
     12       2.1926      0.00000
     13       3.4414      0.00000
     14       3.8374      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.8871      2.00000
      2     -23.8871      2.00000
      3     -12.4889      2.00000
      4     -12.4889      2.00000
      5     -11.2129      2.00000
      6     -11.2129      2.00000
      7      -8.0437      2.00000
      8      -8.0437      2.00000
      9      -4.1218      2.00000
     10      -4.1218      2.00000
     11       1.8167      0.00000
     12       1.8167      0.00000
     13       3.3968      0.00000
     14       3.3968      0.00000

 k-point    16 :       0.0000    0.1429    0.5000
  band No.  band energies     occupation 
      1     -25.0716      2.00000
      2     -20.2241      2.00000
      3     -16.8984      2.00000
      4     -13.4451      2.00000
      5     -11.1507      2.00000
      6      -9.3837      2.00000
      7      -7.7888      2.00000
      8      -6.8246      2.00000
      9      -4.7861      2.00000
     10      -4.6305      2.00000
     11       1.0839      0.00000
     12       3.4710      0.00000
     13       3.7680      0.00000
     14       3.9182      0.00000

 k-point    17 :       0.2500    0.1429    0.5000
  band No.  band energies     occupation 
      1     -24.6755      2.00000
      2     -21.7004      2.00000
      3     -14.9165      2.00000
      4     -13.0778      2.00000
      5     -10.7844      2.00000
      6     -10.2094      2.00000
      7      -9.1216      2.00000
      8      -7.4014      2.00000
      9      -4.3959      2.00000
     10      -4.2505      2.00000
     11       1.4073      0.00000
     12       3.1626      0.00000
     13       3.6289      0.00000
     14       4.1987      0.00000

 k-point    18 :       0.5000    0.1429    0.5000
  band No.  band energies     occupation 
      1     -23.5105      2.00000
      2     -23.5105      2.00000
      3     -12.3601      2.00000
      4     -12.3601      2.00000
      5     -11.3007      2.00000
      6     -11.3007      2.00000
      7      -9.2921      2.00000
      8      -9.2921      2.00000
      9      -4.0031      2.00000
     10      -4.0031      2.00000
     11       2.1788      0.00000
     12       2.1788      0.00000
     13       4.6790      0.00000
     14       4.6790      0.00000

 k-point    19 :       0.0000    0.2857    0.5000
  band No.  band energies     occupation 
      1     -23.9183      2.00000
      2     -19.5234      2.00000
      3     -16.3755      2.00000
      4     -13.5472      2.00000
      5     -12.4671      2.00000
      6     -10.7480      2.00000
      7      -8.9167      2.00000
      8      -8.7495      2.00000
      9      -4.7928      2.00000
     10      -4.0849      2.00000
     11       1.9361      0.00000
     12       3.9998      0.00000
     13       4.3686      0.00000
     14       5.2552      0.00000

 k-point    20 :       0.2500    0.2857    0.5000
  band No.  band energies     occupation 
      1     -23.5356      2.00000
      2     -20.7505      2.00000
      3     -15.4560      2.00000
      4     -12.5879      2.00000
      5     -12.3556      2.00000
      6     -11.5918      2.00000
      7      -9.6157      2.00000
      8      -8.3271      2.00000
      9      -4.4619      2.00000
     10      -4.0674      2.00000
     11       1.9295      0.00000
     12       3.4884      0.00000
     13       4.0889      0.00000
     14       5.3976      0.00000

 k-point    21 :       0.5000    0.2857    0.5000
  band No.  band energies     occupation 
      1     -22.4215      2.00000
      2     -22.4215      2.00000
      3     -14.0640      2.00000
      4     -14.0640      2.00000
      5     -10.9287      2.00000
      6     -10.9287      2.00000
      7      -9.7494      2.00000
      8      -9.7494      2.00000
      9      -4.0932      2.00000
     10      -4.0932      2.00000
     11       2.6069      0.00000
     12       2.6069      0.00000
     13       4.5648      0.00000
     14       4.5648      0.00000

 k-point    22 :       0.0000    0.4286    0.5000
  band No.  band energies     occupation 
      1     -22.0948      2.00000
      2     -20.0267      2.00000
      3     -15.9832      2.00000
      4     -13.9451      2.00000
      5     -13.1408      2.00000
      6     -11.1429      2.00000
      7     -10.5475      2.00000
      8      -9.1742      2.00000
      9      -4.6626      2.00000
     10      -4.0808      2.00000
     11       3.1405      0.00000
     12       4.1639      0.00000
     13       5.7785      0.00000
     14       5.8443      0.00000

 k-point    23 :       0.2500    0.4286    0.5000
  band No.  band energies     occupation 
      1     -21.7677      2.00000
      2     -20.1604      2.00000
      3     -16.8135      2.00000
      4     -15.2160      2.00000
      5     -11.4868      2.00000
      6     -10.4868      2.00000
      7      -9.7552      2.00000
      8      -9.3341      2.00000
      9      -4.7738      2.00000
     10      -4.3098      2.00000
     11       2.7329      0.00000
     12       3.9336      0.00000
     13       4.5713      0.00000
     14       6.1808      0.00000

 k-point    24 :       0.5000    0.4286    0.5000
  band No.  band energies     occupation 
      1     -20.9162      2.00000
      2     -20.9162      2.00000
      3     -16.6515      2.00000
      4     -16.6515      2.00000
      5      -9.9354      2.00000
      6      -9.9354      2.00000
      7      -9.4371      2.00000
      8      -9.4371      2.00000
      9      -4.6936      2.00000
     10      -4.6936      2.00000
     11       2.4680      0.00000
     12       2.4680      0.00000
     13       4.7817      0.00000
     14       4.7817      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
 10.291  13.688  -0.000  -0.004   0.000   0.000   0.013  -0.000
 13.688  18.204  -0.000  -0.006   0.000   0.000   0.017  -0.000
 -0.000  -0.000  -4.430  -0.000   0.000   8.676   0.000  -0.000
 -0.004  -0.006  -0.000  -4.423   0.000   0.000   8.663  -0.000
  0.000   0.000   0.000   0.000  -4.430  -0.000  -0.000   8.676
  0.000   0.000   8.676   0.000  -0.000 -19.134  -0.000   0.000
  0.013   0.017   0.000   8.663  -0.000  -0.000 -19.108   0.000
 -0.000  -0.000  -0.000  -0.000   8.676   0.000   0.000 -19.135
 total augmentation occupancy for first ion, spin component:           1
  7.277  -3.218   0.000  -0.079  -0.000   0.000  -0.035  -0.000
 -3.218   1.523   0.000   0.126   0.000   0.000   0.027   0.000
  0.000   0.000   1.504   0.000   0.000   0.137   0.000   0.000
 -0.079   0.126  -0.000   1.563   0.000   0.000   0.125   0.000
 -0.000   0.000   0.000   0.000   1.504   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    0.0309: real time    0.0310
    FORLOC:  cpu time    0.0035: real time    0.0036
    FORNL :  cpu time    0.0116: real time    0.0118
    STRESS:  cpu time    0.1107: real time    0.1114
    FORCOR:  cpu time    0.0316: real time    0.0319
    FORHAR:  cpu time    0.0090: real time    0.0092
    MIXING:  cpu time    0.0023: real time    0.0023
    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)   -0.42039

 E6    (eV) :    -0.3049
 E8    (eV) :    -0.1155
 % E8        : 27.47
    FORVDW:  cpu time    0.0346: real time    0.0366

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    12.91951    12.91951    12.91951
  Ewald    2979.48471  2979.45447 -3628.92954    -0.00000     0.00000     0.02535
  Hartree  2998.54238  2998.53076 -2938.03181    -0.00000     0.00000     0.00591
  E(xc)     -79.31392   -79.31400   -80.32873    -0.00000     0.00000     0.00011
  Local   -6205.81357 -6205.78722  6300.87903    -0.00000     0.00000    -0.02946
  n-local   -34.95621   -34.95602   -43.25191     0.18827     0.11666    -0.00069
  augment     1.15439     1.15476     2.45357    -0.00000    -0.00000     0.00000
  Kinetic   327.40417   327.40477   373.45170    -2.05178    -1.02035     0.00003
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42131    -0.42131    -0.04974     0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.99984    -1.01427    -0.88791     0.00000     0.00000     0.00124
  in kB     -11.62128   -11.78895   -10.32026     0.00000     0.00000     0.01441
  external pressure =      -11.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      137.84
      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 14.000000000     0.000000000  0.000000000  0.071428571

  length of vectors
     4.129367352  2.384390116 14.000000000     0.242167847  0.419394458  0.071428571


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.286E-01 -.146E-08 -.111E+03   0.243E-01 0.334E-07 0.115E+03   0.440E-02 -.210E-16 -.474E+01   0.247E-06 -.299E-13 -.104E-03
   -.286E-01 -.264E-07 -.111E+03   0.244E-01 -.334E-07 0.115E+03   0.440E-02 -.157E-16 -.474E+01   0.247E-06 0.584E-13 -.104E-03
   -.386E-04 -.361E-10 -.141E+03   0.163E-03 0.947E-09 0.146E+03   0.186E-03 0.379E-18 -.510E+01   0.681E-07 -.347E-14 0.259E-04
   -.297E-04 -.107E-07 -.141E+03   0.162E-03 -.947E-09 0.146E+03   0.186E-03 0.283E-18 -.510E+01   0.681E-07 0.542E-14 0.259E-04
   0.239E-01 -.830E-09 0.230E+03   -.245E-01 0.349E-07 -.261E+03   0.231E-03 -.155E-17 0.314E+02   -.107E-05 -.411E-13 -.214E-03
   0.239E-01 -.834E-07 0.230E+03   -.245E-01 -.349E-07 -.261E+03   0.231E-03 -.163E-17 0.314E+02   -.107E-05 0.547E-14 -.214E-03
 -----------------------------------------------------------------------------------------------
   -.950E-02 -.123E-06 -.431E+02   -.464E-14 0.359E-14 0.000E+00   0.964E-02 -.393E-16 0.431E+02   -.152E-05 -.510E-14 -.585E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.56291      0.00000      1.68468         0.000155      0.000000     -0.681367
      1.49823      1.19220      1.68468         0.000155      0.000000     -0.681367
      3.56289      0.00000      2.81873         0.000292     -0.000000     -0.028641
      1.49821      1.19220      2.81873         0.000292     -0.000000     -0.028641
      2.18645      0.00000      1.17515        -0.000447     -0.000000      0.710008
      0.12176      1.19220      1.17515        -0.000447     -0.000000      0.710008
 -----------------------------------------------------------------------------------
    total drift:                                0.000135     -0.000000     -0.000160


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.43310190 eV

  energy  without entropy=      -41.43310190  energy(sigma->0) =      -41.43310190
  enthalpy is  TOTEN    =       -41.43301586 eV   P V=        0.00008604



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


    POTLOK:  cpu time    0.0306: real time    0.0307


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


     LOOP+:  cpu time    6.3214: real time    6.3649
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    44365. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       4186. kBytes
   fftplans  :       2766. kBytes
   grid      :       4997. kBytes
   one-center:          3. kBytes
   wavefun   :       2413. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        7.066
                            User time (sec):        6.830
                          System time (sec):        0.236
                         Elapsed time (sec):        7.151
  
                   Maximum memory used (kb):       80456.
                   Average memory used (kb):           0.
  
                          Minor page faults:        21649
                          Major page faults:            0
                 Voluntary context switches:         1686
