 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.23  16:52:37
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    2 groups


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


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

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

 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0057 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0004 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0103 (will be added to EATOM!!)
 
 
 POSCAR: findsym-output                          
  positions in direct lattice
  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  0.075  0.075  0.075-   5 1.10  10 1.48  11 1.48  12 1.48
   2  0.425  0.925  0.575-   6 1.10   9 1.48  11 1.48  12 1.48
   3  0.925  0.575  0.425-   7 1.10   9 1.48  10 1.48  12 1.48
   4  0.575  0.425  0.925-   8 1.10   9 1.48  10 1.48  11 1.48
   5  0.918  0.918  0.918-   1 1.10
   6  0.582  0.082  0.418-   2 1.10
   7  0.082  0.418  0.582-   3 1.10
   8  0.418  0.582  0.082-   4 1.10
   9  0.612  0.612  0.612-   2 1.48   3 1.48   4 1.48
  10  0.888  0.388  0.112-   1 1.48   3 1.48   4 1.48
  11  0.388  0.112  0.888-   1 1.48   2 1.48   4 1.48
  12  0.112  0.888  0.388-   1 1.48   2 1.48   3 1.48
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     4.0272212029
  
  Lattice vectors:
  
 A1 = (   4.0272212029,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0272212029,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0272212029)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found 12 space group operations
 (whereof  3 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_3 .
 The point group associated with its full space group is T   .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found 12 space group operations
 (whereof  3 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_3 .
 The point group associated with its full space group is T   .


 Subroutine INISYM returns: Found 12 space group operations
 (whereof  3 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
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   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    3     1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    4     1.000000   180.000000     0.000000     0.000000     1.000000     0.500000     0.000000     0.500000
    5     1.000000   120.000000    -0.577350     0.577350     0.577350     0.500000     0.000000     0.500000
    6     1.000000   120.000000    -0.577350     0.577350    -0.577350     0.500000     0.000000     0.500000
    7     1.000000   120.000000     0.577350    -0.577350     0.577350     0.500000     0.500000     0.000000
    8     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.500000     0.500000     0.000000
    9     1.000000   180.000000     1.000000     0.000000     0.000000     0.500000     0.500000     0.000000
   10     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.500000     0.500000
   11     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.500000     0.500000
   12     1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.500000     0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     24 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.142857  0.000000  0.000000      6.000000
  0.285714  0.000000  0.000000      6.000000
  0.428571  0.000000  0.000000      6.000000
  0.142857  0.142857  0.000000     12.000000
  0.285714  0.142857  0.000000     12.000000
  0.428571  0.142857  0.000000     12.000000
  0.142857  0.285714  0.000000     12.000000
  0.285714  0.285714  0.000000     12.000000
  0.428571  0.285714  0.000000     12.000000
  0.142857  0.428571  0.000000     12.000000
  0.285714  0.428571  0.000000     12.000000
  0.428571  0.428571  0.000000     12.000000
  0.142857  0.142857  0.142857      8.000000
  0.285714  0.142857  0.142857     24.000000
  0.428571  0.142857  0.142857     24.000000
  0.285714  0.285714  0.142857     24.000000
  0.428571  0.285714  0.142857     24.000000
  0.285714  0.428571  0.142857     24.000000
  0.428571  0.428571  0.142857     24.000000
  0.285714  0.285714  0.285714      8.000000
  0.428571  0.285714  0.285714     24.000000
  0.428571  0.428571  0.285714     24.000000
  0.428571  0.428571  0.428571      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.035473  0.000000  0.000000      6.000000
  0.070946  0.000000  0.000000      6.000000
  0.106419  0.000000  0.000000      6.000000
  0.035473  0.035473  0.000000     12.000000
  0.070946  0.035473  0.000000     12.000000
  0.106419  0.035473  0.000000     12.000000
  0.035473  0.070946  0.000000     12.000000
  0.070946  0.070946  0.000000     12.000000
  0.106419  0.070946  0.000000     12.000000
  0.035473  0.106419  0.000000     12.000000
  0.070946  0.106419  0.000000     12.000000
  0.106419  0.106419  0.000000     12.000000
  0.035473  0.035473  0.035473      8.000000
  0.070946  0.035473  0.035473     24.000000
  0.106419  0.035473  0.035473     24.000000
  0.070946  0.070946  0.035473     24.000000
  0.106419  0.070946  0.035473     24.000000
  0.070946  0.106419  0.035473     24.000000
  0.106419  0.106419  0.035473     24.000000
  0.070946  0.070946  0.070946      8.000000
  0.106419  0.070946  0.070946     24.000000
  0.106419  0.106419  0.070946     24.000000
  0.106419  0.106419  0.106419      8.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     24   k-points in BZ     NKDIM =     24   number of bands    NBANDS=     28
   number of dos      NEDOS =    301   number of ions     NIONS =     12
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  32768
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   6372
   dimension x,y,z NGX =    32 NGY =   32 NGZ =   32
   dimension x,y,z NGXF=    64 NGYF=   64 NGZF=   64
   support grid    NGXF=    64 NGYF=   64 NGZF=   64
   ions per type =               4   4   4
   NGX,Y,Z   is equivalent  to a cutoff of  13.21, 13.21, 13.21 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.42, 26.42, 26.42 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  =  600.0 eV  44.10 Ry    6.64 a.u.   8.04  8.04  8.04*2*pi/ulx,y,z
   ENINI  =  600.0     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=  -0.371E-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 =      40.0000    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 =  0.89E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       5.44        36.73
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.390239  2.627170 26.296842  1.932763
  Thomas-Fermi vector in A             =   2.514193
 
 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            8
 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  :      600.00
  volume of cell :       65.32
      direct lattice vectors                 reciprocal lattice vectors
     4.027221203  0.000000000  0.000000000     0.248310175  0.000000000  0.000000000
     0.000000000  4.027221203  0.000000000     0.000000000  0.248310175  0.000000000
     0.000000000  0.000000000  4.027221203     0.000000000  0.000000000  0.248310175

  length of vectors
     4.027221203  4.027221203  4.027221203     0.248310175  0.248310175  0.248310175


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.003
   0.03547288  0.00000000  0.00000000       0.017
   0.07094576  0.00000000  0.00000000       0.017
   0.10641865  0.00000000  0.00000000       0.017
   0.03547288  0.03547288  0.00000000       0.035
   0.07094576  0.03547288  0.00000000       0.035
   0.10641865  0.03547288  0.00000000       0.035
   0.03547288  0.07094576  0.00000000       0.035
   0.07094576  0.07094576  0.00000000       0.035
   0.10641865  0.07094576  0.00000000       0.035
   0.03547288  0.10641865  0.00000000       0.035
   0.07094576  0.10641865  0.00000000       0.035
   0.10641865  0.10641865  0.00000000       0.035
   0.03547288  0.03547288  0.03547288       0.023
   0.07094576  0.03547288  0.03547288       0.070
   0.10641865  0.03547288  0.03547288       0.070
   0.07094576  0.07094576  0.03547288       0.070
   0.10641865  0.07094576  0.03547288       0.070
   0.07094576  0.10641865  0.03547288       0.070
   0.10641865  0.10641865  0.03547288       0.070
   0.07094576  0.07094576  0.07094576       0.023
   0.10641865  0.07094576  0.07094576       0.070
   0.10641865  0.10641865  0.07094576       0.070
   0.10641865  0.10641865  0.10641865       0.023
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.003
   0.14285714  0.00000000  0.00000000       0.017
   0.28571429  0.00000000  0.00000000       0.017
   0.42857143  0.00000000  0.00000000       0.017
   0.14285714  0.14285714  0.00000000       0.035
   0.28571429  0.14285714  0.00000000       0.035
   0.42857143  0.14285714  0.00000000       0.035
   0.14285714  0.28571429  0.00000000       0.035
   0.28571429  0.28571429  0.00000000       0.035
   0.42857143  0.28571429  0.00000000       0.035
   0.14285714  0.42857143  0.00000000       0.035
   0.28571429  0.42857143  0.00000000       0.035
   0.42857143  0.42857143  0.00000000       0.035
   0.14285714  0.14285714  0.14285714       0.023
   0.28571429  0.14285714  0.14285714       0.070
   0.42857143  0.14285714  0.14285714       0.070
   0.28571429  0.28571429  0.14285714       0.070
   0.42857143  0.28571429  0.14285714       0.070
   0.28571429  0.42857143  0.14285714       0.070
   0.42857143  0.42857143  0.14285714       0.070
   0.28571429  0.28571429  0.28571429       0.023
   0.42857143  0.28571429  0.28571429       0.070
   0.42857143  0.42857143  0.28571429       0.070
   0.42857143  0.42857143  0.42857143       0.023
 
 position of ions in fractional coordinates (direct lattice) 
   0.07479000  0.07479000  0.07479000
   0.42521000  0.92521000  0.57479000
   0.92521000  0.57479000  0.42521000
   0.57479000  0.42521000  0.92521000
   0.91773999  0.91773999  0.91773999
   0.58226001  0.08226000  0.41773999
   0.08226000  0.41773999  0.58226001
   0.41773999  0.58226001  0.08226000
   0.61183000  0.61183000  0.61183000
   0.88817000  0.38817000  0.11183000
   0.38817000  0.11183000  0.88817000
   0.11183000  0.88817000  0.38817000
 
 position of ions in cartesian coordinates  (Angst):
   0.30119588  0.30119588  0.30119588
   1.71241472  3.72602533  2.31480648
   3.72602533  2.31480648  1.71241472
   2.31480648  1.71241472  3.72602533
   3.69594193  3.69594193  3.69594193
   2.34488987  0.33127921  1.68233133
   0.33127921  1.68233133  2.34488987
   1.68233133  2.34488987  0.33127921
   2.46397473  2.46397473  2.46397473
   3.57685707  1.56324647  0.45036413
   1.56324647  0.45036413  3.57685707
   0.45036413  3.57685707  1.56324647
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    2109
 k-point  2 :   0.1429 0.0000 0.0000  plane waves:    2164
 k-point  3 :   0.2857 0.0000 0.0000  plane waves:    2176
 k-point  4 :   0.4286 0.0000 0.0000  plane waves:    2160
 k-point  5 :   0.1429 0.1429 0.0000  plane waves:    2173
 k-point  6 :   0.2857 0.1429 0.0000  plane waves:    2185
 k-point  7 :   0.4286 0.1429 0.0000  plane waves:    2164
 k-point  8 :   0.1429 0.2857 0.0000  plane waves:    2185
 k-point  9 :   0.2857 0.2857 0.0000  plane waves:    2179
 k-point 10 :   0.4286 0.2857 0.0000  plane waves:    2188
 k-point 11 :   0.1429 0.4286 0.0000  plane waves:    2164
 k-point 12 :   0.2857 0.4286 0.0000  plane waves:    2188
 k-point 13 :   0.4286 0.4286 0.0000  plane waves:    2180
 k-point 14 :   0.1429 0.1429 0.1429  plane waves:    2160
 k-point 15 :   0.2857 0.1429 0.1429  plane waves:    2189
 k-point 16 :   0.4286 0.1429 0.1429  plane waves:    2187
 k-point 17 :   0.2857 0.2857 0.1429  plane waves:    2176
 k-point 18 :   0.4286 0.2857 0.1429  plane waves:    2172
 k-point 19 :   0.2857 0.4286 0.1429  plane waves:    2172
 k-point 20 :   0.4286 0.4286 0.1429  plane waves:    2185
 k-point 21 :   0.2857 0.2857 0.2857  plane waves:    2187
 k-point 22 :   0.4286 0.2857 0.2857  plane waves:    2180
 k-point 23 :   0.4286 0.4286 0.2857  plane waves:    2191
 k-point 24 :   0.4286 0.4286 0.4286  plane waves:    2224

 maximum and minimum number of plane-waves per node :       285      252

 maximum number of plane-waves:      2224
 maximum index in each direction: 
   IXMAX=    8   IYMAX=    8   IZMAX=    8
   IXMIN=   -8   IYMIN=   -8   IZMIN=   -8


 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    34883. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1353. kBytes
   fftplans  :        683. kBytes
   grid      :       1239. kBytes
   one-center:          6. kBytes
   wavefun   :       1602. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 17   NGY = 17   NGZ = 17
  (NGX  = 64   NGY  = 64   NGZ  = 64)
  gives a total of   4913 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      40.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          388 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.440
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0015: real time    0.0015


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


    POTLOK:  cpu time    0.0085: real time    0.0111
    SETDIJ:  cpu time    0.0006: real time    0.0008
     EDDAV:  cpu time    0.1285: real time    0.1311
       DOS:  cpu time    0.0008: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1384: real time    0.1439

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.1657715E+03  (-0.2358221E+04)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -310.41653685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.33233500
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00040191
  eigenvalues    EBANDS =        67.89412615
  atomic energy  EATOM  =      1696.70633488
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       165.77152790 eV

  energy without entropy =      165.77192981  energy(sigma->0) =      165.77172886


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




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


     EDDAV:  cpu time    0.1370: real time    0.1374
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1372: real time    0.1376

 eigenvalue-minimisations  :  1652
 total energy-change (2. order) :-0.2393051E+03  (-0.2324023E+03)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -310.41653685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.33233500
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -171.41135468
  atomic energy  EATOM  =      1696.70633488
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -73.53355101 eV

  energy without entropy =      -73.53355101  energy(sigma->0) =      -73.53355101


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




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


     EDDAV:  cpu time    0.1543: real time    0.1549
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1546: real time    0.1551

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.1081127E+02  (-0.1076255E+02)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -310.41653685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.33233500
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -182.22262784
  atomic energy  EATOM  =      1696.70633488
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.34482417 eV

  energy without entropy =      -84.34482417  energy(sigma->0) =      -84.34482417


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




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


     EDDAV:  cpu time    0.1418: real time    0.1423
       DOS:  cpu time    0.0003: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1421: real time    0.1426

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.9770991E-01  (-0.9753562E-01)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -310.41653685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.33233500
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -182.32033775
  atomic energy  EATOM  =      1696.70633488
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.44253408 eV

  energy without entropy =      -84.44253408  energy(sigma->0) =      -84.44253408


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




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


     EDDAV:  cpu time    0.1454: real time    0.1459
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0107: real time    0.0111
    MIXING:  cpu time    0.0010: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.1574: real time    0.1587

 eigenvalue-minimisations  :  1748
 total energy-change (2. order) :-0.1740388E-02  (-0.1739741E-02)
 number of electron      40.0000008 magnetization 
 augmentation part        1.5661649 magnetization 

 Broyden mixing:
  rms(total) = 0.14106E+01    rms(broyden)= 0.14105E+01
  rms(prec ) = 0.26724E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -310.41653685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.33233500
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -182.32207814
  atomic energy  EATOM  =      1696.70633488
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.44427447 eV

  energy without entropy =      -84.44427447  energy(sigma->0) =      -84.44427447


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




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


    POTLOK:  cpu time    0.0064: real time    0.0066
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1373: real time    0.1376
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0096: real time    0.0096
    MIXING:  cpu time    0.0009: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.1557: real time    0.1564

 eigenvalue-minimisations  :  1668
 total energy-change (2. order) : 0.2837828E+01  (-0.4986388E+00)
 number of electron      40.0000007 magnetization 
 augmentation part        1.4480108 magnetization 

 Broyden mixing:
  rms(total) = 0.75014E+00    rms(broyden)= 0.75013E+00
  rms(prec ) = 0.12614E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6806
  1.6806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -342.08857611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       148.76914453
  PAW double counting   =      1990.75610035    -1998.60312196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -149.47906910
  atomic energy  EATOM  =      1696.70633488
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.60644603 eV

  energy without entropy =      -81.60644603  energy(sigma->0) =      -81.60644603


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




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


    POTLOK:  cpu time    0.0064: real time    0.0066
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1414: real time    0.1418
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0096: real time    0.0097
    MIXING:  cpu time    0.0006: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.1595: real time    0.1601

 eigenvalue-minimisations  :  1748
 total energy-change (2. order) : 0.5563687E+00  (-0.1033856E+00)
 number of electron      40.0000007 magnetization 
 augmentation part        1.4174513 magnetization 

 Broyden mixing:
  rms(total) = 0.32738E+00    rms(broyden)= 0.32738E+00
  rms(prec ) = 0.46805E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8687
  1.2216  2.5159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -361.24679795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.40288417
  PAW double counting   =      2859.76212344    -2868.15479140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.85257187
  atomic energy  EATOM  =      1696.70633488
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.05007736 eV

  energy without entropy =      -81.05007736  energy(sigma->0) =      -81.05007736


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




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


    POTLOK:  cpu time    0.0064: real time    0.0066
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1388: real time    0.1391
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0097: real time    0.0097
    MIXING:  cpu time    0.0006: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.1569: real time    0.1575

 eigenvalue-minimisations  :  1716
 total energy-change (2. order) : 0.2803982E-01  (-0.1577457E-01)
 number of electron      40.0000007 magnetization 
 augmentation part        1.4181295 magnetization 

 Broyden mixing:
  rms(total) = 0.72578E-01    rms(broyden)= 0.72577E-01
  rms(prec ) = 0.10979E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6836
  2.3999  1.2243  1.4267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.57562836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.04203116
  PAW double counting   =      3473.43727710    -3482.06110568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.90368802
  atomic energy  EATOM  =      1696.70633488
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.02203754 eV

  energy without entropy =      -81.02203754  energy(sigma->0) =      -81.02203754


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




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


    POTLOK:  cpu time    0.0064: real time    0.0066
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1314: real time    0.1318
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0098: real time    0.0098
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.1495: real time    0.1502

 eigenvalue-minimisations  :  1620
 total energy-change (2. order) : 0.9740564E-03  (-0.2533254E-02)
 number of electron      40.0000007 magnetization 
 augmentation part        1.4162232 magnetization 

 Broyden mixing:
  rms(total) = 0.21791E-01    rms(broyden)= 0.21791E-01
  rms(prec ) = 0.34333E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6243
  2.5259  1.0894  1.0894  1.7926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.26570191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.02695772
  PAW double counting   =      3533.38955938    -3541.99427216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -125.21668277
  atomic energy  EATOM  =      1696.70633488
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.02106348 eV

  energy without entropy =      -81.02106348  energy(sigma->0) =      -81.02106348


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




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


    POTLOK:  cpu time    0.0064: real time    0.0066
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1441: real time    0.1445
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0106: real time    0.0106
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.1631: real time    0.1637

 eigenvalue-minimisations  :  1684
 total energy-change (2. order) :-0.2557807E-03  (-0.1324491E-03)
 number of electron      40.0000007 magnetization 
 augmentation part        1.4170277 magnetization 

 Broyden mixing:
  rms(total) = 0.57581E-02    rms(broyden)= 0.57581E-02
  rms(prec ) = 0.96669E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5891
  2.4443  1.0496  1.2759  1.7112  1.4647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.48897465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05305006
  PAW double counting   =      3576.14202229    -3584.75173131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -125.01476191
  atomic energy  EATOM  =      1696.70633488
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.02131926 eV

  energy without entropy =      -81.02131926  energy(sigma->0) =      -81.02131926


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




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


    POTLOK:  cpu time    0.0068: real time    0.0070
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1277: real time    0.1280
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0096: real time    0.0096
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.1461: real time    0.1467

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.1082463E-03  (-0.4500399E-04)
 number of electron      40.0000007 magnetization 
 augmentation part        1.4174565 magnetization 

 Broyden mixing:
  rms(total) = 0.36817E-02    rms(broyden)= 0.36815E-02
  rms(prec ) = 0.74495E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6517
  2.6196  2.3324  1.8139  1.0665  1.0389  1.0389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.53656674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05343819
  PAW double counting   =      3570.66295289    -3579.26951108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.97081703
  atomic energy  EATOM  =      1696.70633488
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.02142751 eV

  energy without entropy =      -81.02142751  energy(sigma->0) =      -81.02142751


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




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


    POTLOK:  cpu time    0.0064: real time    0.0066
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1417: real time    0.1420
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0095: real time    0.0095
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.1596: real time    0.1601

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2562064E-05  (-0.1097563E-04)
 number of electron      40.0000007 magnetization 
 augmentation part        1.4170051 magnetization 

 Broyden mixing:
  rms(total) = 0.13050E-02    rms(broyden)= 0.13050E-02
  rms(prec ) = 0.16466E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6374
  2.7088  2.2794  1.7571  1.6018  1.1038  1.1038  0.9073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.61498824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05913520
  PAW double counting   =      3570.77315178    -3579.37898898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.89881096
  atomic energy  EATOM  =      1696.70633488
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.02142495 eV

  energy without entropy =      -81.02142495  energy(sigma->0) =      -81.02142495


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




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


    POTLOK:  cpu time    0.0064: real time    0.0066
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1351: real time    0.1354
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0096: real time    0.0096
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.1531: real time    0.1537

 eigenvalue-minimisations  :  1684
 total energy-change (2. order) :-0.4605485E-05  (-0.1313851E-05)
 number of electron      40.0000007 magnetization 
 augmentation part        1.4170748 magnetization 

 Broyden mixing:
  rms(total) = 0.39489E-03    rms(broyden)= 0.39486E-03
  rms(prec ) = 0.65002E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6557
  2.9308  2.5167  1.8021  1.8021  1.1790  0.9387  1.0381  1.0381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.60901011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05881016
  PAW double counting   =      3569.45952857    -3578.06404963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.90578480
  atomic energy  EATOM  =      1696.70633488
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.02142955 eV

  energy without entropy =      -81.02142955  energy(sigma->0) =      -81.02142955


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




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


    POTLOK:  cpu time    0.0064: real time    0.0066
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1479: real time    0.1483
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0097: real time    0.0097
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.1660: real time    0.1667

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.2446573E-06  (-0.3520343E-07)
 number of electron      40.0000007 magnetization 
 augmentation part        1.4170832 magnetization 

 Broyden mixing:
  rms(total) = 0.31796E-03    rms(broyden)= 0.31796E-03
  rms(prec ) = 0.54433E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6887
  2.9475  2.5661  2.0003  1.8985  1.6235  1.0963  1.0963  1.0122  0.9578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.60866486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05874415
  PAW double counting   =      3568.96289862    -3577.56733044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.90615353
  atomic energy  EATOM  =      1696.70633488
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.02142980 eV

  energy without entropy =      -81.02142980  energy(sigma->0) =      -81.02142980


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




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


    POTLOK:  cpu time    0.0064: real time    0.0066
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1437: real time    0.1440
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0096: real time    0.0096
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.1617: real time    0.1624

 eigenvalue-minimisations  :  1676
 total energy-change (2. order) : 0.2103834E-06  (-0.6672496E-07)
 number of electron      40.0000007 magnetization 
 augmentation part        1.4171079 magnetization 

 Broyden mixing:
  rms(total) = 0.55378E-04    rms(broyden)= 0.55369E-04
  rms(prec ) = 0.10178E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6590
  2.9602  2.5503  2.5503  1.8795  1.5511  1.0846  1.0846  0.8947  1.0171  1.0171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.60861999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05871891
  PAW double counting   =      3568.92416302    -3577.52882908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.90593871
  atomic energy  EATOM  =      1696.70633488
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.02142959 eV

  energy without entropy =      -81.02142959  energy(sigma->0) =      -81.02142959


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




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


    POTLOK:  cpu time    0.0064: real time    0.0066
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1257: real time    0.1260
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0097: real time    0.0097
    MIXING:  cpu time    0.0012: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.1444: real time    0.1450

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.3954210E-07  (-0.3807734E-08)
 number of electron      40.0000007 magnetization 
 augmentation part        1.4171044 magnetization 

 Broyden mixing:
  rms(total) = 0.56649E-04    rms(broyden)= 0.56648E-04
  rms(prec ) = 0.76510E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6479
  2.9967  2.5741  2.4233  1.7532  1.7532  1.1501  1.1501  1.2104  1.2104  0.9049
  1.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.60870307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05874159
  PAW double counting   =      3568.98366305    -3577.58836024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.90584714
  atomic energy  EATOM  =      1696.70633488
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.02142955 eV

  energy without entropy =      -81.02142955  energy(sigma->0) =      -81.02142955


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




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


    POTLOK:  cpu time    0.0064: real time    0.0066
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0898: real time    0.0900
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0096: real time    0.0097
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.1080: real time    0.1085

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.2951720E-07  (-0.4906664E-09)
 number of electron      40.0000007 magnetization 
 augmentation part        1.4171015 magnetization 

 Broyden mixing:
  rms(total) = 0.11191E-04    rms(broyden)= 0.11190E-04
  rms(prec ) = 0.19163E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6906
  3.0404  2.5468  2.5468  2.4635  1.8869  1.5680  1.1122  1.1122  0.9332  0.9739
  1.0519  1.0519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.60906263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05876638
  PAW double counting   =      3568.96721997    -3577.57188777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.90554178
  atomic energy  EATOM  =      1696.70633488
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.02142958 eV

  energy without entropy =      -81.02142958  energy(sigma->0) =      -81.02142958


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




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


    POTLOK:  cpu time    0.0064: real time    0.0066
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0888: real time    0.0890
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0965: real time    0.0970

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.3727337E-08  (-0.2377062E-09)
 number of electron      40.0000007 magnetization 
 augmentation part        1.4171015 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.60897150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05875906
  PAW double counting   =      3568.97568126    -3577.58033689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.90563777
  atomic energy  EATOM  =      1696.70633488
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.02142958 eV

  energy without entropy =      -81.02142958  energy(sigma->0) =      -81.02142958


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




 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 -50.3629       2 -50.3629       3 -50.3629       4 -50.3629       5 -32.0562
       6 -32.0562       7 -32.0562       8 -32.0562       9 -63.1528      10 -63.1528
      11 -63.1528      12 -63.1528
 
 
 
 E-fermi :   6.4971     XC(G=0): -11.8206     alpha+bet :-13.1497


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.9126      2.00000
      2     -11.5411      2.00000
      3     -11.5411      2.00000
      4     -11.5411      2.00000
      5      -6.0341      2.00000
      6      -6.0341      2.00000
      7      -6.0341      2.00000
      8      -3.6680      2.00000
      9      -3.6680      2.00000
     10      -3.6680      2.00000
     11      -2.1033      2.00000
     12      -2.1033      2.00000
     13      -0.1983      2.00000
     14       1.0131      2.00000
     15       1.0131      2.00000
     16       1.0131      2.00000
     17       3.7395      2.00000
     18       3.7395      2.00000
     19       3.7395      2.00000
     20       6.3653      2.00000
     21      11.0184      0.00000
     22      11.0184      0.00000
     23      11.0184      0.00000
     24      12.9702      0.00000
     25      13.7848      0.00000
     26      13.7848      0.00000
     27      13.7848      0.00000
     28      14.9234      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.7937      2.00000
      2     -12.3884      2.00000
      3     -11.4337      2.00000
      4     -10.8103      2.00000
      5      -7.0101      2.00000
      6      -6.2684      2.00000
      7      -5.0984      2.00000
      8      -4.1208      2.00000
      9      -3.6644      2.00000
     10      -2.8751      2.00000
     11      -2.2326      2.00000
     12      -1.9288      2.00000
     13      -0.3894      2.00000
     14       0.8099      2.00000
     15       1.0538      2.00000
     16       1.1297      2.00000
     17       3.5191      2.00000
     18       3.9019      2.00000
     19       3.9089      2.00000
     20       6.2497      2.00000
     21      10.2210      0.00000
     22      11.2833      0.00000
     23      12.2304      0.00000
     24      12.6852      0.00000
     25      14.0108      0.00000
     26      14.1784      0.00000
     27      14.2653      0.00000
     28      14.8509      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.4429      2.00000
      2     -13.2831      2.00000
      3     -11.1245      2.00000
      4     -10.2961      2.00000
      5      -7.7677      2.00000
      6      -6.8384      2.00000
      7      -4.7117      2.00000
      8      -3.7306      2.00000
      9      -3.7150      2.00000
     10      -2.5450      2.00000
     11      -2.0962      2.00000
     12      -1.5614      2.00000
     13      -0.5516      2.00000
     14       0.3825      2.00000
     15       0.9697      2.00000
     16       1.2356      2.00000
     17       3.3619      2.00000
     18       4.1334      2.00000
     19       4.2119      2.00000
     20       5.9328      2.00000
     21       9.9867      0.00000
     22      12.0408      0.00000
     23      12.1083      0.00000
     24      13.6186      0.00000
     25      14.5275      0.00000
     26      14.6040      0.00000
     27      15.0893      0.00000
     28      15.2256      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.8795      2.00000
      2     -14.1401      2.00000
      3     -10.6707      2.00000
      4     -10.2600      2.00000
      5      -7.9408      2.00000
      6      -7.4937      2.00000
      7      -4.4635      2.00000
      8      -4.0546      2.00000
      9      -3.0749      2.00000
     10      -2.7630      2.00000
     11      -1.5613      2.00000
     12      -1.3437      2.00000
     13      -0.4819      2.00000
     14      -0.1153      2.00000
     15       0.9369      2.00000
     16       1.1175      2.00000
     17       3.5658      2.00000
     18       3.9772      2.00000
     19       4.7871      2.00000
     20       5.4501      2.00000
     21      10.3514      0.00000
     22      11.1598      0.00000
     23      13.3174      0.00000
     24      14.4855      0.00000
     25      14.5483      0.00000
     26      14.6055      0.00000
     27      15.8376      0.00000
     28      16.0509      0.00000

 k-point     5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -15.6763      2.00000
      2     -12.6069      2.00000
      3     -11.5908      2.00000
      4     -10.4794      2.00000
      5      -7.4812      2.00000
      6      -6.2373      2.00000
      7      -4.8733      2.00000
      8      -4.3215      2.00000
      9      -3.4734      2.00000
     10      -2.6589      2.00000
     11      -2.1201      2.00000
     12      -1.9287      2.00000
     13      -0.5164      2.00000
     14       0.6663      2.00000
     15       0.9101      2.00000
     16       1.3562      2.00000
     17       3.4717      2.00000
     18       3.8678      2.00000
     19       4.1282      2.00000
     20       6.1786      2.00000
     21      10.1247      0.00000
     22      11.4179      0.00000
     23      12.6452      0.00000
     24      12.8987      0.00000
     25      13.7478      0.00000
     26      14.2442      0.00000
     27      14.8740      0.00000
     28      15.0477      0.00000

 k-point     6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -15.3306      2.00000
      2     -13.2762      2.00000
      3     -11.4181      2.00000
      4     -10.2065      2.00000
      5      -7.9780      2.00000
      6      -6.6682      2.00000
      7      -4.6716      2.00000
      8      -3.9517      2.00000
      9      -3.5412      2.00000
     10      -2.5540      2.00000
     11      -1.8513      2.00000
     12      -1.6521      2.00000
     13      -0.5645      2.00000
     14       0.3156      2.00000
     15       0.7064      2.00000
     16       1.5822      2.00000
     17       3.4275      2.00000
     18       3.9258      2.00000
     19       4.5324      2.00000
     20       5.9353      2.00000
     21      10.1247      0.00000
     22      12.0529      0.00000
     23      12.3105      0.00000
     24      13.7216      0.00000
     25      14.1035      0.00000
     26      14.7602      0.00000
     27      14.8786      0.00000
     28      16.0523      0.00000

 k-point     7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1     -14.7789      2.00000
      2     -14.0656      2.00000
      3     -10.9694      2.00000
      4     -10.4497      2.00000
      5      -7.8684      2.00000
      6      -7.3129      2.00000
      7      -4.4307      2.00000
      8      -3.9740      2.00000
      9      -3.2820      2.00000
     10      -2.8058      2.00000
     11      -1.4608      2.00000
     12      -1.3763      2.00000
     13      -0.5071      2.00000
     14      -0.1739      2.00000
     15       0.9147      2.00000
     16       1.3642      2.00000
     17       3.6809      2.00000
     18       3.9760      2.00000
     19       4.9227      2.00000
     20       5.4842      2.00000
     21      10.5502      0.00000
     22      11.3610      0.00000
     23      13.1535      0.00000
     24      13.7722      0.00000
     25      14.7893      0.00000
     26      14.9752      0.00000
     27      15.6321      0.00000
     28      16.1390      0.00000

 k-point     8 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1     -15.3306      2.00000
      2     -13.2762      2.00000
      3     -11.4178      2.00000
      4     -10.2066      2.00000
      5      -7.9779      2.00000
      6      -6.6761      2.00000
      7      -4.6049      2.00000
      8      -4.0815      2.00000
      9      -3.4323      2.00000
     10      -2.5134      2.00000
     11      -2.0482      2.00000
     12      -1.5779      2.00000
     13      -0.5603      2.00000
     14       0.2817      2.00000
     15       0.9925      2.00000
     16       1.3588      2.00000
     17       3.3511      2.00000
     18       4.1176      2.00000
     19       4.4239      2.00000
     20       5.9422      2.00000
     21      10.1005      0.00000
     22      12.1201      0.00000
     23      12.2582      0.00000
     24      13.8401      0.00000
     25      14.2066      0.00000
     26      14.5178      0.00000
     27      14.9593      0.00000
     28      15.9705      0.00000

 k-point     9 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1     -15.0037      2.00000
      2     -13.4138      2.00000
      3     -11.7134      2.00000
      4     -10.4268      2.00000
      5      -7.9834      2.00000
      6      -6.6788      2.00000
      7      -4.4128      2.00000
      8      -4.1717      2.00000
      9      -3.4228      2.00000
     10      -2.5790      2.00000
     11      -2.0398      2.00000
     12      -1.5623      2.00000
     13      -0.4070      2.00000
     14       0.4345      2.00000
     15       0.6874      2.00000
     16       1.7041      2.00000
     17       3.3902      2.00000
     18       4.1050      2.00000
     19       4.8373      2.00000
     20       5.8648      2.00000
     21      10.4340      0.00000
     22      12.3218      0.00000
     23      12.6893      0.00000
     24      13.4978      0.00000
     25      14.1727      0.00000
     26      14.4898      0.00000
     27      14.9938      0.00000
     28      16.1288      0.00000

 k-point    10 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1     -14.4966      2.00000
      2     -13.8958      2.00000
      3     -11.5174      2.00000
      4     -10.9875      2.00000
      5      -7.5789      2.00000
      6      -7.0499      2.00000
      7      -4.3182      2.00000
      8      -3.9167      2.00000
      9      -3.5450      2.00000
     10      -2.9411      2.00000
     11      -1.8966      2.00000
     12      -1.6010      2.00000
     13      -0.1106      2.00000
     14       0.2314      2.00000
     15       1.0608      2.00000
     16       1.5974      2.00000
     17       3.7174      2.00000
     18       4.0606      2.00000
     19       5.1705      2.00000
     20       5.5562      2.00000
     21      11.0213      0.00000
     22      11.8472      0.00000
     23      13.1618      0.00000
     24      13.3204      0.00000
     25      14.3913      0.00000
     26      14.6126      0.00000
     27      15.1565      0.00000
     28      15.9202      0.00000

 k-point    11 :       0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1     -14.7790      2.00000
      2     -14.0657      2.00000
      3     -10.9689      2.00000
      4     -10.4492      2.00000
      5      -7.8711      2.00000
      6      -7.3197      2.00000
      7      -4.3810      2.00000
      8      -3.9961      2.00000
      9      -3.2292      2.00000
     10      -2.7814      2.00000
     11      -1.7297      2.00000
     12      -1.4885      2.00000
     13      -0.3086      2.00000
     14       0.0543      2.00000
     15       0.9895      2.00000
     16       1.1583      2.00000
     17       3.6090      2.00000
     18       4.0192      2.00000
     19       4.9200      2.00000
     20       5.5128      2.00000
     21      10.5105      0.00000
     22      11.3294      0.00000
     23      13.3656      0.00000
     24      14.2166      0.00000
     25      14.5061      0.00000
     26      14.6045      0.00000
     27      15.4865      0.00000
     28      16.0897      0.00000

 k-point    12 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1     -14.4967      2.00000
      2     -13.8959      2.00000
      3     -11.5170      2.00000
      4     -10.9871      2.00000
      5      -7.5837      2.00000
      6      -7.0593      2.00000
      7      -4.2191      2.00000
      8      -3.9964      2.00000
      9      -3.4483      2.00000
     10      -2.8972      2.00000
     11      -2.1115      2.00000
     12      -1.7691      2.00000
     13       0.1178      2.00000
     14       0.4797      2.00000
     15       1.0036      2.00000
     16       1.4414      2.00000
     17       3.6496      2.00000
     18       4.0391      2.00000
     19       5.1986      2.00000
     20       5.6028      2.00000
     21      10.9650      0.00000
     22      11.7866      0.00000
     23      13.4687      0.00000
     24      13.7369      0.00000
     25      14.1523      0.00000
     26      14.4457      0.00000
     27      14.7768      0.00000
     28      15.4260      0.00000

 k-point    13 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1     -14.1124      2.00000
      2     -13.8428      2.00000
      3     -11.8204      2.00000
      4     -11.5684      2.00000
      5      -7.2081      2.00000
      6      -6.9811      2.00000
      7      -4.2876      2.00000
      8      -4.1283      2.00000
      9      -3.2931      2.00000
     10      -2.7222      2.00000
     11      -2.6489      2.00000
     12      -2.1746      2.00000
     13       0.6357      2.00000
     14       0.9480      2.00000
     15       1.0848      2.00000
     16       1.4916      2.00000
     17       3.7773      2.00000
     18       3.9761      2.00000
     19       5.3805      2.00000
     20       5.5290      2.00000
     21      11.6117      0.00000
     22      12.1258      0.00000
     23      13.1696      0.00000
     24      13.4006      0.00000
     25      14.0961      0.00000
     26      14.1629      0.00000
     27      14.6377      0.00000
     28      14.9808      0.00000

 k-point    14 :       0.1429    0.1429    0.1429
  band No.  band energies     occupation 
      1     -15.5602      2.00000
      2     -12.7299      2.00000
      3     -11.7238      2.00000
      4     -10.3088      2.00000
      5      -7.7851      2.00000
      6      -6.2296      2.00000
      7      -4.8195      2.00000
      8      -4.3813      2.00000
      9      -3.3641      2.00000
     10      -2.5270      2.00000
     11      -1.9468      2.00000
     12      -1.8698      2.00000
     13      -0.6372      2.00000
     14       0.2911      2.00000
     15       1.2128      2.00000
     16       1.3565      2.00000
     17       3.4735      2.00000
     18       3.9126      2.00000
     19       4.2276      2.00000
     20       6.1311      2.00000
     21      10.1279      0.00000
     22      11.5130      0.00000
     23      12.6642      0.00000
     24      13.3582      0.00000
     25      13.9085      0.00000
     26      14.1533      0.00000
     27      14.7987      0.00000
     28      15.6258      0.00000

 k-point    15 :       0.2857    0.1429    0.1429
  band No.  band energies     occupation 
      1     -15.2196      2.00000
      2     -13.2576      2.00000
      3     -11.6143      2.00000
      4     -10.2452      2.00000
      5      -8.0811      2.00000
      6      -6.6204      2.00000
      7      -4.6520      2.00000
      8      -4.1202      2.00000
      9      -3.4481      2.00000
     10      -2.4612      2.00000
     11      -1.8025      2.00000
     12      -1.4846      2.00000
     13      -0.5779      2.00000
     14      -0.0535      2.00000
     15       1.1223      2.00000
     16       1.5161      2.00000
     17       3.4265      2.00000
     18       4.0155      2.00000
     19       4.5940      2.00000
     20       5.9365      2.00000
     21      10.2475      0.00000
     22      12.0419      0.00000
     23      12.3735      0.00000
     24      13.8385      0.00000
     25      14.2563      0.00000
     26      14.6726      0.00000
     27      14.9850      0.00000
     28      16.1719      0.00000

 k-point    16 :       0.4286    0.1429    0.1429
  band No.  band energies     occupation 
      1     -14.6789      2.00000
      2     -13.9894      2.00000
      3     -11.1823      2.00000
      4     -10.6309      2.00000
      5      -7.8416      2.00000
      6      -7.2588      2.00000
      7      -4.3748      2.00000
      8      -3.9310      2.00000
      9      -3.4593      2.00000
     10      -2.8704      2.00000
     11      -1.4712      2.00000
     12      -1.3165      2.00000
     13      -0.3100      2.00000
     14      -0.1046      2.00000
     15       1.0414      2.00000
     16       1.3089      2.00000
     17       3.6905      2.00000
     18       4.0092      2.00000
     19       5.0128      2.00000
     20       5.5305      2.00000
     21      10.7080      0.00000
     22      11.5077      0.00000
     23      13.0316      0.00000
     24      13.7644      0.00000
     25      14.7364      0.00000
     26      14.9862      0.00000
     27      15.3367      0.00000
     28      15.9949      0.00000

 k-point    17 :       0.2857    0.2857    0.1429
  band No.  band energies     occupation 
      1     -14.8965      2.00000
      2     -13.3596      2.00000
      3     -11.8443      2.00000
      4     -10.5540      2.00000
      5      -8.0409      2.00000
      6      -6.7206      2.00000
      7      -4.7343      2.00000
      8      -4.0043      2.00000
      9      -3.5991      2.00000
     10      -2.3038      2.00000
     11      -1.8217      2.00000
     12      -1.2806      2.00000
     13      -0.3652      2.00000
     14      -0.0864      2.00000
     15       1.1503      2.00000
     16       1.6471      2.00000
     17       3.4494      2.00000
     18       4.0815      2.00000
     19       4.8813      2.00000
     20       5.8449      2.00000
     21      10.5972      0.00000
     22      12.2027      0.00000
     23      12.4817      0.00000
     24      13.6561      0.00000
     25      14.3897      0.00000
     26      14.7503      0.00000
     27      15.1246      0.00000
     28      15.8100      0.00000

 k-point    18 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1     -14.3974      2.00000
      2     -13.8118      2.00000
      3     -11.6356      2.00000
      4     -11.1122      2.00000
      5      -7.6669      2.00000
      6      -7.1384      2.00000
      7      -4.6038      2.00000
      8      -4.1626      2.00000
      9      -3.4088      2.00000
     10      -2.7566      2.00000
     11      -1.5368      2.00000
     12      -1.2438      2.00000
     13      -0.0334      2.00000
     14       0.1154      2.00000
     15       1.1524      2.00000
     16       1.5283      2.00000
     17       3.7323      2.00000
     18       4.0476      2.00000
     19       5.1877      2.00000
     20       5.5410      2.00000
     21      11.1633      0.00000
     22      11.8917      0.00000
     23      12.8562      0.00000
     24      13.3665      0.00000
     25      14.5011      0.00000
     26      14.7972      0.00000
     27      15.1234      0.00000
     28      15.5723      0.00000

 k-point    19 :       0.2857    0.4286    0.1429
  band No.  band energies     occupation 
      1     -14.3975      2.00000
      2     -13.8118      2.00000
      3     -11.6354      2.00000
      4     -11.1119      2.00000
      5      -7.6693      2.00000
      6      -7.1432      2.00000
      7      -4.5810      2.00000
      8      -4.1612      2.00000
      9      -3.3924      2.00000
     10      -2.7155      2.00000
     11      -1.6866      2.00000
     12      -1.3531      2.00000
     13       0.1378      2.00000
     14       0.2638      2.00000
     15       1.1480      2.00000
     16       1.4141      2.00000
     17       3.6955      2.00000
     18       4.0255      2.00000
     19       5.2069      2.00000
     20       5.5718      2.00000
     21      11.1266      0.00000
     22      11.8568      0.00000
     23      12.9821      0.00000
     24      13.5966      0.00000
     25      14.3014      0.00000
     26      14.7170      0.00000
     27      14.9650      0.00000
     28      15.3595      0.00000

 k-point    20 :       0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1     -14.0138      2.00000
      2     -13.7471      2.00000
      3     -11.9038      2.00000
      4     -11.6539      2.00000
      5      -7.3599      2.00000
      6      -7.1256      2.00000
      7      -4.8388      2.00000
      8      -4.6328      2.00000
      9      -2.9017      2.00000
     10      -2.3270      2.00000
     11      -2.1486      2.00000
     12      -1.6766      2.00000
     13       0.6489      2.00000
     14       0.7742      2.00000
     15       1.1744      2.00000
     16       1.4323      2.00000
     17       3.8048      2.00000
     18       3.9799      2.00000
     19       5.3267      2.00000
     20       5.4585      2.00000
     21      11.6642      0.00000
     22      12.0411      0.00000
     23      13.0806      0.00000
     24      13.2660      0.00000
     25      14.2731      0.00000
     26      14.4206      0.00000
     27      14.6645      0.00000
     28      14.9018      0.00000

 k-point    21 :       0.2857    0.2857    0.2857
  band No.  band energies     occupation 
      1     -14.5869      2.00000
      2     -13.3153      2.00000
      3     -12.0707      2.00000
      4     -10.9324      2.00000
      5      -8.0098      2.00000
      6      -6.8600      2.00000
      7      -5.2494      2.00000
      8      -4.1869      2.00000
      9      -3.4792      2.00000
     10      -1.8045      2.00000
     11      -1.4187      2.00000
     12      -0.8090      2.00000
     13      -0.5093      2.00000
     14      -0.1213      2.00000
     15       1.3797      2.00000
     16       1.5792      2.00000
     17       3.5423      2.00000
     18       4.0641      2.00000
     19       5.0275      2.00000
     20       5.7237      2.00000
     21      11.0203      0.00000
     22      12.1262      0.00000
     23      12.3184      0.00000
     24      13.8760      0.00000
     25      14.1423      0.00000
     26      15.0869      0.00000
     27      15.3648      0.00000
     28      15.6283      0.00000

 k-point    22 :       0.4286    0.2857    0.2857
  band No.  band energies     occupation 
      1     -14.1180      2.00000
      2     -13.6028      2.00000
      3     -11.9432      2.00000
      4     -11.4671      2.00000
      5      -7.7070      2.00000
      6      -7.2292      2.00000
      7      -5.2998      2.00000
      8      -4.8473      2.00000
      9      -2.8133      2.00000
     10      -2.1040      2.00000
     11      -1.0616      2.00000
     12      -0.7591      2.00000
     13      -0.0479      2.00000
     14       0.2206      2.00000
     15       1.2379      2.00000
     16       1.4529      2.00000
     17       3.7782      2.00000
     18       4.0331      2.00000
     19       5.1895      2.00000
     20       5.4449      2.00000
     21      11.5162      0.00000
     22      11.9830      0.00000
     23      12.6461      0.00000
     24      13.4039      0.00000
     25      14.1824      0.00000
     26      14.7223      0.00000
     27      15.1477      0.00000
     28      15.4013      0.00000

 k-point    23 :       0.4286    0.4286    0.2857
  band No.  band energies     occupation 
      1     -13.7341      2.00000
      2     -13.4813      2.00000
      3     -12.1633      2.00000
      4     -11.9232      2.00000
      5      -7.5166      2.00000
      6      -7.2829      2.00000
      7      -5.7403      2.00000
      8      -5.5128      2.00000
      9      -2.0802      2.00000
     10      -1.4630      2.00000
     11      -1.3120      2.00000
     12      -0.8451      2.00000
     13       0.3919      2.00000
     14       0.6485      2.00000
     15       1.1138      2.00000
     16       1.3550      2.00000
     17       3.9131      2.00000
     18       4.0411      2.00000
     19       5.1331      2.00000
     20       5.2306      2.00000
     21      11.8665      0.00000
     22      12.0191      0.00000
     23      12.8075      0.00000
     24      13.1967      0.00000
     25      14.2245      0.00000
     26      14.5938      0.00000
     27      14.9071      0.00000
     28      15.1260      0.00000

 k-point    24 :       0.4286    0.4286    0.4286
  band No.  band energies     occupation 
      1     -13.3437      2.00000
      2     -13.1775      2.00000
      3     -12.4850      2.00000
      4     -12.3234      2.00000
      5      -7.3850      2.00000
      6      -7.2279      2.00000
      7      -6.4247      2.00000
      8      -6.2686      2.00000
      9      -1.2592      2.00000
     10      -0.7527      2.00000
     11      -0.7514      2.00000
     12      -0.3915      2.00000
     13       0.2257      2.00000
     14       0.7425      2.00000
     15       0.7439      2.00000
     16       1.1569      2.00000
     17       4.1260      2.00000
     18       4.1954      2.00000
     19       4.8442      2.00000
     20       4.8962      2.00000
     21      12.1518      0.00000
     22      12.1694      0.00000
     23      12.6453      0.00000
     24      12.8958      0.00000
     25      14.4498      0.00000
     26      14.8051      0.00000
     27      15.0643      0.00000
     28      15.3577      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
  9.726  12.923   0.003   0.003   0.003  -0.008  -0.008  -0.008
 12.923  17.170   0.004   0.004   0.004  -0.011  -0.011  -0.011
  0.003   0.004  -3.932   0.003   0.003   7.707  -0.006  -0.006
  0.003   0.004   0.003  -3.932   0.003  -0.006   7.707  -0.006
  0.003   0.004   0.003   0.003  -3.932  -0.006  -0.006   7.707
 -0.008  -0.011   7.707  -0.006  -0.006 -17.215   0.013   0.013
 -0.008  -0.011  -0.006   7.707  -0.006   0.013 -17.215   0.013
 -0.008  -0.011  -0.006  -0.006   7.707   0.013   0.013 -17.215
 total augmentation occupancy for first ion, spin component:           1
  7.148  -3.147  -0.048  -0.048  -0.048   0.003   0.003   0.003
 -3.147   1.481  -0.019  -0.019  -0.019  -0.006  -0.006  -0.006
 -0.048  -0.019   1.515   0.085   0.085   0.130  -0.005  -0.005
 -0.048  -0.019   0.085   1.515   0.085  -0.005   0.130  -0.005
 -0.048  -0.019   0.085   0.085   1.515  -0.005  -0.005   0.130
  0.003  -0.006   0.130  -0.005  -0.005   0.013  -0.002  -0.002
  0.003  -0.006  -0.005   0.130  -0.005  -0.002   0.013  -0.002
  0.003  -0.006  -0.005  -0.005   0.130  -0.002  -0.002   0.013


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


    CHARGE:  cpu time    0.0098: real time    0.0098
    FORLOC:  cpu time    0.0014: real time    0.0015
    FORNL :  cpu time    0.0156: real time    0.0159
    STRESS:  cpu time    0.0571: real time    0.0576
    FORCOR:  cpu time    0.0074: real time    0.0074
    FORHAR:  cpu time    0.0025: real time    0.0025
    MIXING:  cpu time    0.0008: real time    0.0008
    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)   -1.56280

 E6    (eV) :    -1.1684
 E8    (eV) :    -0.3944
 % E8        : 25.24
    FORVDW:  cpu time    0.1616: real time    0.1632

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   109.06329   109.06329   109.06329
  Ewald    -512.24417  -512.24417  -512.24417    -0.00000    -0.00000    -0.00000
  Hartree   122.53632   122.53632   122.53632    -0.00000    -0.00000    -0.00000
  E(xc)    -160.16586  -160.16586  -160.16586     0.00000     0.00000     0.00000
  Local    -174.74094  -174.74094  -174.74094     0.00000     0.00000     0.00000
  n-local   -80.59116   -80.09820   -79.65606     0.12467     0.06541     0.05902
  augment     3.47642     3.47642     3.47642     0.00000     0.00000     0.00000
  Kinetic   696.32041   693.09979   686.61257    -1.19877    -0.70346    -0.68955
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.59736    -1.59736    -1.59736    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.77652    -1.77652    -1.77652    -0.00000     0.00000    -0.00000
  in kB     -43.57763   -43.57763   -43.57763    -0.00000     0.00000    -0.00000
  external pressure =      -43.58 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       65.32
      direct lattice vectors                 reciprocal lattice vectors
     4.027221203  0.000000000  0.000000000     0.248310175  0.000000000  0.000000000
     0.000000000  4.027221203  0.000000000     0.000000000  0.248310175  0.000000000
     0.000000000  0.000000000  4.027221203     0.000000000  0.000000000  0.248310175

  length of vectors
     4.027221203  4.027221203  4.027221203     0.248310175  0.248310175  0.248310175


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.179E+02 0.179E+02 0.179E+02   -.206E+02 -.206E+02 -.206E+02   0.279E+01 0.279E+01 0.279E+01   0.358E-05 0.358E-05 0.358E-05
   -.179E+02 -.179E+02 0.179E+02   0.206E+02 0.206E+02 -.206E+02   -.279E+01 -.279E+01 0.279E+01   -.358E-05 -.358E-05 0.358E-05
   -.179E+02 0.179E+02 -.179E+02   0.206E+02 -.206E+02 0.206E+02   -.279E+01 0.279E+01 -.279E+01   -.358E-05 0.358E-05 -.358E-05
   0.179E+02 -.179E+02 -.179E+02   -.206E+02 0.206E+02 0.206E+02   0.279E+01 -.279E+01 -.279E+01   0.358E-05 -.358E-05 -.358E-05
   0.205E+02 0.205E+02 0.205E+02   -.239E+02 -.239E+02 -.239E+02   0.344E+01 0.344E+01 0.344E+01   -.318E-05 -.318E-05 -.318E-05
   -.205E+02 -.205E+02 0.205E+02   0.239E+02 0.239E+02 -.239E+02   -.344E+01 -.344E+01 0.344E+01   0.318E-05 0.318E-05 -.318E-05
   -.205E+02 0.205E+02 -.205E+02   0.239E+02 -.239E+02 0.239E+02   -.344E+01 0.344E+01 -.344E+01   0.318E-05 -.318E-05 0.318E-05
   0.205E+02 -.205E+02 -.205E+02   -.239E+02 0.239E+02 0.239E+02   0.344E+01 -.344E+01 -.344E+01   -.318E-05 0.318E-05 0.318E-05
   0.175E+02 0.175E+02 0.175E+02   -.226E+02 -.226E+02 -.226E+02   0.518E+01 0.518E+01 0.518E+01   -.204E-05 -.204E-05 -.204E-05
   -.175E+02 -.175E+02 0.175E+02   0.226E+02 0.226E+02 -.226E+02   -.518E+01 -.518E+01 0.518E+01   0.204E-05 0.204E-05 -.204E-05
   -.175E+02 0.175E+02 -.175E+02   0.226E+02 -.226E+02 0.226E+02   -.518E+01 0.518E+01 -.518E+01   0.204E-05 -.204E-05 0.204E-05
   0.175E+02 -.175E+02 -.175E+02   -.226E+02 0.226E+02 0.226E+02   0.518E+01 -.518E+01 -.518E+01   -.204E-05 0.204E-05 0.204E-05
 -----------------------------------------------------------------------------------------------
   0.173E-05 0.185E-05 0.216E-05   0.355E-14 0.213E-13 -.213E-13   0.266E-14 -.355E-14 0.266E-14   0.229E-13 0.700E-14 0.441E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.30120      0.30120      0.30120         0.073882      0.073882      0.073882
      1.71241      3.72603      2.31481        -0.073882     -0.073882      0.073882
      3.72603      2.31481      1.71241        -0.073882      0.073882     -0.073882
      2.31481      1.71241      3.72603         0.073882     -0.073882     -0.073882
      3.69594      3.69594      3.69594         0.075644      0.075644      0.075644
      2.34489      0.33128      1.68233        -0.075644     -0.075644      0.075644
      0.33128      1.68233      2.34489        -0.075644      0.075644     -0.075644
      1.68233      2.34489      0.33128         0.075644     -0.075644     -0.075644
      2.46397      2.46397      2.46397         0.045688      0.045688      0.045688
      3.57686      1.56325      0.45036        -0.045688     -0.045688      0.045688
      1.56325      0.45036      3.57686        -0.045688      0.045688     -0.045688
      0.45036      3.57686      1.56325         0.045688     -0.045688     -0.045688
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.58422969 eV

  energy  without entropy=      -82.58422969  energy(sigma->0) =      -82.58422969
  enthalpy is  TOTEN    =       -82.58418892 eV   P V=        0.00004077



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


    POTLOK:  cpu time    0.0080: real time    0.0080


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


     LOOP+:  cpu time    2.9234: real time    2.9445
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    34883. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1353. kBytes
   fftplans  :        683. kBytes
   grid      :       1239. kBytes
   one-center:          6. kBytes
   wavefun   :       1602. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        3.487
                            User time (sec):        3.282
                          System time (sec):        0.205
                         Elapsed time (sec):        3.543
  
                   Maximum memory used (kb):       95632.
                   Average memory used (kb):           0.
  
                          Minor page faults:        13434
                          Major page faults:            0
                 Voluntary context switches:         1518
