 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.23  16:52:06
 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=    0.0288 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0736 (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 =  21952
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   4335
   dimension x,y,z NGX =    28 NGY =   28 NGZ =   28
   dimension x,y,z NGXF=    56 NGYF=   56 NGZF=   56
   support grid    NGXF=    56 NGYF=   56 NGZF=   56
   ions per type =               4   4   4
   NGX,Y,Z   is equivalent  to a cutoff of  11.56, 11.56, 11.56 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.12, 23.12, 23.12 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  =  400.0 eV  29.40 Ry    5.42 a.u.   6.57  6.57  6.57*2*pi/ulx,y,z
   ENINI  =  400.0     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  :      400.00
  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:    1213
 k-point  2 :   0.1429 0.0000 0.0000  plane waves:    1189
 k-point  3 :   0.2857 0.0000 0.0000  plane waves:    1197
 k-point  4 :   0.4286 0.0000 0.0000  plane waves:    1193
 k-point  5 :   0.1429 0.1429 0.0000  plane waves:    1199
 k-point  6 :   0.2857 0.1429 0.0000  plane waves:    1191
 k-point  7 :   0.4286 0.1429 0.0000  plane waves:    1185
 k-point  8 :   0.1429 0.2857 0.0000  plane waves:    1191
 k-point  9 :   0.2857 0.2857 0.0000  plane waves:    1177
 k-point 10 :   0.4286 0.2857 0.0000  plane waves:    1185
 k-point 11 :   0.1429 0.4286 0.0000  plane waves:    1185
 k-point 12 :   0.2857 0.4286 0.0000  plane waves:    1185
 k-point 13 :   0.4286 0.4286 0.0000  plane waves:    1186
 k-point 14 :   0.1429 0.1429 0.1429  plane waves:    1201
 k-point 15 :   0.2857 0.1429 0.1429  plane waves:    1196
 k-point 16 :   0.4286 0.1429 0.1429  plane waves:    1182
 k-point 17 :   0.2857 0.2857 0.1429  plane waves:    1191
 k-point 18 :   0.4286 0.2857 0.1429  plane waves:    1178
 k-point 19 :   0.2857 0.4286 0.1429  plane waves:    1178
 k-point 20 :   0.4286 0.4286 0.1429  plane waves:    1185
 k-point 21 :   0.2857 0.2857 0.2857  plane waves:    1190
 k-point 22 :   0.4286 0.2857 0.2857  plane waves:    1181
 k-point 23 :   0.4286 0.4286 0.2857  plane waves:    1173
 k-point 24 :   0.4286 0.4286 0.4286  plane waves:    1172

 maximum and minimum number of plane-waves per node :       158      140

 maximum number of plane-waves:      1213
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    6   IZMAX=    6
   IXMIN=   -6   IYMIN=   -6   IZMIN=   -6


 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    33063. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        710. kBytes
   fftplans  :        515. kBytes
   grid      :        951. kBytes
   one-center:          6. kBytes
   wavefun   :        881. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ = 13
  (NGX  = 56   NGY  = 56   NGZ  = 56)
  gives a total of   2197 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          490 (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    0.0080: real time    0.0105
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.1163: real time    0.1182
       DOS:  cpu time    0.0007: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.1256: real time    0.1301

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.1210185E+03  (-0.1852749E+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  =       146.33233520
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00030850
  eigenvalues    EBANDS =        23.52387549
  atomic energy  EATOM  =      1696.32343580
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       121.01847177 eV

  energy without entropy =      121.01878027  energy(sigma->0) =      121.01862602


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




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


     EDDAV:  cpu time    0.1289: real time    0.1293
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1291: real time    0.1295

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1975953E+03  (-0.1931819E+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  =       146.33233520
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -174.07168474
  atomic energy  EATOM  =      1696.32343580
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.57677995 eV

  energy without entropy =      -76.57677995  energy(sigma->0) =      -76.57677995


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




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


     EDDAV:  cpu time    0.1400: real time    0.1408
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1402: real time    0.1410

 eigenvalue-minimisations  :  1860
 total energy-change (2. order) :-0.7723856E+01  (-0.7692555E+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  =       146.33233520
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -181.79554069
  atomic energy  EATOM  =      1696.32343580
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.30063591 eV

  energy without entropy =      -84.30063591  energy(sigma->0) =      -84.30063591


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




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


     EDDAV:  cpu time    0.1382: real time    0.1388
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1385: real time    0.1391

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.6376351E-01  (-0.6367135E-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  =       146.33233520
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -181.85930420
  atomic energy  EATOM  =      1696.32343580
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.36439941 eV

  energy without entropy =      -84.36439941  energy(sigma->0) =      -84.36439941


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




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


     EDDAV:  cpu time    0.1347: real time    0.1372
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0092: real time    0.0099
    MIXING:  cpu time    0.0012: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.1453: real time    0.1487

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1211555E-02  (-0.1210987E-02)
 number of electron      39.9999995 magnetization 
 augmentation part        1.5747097 magnetization 

 Broyden mixing:
  rms(total) = 0.14256E+01    rms(broyden)= 0.14239E+01
  rms(prec ) = 0.26667E+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  =       146.33233520
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -181.86051575
  atomic energy  EATOM  =      1696.32343580
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.36561097 eV

  energy without entropy =      -84.36561097  energy(sigma->0) =      -84.36561097


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




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


    POTLOK:  cpu time    0.0059: real time    0.0061
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1210: real time    0.1213
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0083: real time    0.0084
    MIXING:  cpu time    0.0009: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1375: real time    0.1382

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.2806137E+01  (-0.4893035E+00)
 number of electron      39.9999994 magnetization 
 augmentation part        1.4569014 magnetization 

 Broyden mixing:
  rms(total) = 0.76883E+00    rms(broyden)= 0.76876E+00
  rms(prec ) = 0.12711E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7017
  1.7017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -341.81700253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       148.75027333
  PAW double counting   =      2000.63659525    -2008.50838583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -149.27713187
  atomic energy  EATOM  =      1696.32343580
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.55947446 eV

  energy without entropy =      -81.55947446  energy(sigma->0) =      -81.55947446


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




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


    POTLOK:  cpu time    0.0059: real time    0.0061
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1309: real time    0.1313
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0083: real time    0.0083
    MIXING:  cpu time    0.0005: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.1469: real time    0.1475

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) : 0.5488770E+00  (-0.1035853E+00)
 number of electron      39.9999994 magnetization 
 augmentation part        1.4263917 magnetization 

 Broyden mixing:
  rms(total) = 0.34079E+00    rms(broyden)= 0.34075E+00
  rms(prec ) = 0.47481E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8868
  1.2210  2.5526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -360.98131417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.38561681
  PAW double counting   =      2893.50882074    -2901.95170287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.62819516
  atomic energy  EATOM  =      1696.32343580
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.01059747 eV

  energy without entropy =      -81.01059747  energy(sigma->0) =      -81.01059747


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




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


    POTLOK:  cpu time    0.0059: real time    0.0060
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1262: real time    0.1266
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0082: real time    0.0083
    MIXING:  cpu time    0.0005: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.1422: real time    0.1427

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.2574045E-01  (-0.1587710E-01)
 number of electron      39.9999994 magnetization 
 augmentation part        1.4275036 magnetization 

 Broyden mixing:
  rms(total) = 0.74827E-01    rms(broyden)= 0.74804E-01
  rms(prec ) = 0.11125E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6830
  2.4139  1.2341  1.4010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.18575458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.01577573
  PAW double counting   =      3525.56812703    -3534.25435000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.78483238
  atomic energy  EATOM  =      1696.32343580
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.98485702 eV

  energy without entropy =      -80.98485702  energy(sigma->0) =      -80.98485702


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




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


    POTLOK:  cpu time    0.0058: real time    0.0060
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1206: real time    0.1209
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0083: real time    0.0083
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.1365: real time    0.1370

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.1218691E-02  (-0.2496383E-02)
 number of electron      39.9999994 magnetization 
 augmentation part        1.4257948 magnetization 

 Broyden mixing:
  rms(total) = 0.22580E-01    rms(broyden)= 0.22578E-01
  rms(prec ) = 0.34603E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6212
  2.5162  1.0834  1.0834  1.8020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -366.88113697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.99982082
  PAW double counting   =      3585.94766121    -3594.61635442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -125.08980616
  atomic energy  EATOM  =      1696.32343580
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.98363833 eV

  energy without entropy =      -80.98363833  energy(sigma->0) =      -80.98363833


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




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


    POTLOK:  cpu time    0.0059: real time    0.0061
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1287: real time    0.1291
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0083: real time    0.0083
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.1446: real time    0.1452

 eigenvalue-minimisations  :  1700
 total energy-change (2. order) :-0.2701986E-03  (-0.1389077E-03)
 number of electron      39.9999994 magnetization 
 augmentation part        1.4266049 magnetization 

 Broyden mixing:
  rms(total) = 0.55719E-02    rms(broyden)= 0.55710E-02
  rms(prec ) = 0.95177E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5810
  2.4507  1.7804  1.0532  1.3102  1.3102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.05613046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.02207419
  PAW double counting   =      3628.58467113    -3637.25884597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.93185460
  atomic energy  EATOM  =      1696.32343580
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.98390853 eV

  energy without entropy =      -80.98390853  energy(sigma->0) =      -80.98390853


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




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


    POTLOK:  cpu time    0.0059: real time    0.0061
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1273: real time    0.1277
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0087: real time    0.0088
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.1438: real time    0.1444

 eigenvalue-minimisations  :  1540
 total energy-change (2. order) :-0.1063363E-03  (-0.4331775E-04)
 number of electron      39.9999994 magnetization 
 augmentation part        1.4270853 magnetization 

 Broyden mixing:
  rms(total) = 0.36329E-02    rms(broyden)= 0.36313E-02
  rms(prec ) = 0.72573E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6404
  2.5335  2.3766  1.8145  1.0573  1.0304  1.0304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.10076504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.02252672
  PAW double counting   =      3623.44391893    -3632.11550958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.89036308
  atomic energy  EATOM  =      1696.32343580
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.98401487 eV

  energy without entropy =      -80.98401487  energy(sigma->0) =      -80.98401487


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




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


    POTLOK:  cpu time    0.0062: real time    0.0064
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1318: real time    0.1334
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0081: real time    0.0081
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.1479: real time    0.1497

 eigenvalue-minimisations  :  1748
 total energy-change (2. order) : 0.9721080E-06  (-0.9878868E-05)
 number of electron      39.9999994 magnetization 
 augmentation part        1.4266317 magnetization 

 Broyden mixing:
  rms(total) = 0.12852E-02    rms(broyden)= 0.12849E-02
  rms(prec ) = 0.16813E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6401
  2.7008  2.2730  1.6977  1.6977  1.0985  1.0985  0.9145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.17548403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.02774762
  PAW double counting   =      3622.77145587    -3631.44256328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.82134725
  atomic energy  EATOM  =      1696.32343580
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.98401389 eV

  energy without entropy =      -80.98401389  energy(sigma->0) =      -80.98401389


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




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


    POTLOK:  cpu time    0.0059: real time    0.0061
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1248: real time    0.1252
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0081: real time    0.0082
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.1407: real time    0.1413

 eigenvalue-minimisations  :  1660
 total energy-change (2. order) :-0.5027648E-05  (-0.1311601E-05)
 number of electron      39.9999994 magnetization 
 augmentation part        1.4266897 magnetization 

 Broyden mixing:
  rms(total) = 0.36463E-03    rms(broyden)= 0.36419E-03
  rms(prec ) = 0.57321E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6569
  2.9583  2.5089  1.7951  1.7951  1.1852  0.9388  1.0367  1.0367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.17229212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.02770482
  PAW double counting   =      3621.66988674    -3630.33974572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.82574983
  atomic energy  EATOM  =      1696.32343580
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.98401892 eV

  energy without entropy =      -80.98401892  energy(sigma->0) =      -80.98401892


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




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


    POTLOK:  cpu time    0.0060: real time    0.0061
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1365: real time    0.1368
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0081: real time    0.0081
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.1523: real time    0.1528

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3111984E-06  (-0.3686479E-07)
 number of electron      39.9999994 magnetization 
 augmentation part        1.4266861 magnetization 

 Broyden mixing:
  rms(total) = 0.32870E-03    rms(broyden)= 0.32868E-03
  rms(prec ) = 0.54844E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6811
  2.9570  2.5293  1.9623  1.9623  1.5329  1.1001  1.1001  0.9534  1.0329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.17498654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.02784503
  PAW double counting   =      3621.17331054    -3629.84309835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.82326709
  atomic energy  EATOM  =      1696.32343580
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.98401923 eV

  energy without entropy =      -80.98401923  energy(sigma->0) =      -80.98401923


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




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


    POTLOK:  cpu time    0.0058: real time    0.0060
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1244: real time    0.1247
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0081: real time    0.0082
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.1402: real time    0.1407

 eigenvalue-minimisations  :  1644
 total energy-change (2. order) : 0.1940109E-06  (-0.6056478E-07)
 number of electron      39.9999994 magnetization 
 augmentation part        1.4267147 magnetization 

 Broyden mixing:
  rms(total) = 0.48141E-04    rms(broyden)= 0.48001E-04
  rms(prec ) = 0.83858E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6695
  2.9457  2.5997  2.5997  1.8991  1.5477  1.0827  1.0827  1.0745  0.9816  0.8816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.17373414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.02774030
  PAW double counting   =      3621.20683001    -3629.87678941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.82424297
  atomic energy  EATOM  =      1696.32343580
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.98401904 eV

  energy without entropy =      -80.98401904  energy(sigma->0) =      -80.98401904


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




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


    POTLOK:  cpu time    0.0059: real time    0.0061
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1113: real time    0.1118
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0083: real time    0.0083
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.1278: real time    0.1286

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) : 0.3409832E-07  (-0.3539031E-08)
 number of electron      39.9999994 magnetization 
 augmentation part        1.4267113 magnetization 

 Broyden mixing:
  rms(total) = 0.62493E-04    rms(broyden)= 0.62485E-04
  rms(prec ) = 0.84937E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6175
  2.9658  2.6613  2.4955  1.7141  1.7141  1.1211  1.1211  1.0563  0.9284  1.0073
  1.0073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.17400083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.02777425
  PAW double counting   =      3621.26554505    -3629.93554424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.82397040
  atomic energy  EATOM  =      1696.32343580
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.98401901 eV

  energy without entropy =      -80.98401901  energy(sigma->0) =      -80.98401901


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




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


    POTLOK:  cpu time    0.0059: real time    0.0062
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.0828: real time    0.0830
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0083: real time    0.0083
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.0988: real time    0.0993

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.1829312E-07  (-0.2243241E-09)
 number of electron      39.9999994 magnetization 
 augmentation part        1.4267095 magnetization 

 Broyden mixing:
  rms(total) = 0.29341E-04    rms(broyden)= 0.29341E-04
  rms(prec ) = 0.44057E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6835
  3.0074  2.5458  2.4479  2.4479  1.9808  1.4974  1.1090  1.1090  1.0929  1.0929
  0.9191  0.9516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.17419984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.02778722
  PAW double counting   =      3621.24485146    -3629.91483248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.82380256
  atomic energy  EATOM  =      1696.32343580
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.98401902 eV

  energy without entropy =      -80.98401902  energy(sigma->0) =      -80.98401902


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




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


    POTLOK:  cpu time    0.0058: real time    0.0061
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.0819: real time    0.0824
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0083: real time    0.0083
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.0980: real time    0.0988

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.1098442E-07  (-0.4459748E-09)
 number of electron      39.9999994 magnetization 
 augmentation part        1.4267078 magnetization 

 Broyden mixing:
  rms(total) = 0.53436E-05    rms(broyden)= 0.53317E-05
  rms(prec ) = 0.74050E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6171
  3.0667  2.6848  2.4377  2.0471  2.0471  1.4350  1.1663  1.1663  1.0464  1.0464
  0.8955  0.9916  0.9916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.17425066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.02779077
  PAW double counting   =      3621.24379904    -3629.91376011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.82377525
  atomic energy  EATOM  =      1696.32343580
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.98401903 eV

  energy without entropy =      -80.98401903  energy(sigma->0) =      -80.98401903


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




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


    POTLOK:  cpu time    0.0066: real time    0.0069
    SETDIJ:  cpu time    0.0004: real time    0.0004
     EDDAV:  cpu time    0.0809: real time    0.0812
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0881: real time    0.0887

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.1715307E-08  (-0.4908977E-10)
 number of electron      39.9999994 magnetization 
 augmentation part        1.4267078 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.17424690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.02779021
  PAW double counting   =      3621.24409290    -3629.91405653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.82377589
  atomic energy  EATOM  =      1696.32343580
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -80.98401903 eV

  energy without entropy =      -80.98401903  energy(sigma->0) =      -80.98401903


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




 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 -50.3773       2 -50.3773       3 -50.3773       4 -50.3773       5 -32.0147
       6 -32.0147       7 -32.0147       8 -32.0147       9 -63.1743      10 -63.1743
      11 -63.1743      12 -63.1743
 
 
 
 E-fermi :   6.5056     XC(G=0): -11.8218     alpha+bet :-13.1497


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.9167      2.00000
      2     -11.5471      2.00000
      3     -11.5471      2.00000
      4     -11.5471      2.00000
      5      -6.0376      2.00000
      6      -6.0376      2.00000
      7      -6.0376      2.00000
      8      -3.6692      2.00000
      9      -3.6692      2.00000
     10      -3.6692      2.00000
     11      -2.1049      2.00000
     12      -2.1049      2.00000
     13      -0.1920      2.00000
     14       1.0155      2.00000
     15       1.0155      2.00000
     16       1.0155      2.00000
     17       3.7515      2.00000
     18       3.7515      2.00000
     19       3.7515      2.00000
     20       6.3738      2.00000
     21      11.0249      0.00000
     22      11.0249      0.00000
     23      11.0249      0.00000
     24      12.9671      0.00000
     25      13.7981      0.00000
     26      13.7981      0.00000
     27      13.7981      0.00000
     28      14.9451      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.7978      2.00000
      2     -12.3938      2.00000
      3     -11.4393      2.00000
      4     -10.8161      2.00000
      5      -7.0126      2.00000
      6      -6.2712      2.00000
      7      -5.1001      2.00000
      8      -4.1210      2.00000
      9      -3.6644      2.00000
     10      -2.8742      2.00000
     11      -2.2327      2.00000
     12      -1.9277      2.00000
     13      -0.3828      2.00000
     14       0.8149      2.00000
     15       1.0594      2.00000
     16       1.1344      2.00000
     17       3.5320      2.00000
     18       3.9159      2.00000
     19       3.9221      2.00000
     20       6.2619      2.00000
     21      10.2282      0.00000
     22      11.2911      0.00000
     23      12.2415      0.00000
     24      12.6896      0.00000
     25      14.0309      0.00000
     26      14.1959      0.00000
     27      14.2787      0.00000
     28      14.8732      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.4474      2.00000
      2     -13.2884      2.00000
      3     -11.1301      2.00000
      4     -10.3019      2.00000
      5      -7.7704      2.00000
      6      -6.8416      2.00000
      7      -4.7109      2.00000
      8      -3.7304      2.00000
      9      -3.7174      2.00000
     10      -2.5468      2.00000
     11      -2.0938      2.00000
     12      -1.5605      2.00000
     13      -0.5469      2.00000
     14       0.3869      2.00000
     15       0.9749      2.00000
     16       1.2410      2.00000
     17       3.3693      2.00000
     18       4.1404      2.00000
     19       4.2203      2.00000
     20       5.9425      2.00000
     21       9.9940      0.00000
     22      12.0516      0.00000
     23      12.1134      0.00000
     24      13.6325      0.00000
     25      14.5487      0.00000
     26      14.6213      0.00000
     27      15.1072      0.00000
     28      15.2370      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.8843      2.00000
      2     -14.1450      2.00000
      3     -10.6767      2.00000
      4     -10.2663      2.00000
      5      -7.9435      2.00000
      6      -7.4966      2.00000
      7      -4.4627      2.00000
      8      -4.0542      2.00000
      9      -3.0780      2.00000
     10      -2.7650      2.00000
     11      -1.5583      2.00000
     12      -1.3417      2.00000
     13      -0.4781      2.00000
     14      -0.1119      2.00000
     15       0.9414      2.00000
     16       1.1233      2.00000
     17       3.5735      2.00000
     18       3.9840      2.00000
     19       4.7949      2.00000
     20       5.4597      2.00000
     21      10.3596      0.00000
     22      11.1678      0.00000
     23      13.3277      0.00000
     24      14.5059      0.00000
     25      14.5651      0.00000
     26      14.6214      0.00000
     27      15.8557      0.00000
     28      16.0690      0.00000

 k-point     5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -15.6806      2.00000
      2     -12.6123      2.00000
      3     -11.5962      2.00000
      4     -10.4853      2.00000
      5      -7.4839      2.00000
      6      -6.2402      2.00000
      7      -4.8754      2.00000
      8      -4.3214      2.00000
      9      -3.4736      2.00000
     10      -2.6582      2.00000
     11      -2.1206      2.00000
     12      -1.9285      2.00000
     13      -0.5100      2.00000
     14       0.6705      2.00000
     15       0.9150      2.00000
     16       1.3615      2.00000
     17       3.4812      2.00000
     18       3.8777      2.00000
     19       4.1390      2.00000
     20       6.1899      2.00000
     21      10.1315      0.00000
     22      11.4263      0.00000
     23      12.6515      0.00000
     24      12.9094      0.00000
     25      13.7647      0.00000
     26      14.2605      0.00000
     27      14.8969      0.00000
     28      15.0629      0.00000

 k-point     6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -15.3352      2.00000
      2     -13.2813      2.00000
      3     -11.4234      2.00000
      4     -10.2128      2.00000
      5      -7.9801      2.00000
      6      -6.6709      2.00000
      7      -4.6713      2.00000
      8      -3.9535      2.00000
      9      -3.5407      2.00000
     10      -2.5544      2.00000
     11      -1.8501      2.00000
     12      -1.6510      2.00000
     13      -0.5597      2.00000
     14       0.3194      2.00000
     15       0.7116      2.00000
     16       1.5895      2.00000
     17       3.4360      2.00000
     18       3.9332      2.00000
     19       4.5428      2.00000
     20       5.9476      2.00000
     21      10.1329      0.00000
     22      12.0631      0.00000
     23      12.3172      0.00000
     24      13.7413      0.00000
     25      14.1174      0.00000
     26      14.7741      0.00000
     27      14.9021      0.00000
     28      16.0717      0.00000

 k-point     7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1     -14.7837      2.00000
      2     -14.0706      2.00000
      3     -10.9750      2.00000
      4     -10.4557      2.00000
      5      -7.8708      2.00000
      6      -7.3159      2.00000
      7      -4.4301      2.00000
      8      -3.9730      2.00000
      9      -3.2841      2.00000
     10      -2.8074      2.00000
     11      -1.4583      2.00000
     12      -1.3737      2.00000
     13      -0.5028      2.00000
     14      -0.1702      2.00000
     15       0.9206      2.00000
     16       1.3716      2.00000
     17       3.6893      2.00000
     18       3.9846      2.00000
     19       4.9326      2.00000
     20       5.4946      2.00000
     21      10.5589      0.00000
     22      11.3709      0.00000
     23      13.1639      0.00000
     24      13.7866      0.00000
     25      14.8077      0.00000
     26      14.9989      0.00000
     27      15.6504      0.00000
     28      16.1740      0.00000

 k-point     8 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1     -15.3352      2.00000
      2     -13.2814      2.00000
      3     -11.4231      2.00000
      4     -10.2129      2.00000
      5      -7.9801      2.00000
      6      -6.6791      2.00000
      7      -4.6043      2.00000
      8      -4.0826      2.00000
      9      -3.4322      2.00000
     10      -2.5140      2.00000
     11      -2.0471      2.00000
     12      -1.5765      2.00000
     13      -0.5550      2.00000
     14       0.2863      2.00000
     15       0.9980      2.00000
     16       1.3652      2.00000
     17       3.3596      2.00000
     18       4.1260      2.00000
     19       4.4345      2.00000
     20       5.9535      2.00000
     21      10.1078      0.00000
     22      12.1309      0.00000
     23      12.2654      0.00000
     24      13.8553      0.00000
     25      14.2238      0.00000
     26      14.5362      0.00000
     27      14.9798      0.00000
     28      15.9864      0.00000

 k-point     9 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1     -15.0083      2.00000
      2     -13.4189      2.00000
      3     -11.7180      2.00000
      4     -10.4325      2.00000
      5      -7.9850      2.00000
      6      -6.6809      2.00000
      7      -4.4136      2.00000
      8      -4.1714      2.00000
      9      -3.4219      2.00000
     10      -2.5779      2.00000
     11      -2.0391      2.00000
     12      -1.5603      2.00000
     13      -0.4016      2.00000
     14       0.4402      2.00000
     15       0.6933      2.00000
     16       1.7141      2.00000
     17       3.3977      2.00000
     18       4.1136      2.00000
     19       4.8497      2.00000
     20       5.8789      2.00000
     21      10.4430      0.00000
     22      12.3331      0.00000
     23      12.6978      0.00000
     24      13.5178      0.00000
     25      14.1912      0.00000
     26      14.5063      0.00000
     27      15.0101      0.00000
     28      16.1460      0.00000

 k-point    10 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1     -14.5015      2.00000
      2     -13.9008      2.00000
      3     -11.5222      2.00000
      4     -10.9927      2.00000
      5      -7.5812      2.00000
      6      -7.0524      2.00000
      7      -4.3185      2.00000
      8      -3.9163      2.00000
      9      -3.5455      2.00000
     10      -2.9412      2.00000
     11      -1.8950      2.00000
     12      -1.5987      2.00000
     13      -0.1064      2.00000
     14       0.2361      2.00000
     15       1.0688      2.00000
     16       1.6059      2.00000
     17       3.7235      2.00000
     18       4.0676      2.00000
     19       5.1827      2.00000
     20       5.5685      2.00000
     21      11.0309      0.00000
     22      11.8580      0.00000
     23      13.1715      0.00000
     24      13.3317      0.00000
     25      14.4103      0.00000
     26      14.6299      0.00000
     27      15.1731      0.00000
     28      15.9412      0.00000

 k-point    11 :       0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1     -14.7838      2.00000
      2     -14.0704      2.00000
      3     -10.9744      2.00000
      4     -10.4552      2.00000
      5      -7.8734      2.00000
      6      -7.3225      2.00000
      7      -4.3800      2.00000
      8      -3.9950      2.00000
      9      -3.2314      2.00000
     10      -2.7831      2.00000
     11      -1.7273      2.00000
     12      -1.4863      2.00000
     13      -0.3037      2.00000
     14       0.0598      2.00000
     15       0.9952      2.00000
     16       1.1640      2.00000
     17       3.6172      2.00000
     18       4.0264      2.00000
     19       4.9301      2.00000
     20       5.5246      2.00000
     21      10.5188      0.00000
     22      11.3398      0.00000
     23      13.3756      0.00000
     24      14.2351      0.00000
     25      14.5229      0.00000
     26      14.6212      0.00000
     27      15.5066      0.00000
     28      16.1163      0.00000

 k-point    12 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1     -14.5014      2.00000
      2     -13.9008      2.00000
      3     -11.5218      2.00000
      4     -10.9923      2.00000
      5      -7.5860      2.00000
      6      -7.0619      2.00000
      7      -4.2197      2.00000
      8      -3.9962      2.00000
      9      -3.4486      2.00000
     10      -2.8973      2.00000
     11      -2.1101      2.00000
     12      -1.7671      2.00000
     13       0.1239      2.00000
     14       0.4863      2.00000
     15       1.0100      2.00000
     16       1.4490      2.00000
     17       3.6558      2.00000
     18       4.0477      2.00000
     19       5.2101      2.00000
     20       5.6148      2.00000
     21      10.9743      0.00000
     22      11.7972      0.00000
     23      13.4806      0.00000
     24      13.7540      0.00000
     25      14.1675      0.00000
     26      14.4573      0.00000
     27      14.7916      0.00000
     28      15.4436      0.00000

 k-point    13 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1     -14.1174      2.00000
      2     -13.8479      2.00000
      3     -11.8250      2.00000
      4     -11.5733      2.00000
      5      -7.2109      2.00000
      6      -6.9835      2.00000
      7      -4.2890      2.00000
      8      -4.1294      2.00000
      9      -3.2930      2.00000
     10      -2.7215      2.00000
     11      -2.6484      2.00000
     12      -2.1736      2.00000
     13       0.6424      2.00000
     14       0.9552      2.00000
     15       1.0933      2.00000
     16       1.5001      2.00000
     17       3.7838      2.00000
     18       3.9825      2.00000
     19       5.3917      2.00000
     20       5.5403      2.00000
     21      11.6231      0.00000
     22      12.1382      0.00000
     23      13.1854      0.00000
     24      13.4147      0.00000
     25      14.1076      0.00000
     26      14.1720      0.00000
     27      14.6537      0.00000
     28      15.0026      0.00000

 k-point    14 :       0.1429    0.1429    0.1429
  band No.  band energies     occupation 
      1     -15.5647      2.00000
      2     -12.7353      2.00000
      3     -11.7291      2.00000
      4     -10.3149      2.00000
      5      -7.7878      2.00000
      6      -6.2327      2.00000
      7      -4.8224      2.00000
      8      -4.3812      2.00000
      9      -3.3643      2.00000
     10      -2.5261      2.00000
     11      -1.9477      2.00000
     12      -1.8705      2.00000
     13      -0.6317      2.00000
     14       0.2952      2.00000
     15       1.2186      2.00000
     16       1.3611      2.00000
     17       3.4830      2.00000
     18       3.9197      2.00000
     19       4.2382      2.00000
     20       6.1422      2.00000
     21      10.1344      0.00000
     22      11.5207      0.00000
     23      12.6696      0.00000
     24      13.3713      0.00000
     25      13.9270      0.00000
     26      14.1698      0.00000
     27      14.8165      0.00000
     28      15.6435      0.00000

 k-point    15 :       0.2857    0.1429    0.1429
  band No.  band energies     occupation 
      1     -15.2242      2.00000
      2     -13.2628      2.00000
      3     -11.6195      2.00000
      4     -10.2514      2.00000
      5      -8.0831      2.00000
      6      -6.6232      2.00000
      7      -4.6527      2.00000
      8      -4.1210      2.00000
      9      -3.4483      2.00000
     10      -2.4614      2.00000
     11      -1.8017      2.00000
     12      -1.4839      2.00000
     13      -0.5731      2.00000
     14      -0.0501      2.00000
     15       1.1285      2.00000
     16       1.5225      2.00000
     17       3.4341      2.00000
     18       4.0219      2.00000
     19       4.6044      2.00000
     20       5.9478      2.00000
     21      10.2552      0.00000
     22      12.0505      0.00000
     23      12.3814      0.00000
     24      13.8561      0.00000
     25      14.2723      0.00000
     26      14.6914      0.00000
     27      15.0040      0.00000
     28      16.1859      0.00000

 k-point    16 :       0.4286    0.1429    0.1429
  band No.  band energies     occupation 
      1     -14.6836      2.00000
      2     -13.9942      2.00000
      3     -11.1875      2.00000
      4     -10.6366      2.00000
      5      -7.8436      2.00000
      6      -7.2611      2.00000
      7      -4.3742      2.00000
      8      -3.9304      2.00000
      9      -3.4606      2.00000
     10      -2.8712      2.00000
     11      -1.4690      2.00000
     12      -1.3140      2.00000
     13      -0.3048      2.00000
     14      -0.0998      2.00000
     15       1.0482      2.00000
     16       1.3163      2.00000
     17       3.6987      2.00000
     18       4.0173      2.00000
     19       5.0236      2.00000
     20       5.5425      2.00000
     21      10.7170      0.00000
     22      11.5179      0.00000
     23      13.0413      0.00000
     24      13.7784      0.00000
     25      14.7541      0.00000
     26      15.0069      0.00000
     27      15.3559      0.00000
     28      16.0227      0.00000

 k-point    17 :       0.2857    0.2857    0.1429
  band No.  band energies     occupation 
      1     -14.9013      2.00000
      2     -13.3648      2.00000
      3     -11.8492      2.00000
      4     -10.5599      2.00000
      5      -8.0428      2.00000
      6      -6.7231      2.00000
      7      -4.7359      2.00000
      8      -4.0043      2.00000
      9      -3.5992      2.00000
     10      -2.3032      2.00000
     11      -1.8213      2.00000
     12      -1.2795      2.00000
     13      -0.3604      2.00000
     14      -0.0819      2.00000
     15       1.1569      2.00000
     16       1.6549      2.00000
     17       3.4553      2.00000
     18       4.0887      2.00000
     19       4.8920      2.00000
     20       5.8570      2.00000
     21      10.6057      0.00000
     22      12.2112      0.00000
     23      12.4894      0.00000
     24      13.6752      0.00000
     25      14.4096      0.00000
     26      14.7673      0.00000
     27      15.1409      0.00000
     28      15.8258      0.00000

 k-point    18 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1     -14.4022      2.00000
      2     -13.8169      2.00000
      3     -11.6406      2.00000
      4     -11.1175      2.00000
      5      -7.6686      2.00000
      6      -7.1403      2.00000
      7      -4.6046      2.00000
      8      -4.1628      2.00000
      9      -3.4088      2.00000
     10      -2.7561      2.00000
     11      -1.5348      2.00000
     12      -1.2413      2.00000
     13      -0.0286      2.00000
     14       0.1206      2.00000
     15       1.1604      2.00000
     16       1.5374      2.00000
     17       3.7393      2.00000
     18       4.0565      2.00000
     19       5.2003      2.00000
     20       5.5531      2.00000
     21      11.1740      0.00000
     22      11.9039      0.00000
     23      12.8656      0.00000
     24      13.3794      0.00000
     25      14.5191      0.00000
     26      14.8145      0.00000
     27      15.1433      0.00000
     28      15.5918      0.00000

 k-point    19 :       0.2857    0.4286    0.1429
  band No.  band energies     occupation 
      1     -14.4023      2.00000
      2     -13.8168      2.00000
      3     -11.6403      2.00000
      4     -11.1172      2.00000
      5      -7.6711      2.00000
      6      -7.1451      2.00000
      7      -4.5817      2.00000
      8      -4.1612      2.00000
      9      -3.3922      2.00000
     10      -2.7148      2.00000
     11      -1.6844      2.00000
     12      -1.3510      2.00000
     13       0.1435      2.00000
     14       0.2700      2.00000
     15       1.1553      2.00000
     16       1.4222      2.00000
     17       3.7031      2.00000
     18       4.0341      2.00000
     19       5.2187      2.00000
     20       5.5842      2.00000
     21      11.1371      0.00000
     22      11.8678      0.00000
     23      12.9926      0.00000
     24      13.6122      0.00000
     25      14.3163      0.00000
     26      14.7321      0.00000
     27      14.9854      0.00000
     28      15.3787      0.00000

 k-point    20 :       0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1     -14.0189      2.00000
      2     -13.7523      2.00000
      3     -11.9085      2.00000
      4     -11.6588      2.00000
      5      -7.3618      2.00000
      6      -7.1276      2.00000
      7      -4.8398      2.00000
      8      -4.6338      2.00000
      9      -2.9015      2.00000
     10      -2.3261      2.00000
     11      -2.1479      2.00000
     12      -1.6748      2.00000
     13       0.6553      2.00000
     14       0.7811      2.00000
     15       1.1820      2.00000
     16       1.4404      2.00000
     17       3.8111      2.00000
     18       3.9869      2.00000
     19       5.3367      2.00000
     20       5.4687      2.00000
     21      11.6749      0.00000
     22      12.0509      0.00000
     23      13.0929      0.00000
     24      13.2805      0.00000
     25      14.2877      0.00000
     26      14.4363      0.00000
     27      14.6805      0.00000
     28      14.9212      0.00000

 k-point    21 :       0.2857    0.2857    0.2857
  band No.  band energies     occupation 
      1     -14.5917      2.00000
      2     -13.3206      2.00000
      3     -12.0757      2.00000
      4     -10.9381      2.00000
      5      -8.0113      2.00000
      6      -6.8618      2.00000
      7      -5.2510      2.00000
      8      -4.1875      2.00000
      9      -3.4795      2.00000
     10      -1.8034      2.00000
     11      -1.4175      2.00000
     12      -0.8069      2.00000
     13      -0.5065      2.00000
     14      -0.1159      2.00000
     15       1.3862      2.00000
     16       1.5878      2.00000
     17       3.5490      2.00000
     18       4.0719      2.00000
     19       5.0379      2.00000
     20       5.7345      2.00000
     21      11.0298      0.00000
     22      12.1351      0.00000
     23      12.3262      0.00000
     24      13.8936      0.00000
     25      14.1631      0.00000
     26      15.1048      0.00000
     27      15.3769      0.00000
     28      15.6441      0.00000

 k-point    22 :       0.4286    0.2857    0.2857
  band No.  band energies     occupation 
      1     -14.1229      2.00000
      2     -13.6079      2.00000
      3     -11.9483      2.00000
      4     -11.4724      2.00000
      5      -7.7083      2.00000
      6      -7.2307      2.00000
      7      -5.3009      2.00000
      8      -4.8482      2.00000
      9      -2.8133      2.00000
     10      -2.1033      2.00000
     11      -1.0589      2.00000
     12      -0.7565      2.00000
     13      -0.0429      2.00000
     14       0.2262      2.00000
     15       1.2458      2.00000
     16       1.4619      2.00000
     17       3.7856      2.00000
     18       4.0421      2.00000
     19       5.2002      2.00000
     20       5.4553      2.00000
     21      11.5266      0.00000
     22      11.9926      0.00000
     23      12.6553      0.00000
     24      13.4186      0.00000
     25      14.1989      0.00000
     26      14.7393      0.00000
     27      15.1677      0.00000
     28      15.4235      0.00000

 k-point    23 :       0.4286    0.4286    0.2857
  band No.  band energies     occupation 
      1     -13.7392      2.00000
      2     -13.4865      2.00000
      3     -12.1683      2.00000
      4     -11.9282      2.00000
      5      -7.5175      2.00000
      6      -7.2840      2.00000
      7      -5.7410      2.00000
      8      -5.5133      2.00000
      9      -2.0795      2.00000
     10      -1.4609      2.00000
     11      -1.3099      2.00000
     12      -0.8417      2.00000
     13       0.3984      2.00000
     14       0.6558      2.00000
     15       1.1220      2.00000
     16       1.3642      2.00000
     17       3.9216      2.00000
     18       4.0495      2.00000
     19       5.1438      2.00000
     20       5.2412      2.00000
     21      11.8761      0.00000
     22      12.0278      0.00000
     23      12.8189      0.00000
     24      13.2109      0.00000
     25      14.2444      0.00000
     26      14.6171      0.00000
     27      14.9283      0.00000
     28      15.1495      0.00000

 k-point    24 :       0.4286    0.4286    0.4286
  band No.  band energies     occupation 
      1     -13.3488      2.00000
      2     -13.1826      2.00000
      3     -12.4899      2.00000
      4     -12.3285      2.00000
      5      -7.3853      2.00000
      6      -7.2281      2.00000
      7      -6.4251      2.00000
      8      -6.2686      2.00000
      9      -1.2558      2.00000
     10      -0.7493      2.00000
     11      -0.7479      2.00000
     12      -0.3877      2.00000
     13       0.2306      2.00000
     14       0.7491      2.00000
     15       0.7499      2.00000
     16       1.1652      2.00000
     17       4.1342      2.00000
     18       4.2038      2.00000
     19       4.8546      2.00000
     20       4.9069      2.00000
     21      12.1607      0.00000
     22      12.1786      0.00000
     23      12.6555      0.00000
     24      12.9070      0.00000
     25      14.4749      0.00000
     26      14.8350      0.00000
     27      15.0891      0.00000
     28      15.3864      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
  9.725  12.922   0.003   0.003   0.003  -0.008  -0.008  -0.008
 12.922  17.168   0.004   0.004   0.004  -0.011  -0.011  -0.011
  0.003   0.004  -3.934   0.003   0.003   7.710  -0.006  -0.006
  0.003   0.004   0.003  -3.934   0.003  -0.006   7.710  -0.006
  0.003   0.004   0.003   0.003  -3.934  -0.006  -0.006   7.710
 -0.008  -0.011   7.710  -0.006  -0.006 -17.222   0.013   0.013
 -0.008  -0.011  -0.006   7.710  -0.006   0.013 -17.222   0.013
 -0.008  -0.011  -0.006  -0.006   7.710   0.013   0.013 -17.222
 total augmentation occupancy for first ion, spin component:           1
  7.462  -3.331  -0.024  -0.024  -0.024   0.004   0.004   0.004
 -3.331   1.583  -0.038  -0.038  -0.038  -0.007  -0.007  -0.007
 -0.024  -0.038   1.530   0.086   0.086   0.136  -0.005  -0.005
 -0.024  -0.038   0.086   1.530   0.086  -0.005   0.136  -0.005
 -0.024  -0.038   0.086   0.086   1.530  -0.005  -0.005   0.136
  0.004  -0.007   0.136  -0.005  -0.005   0.014  -0.002  -0.002
  0.004  -0.007  -0.005   0.136  -0.005  -0.002   0.014  -0.002
  0.004  -0.007  -0.005  -0.005   0.136  -0.002  -0.002   0.014


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


    CHARGE:  cpu time    0.0083: real time    0.0083
    FORLOC:  cpu time    0.0010: real time    0.0011
    FORNL :  cpu time    0.0108: real time    0.0111
    STRESS:  cpu time    0.0370: real time    0.0388
    FORCOR:  cpu time    0.0064: real time    0.0066
    FORHAR:  cpu time    0.0023: real time    0.0024
    MIXING:  cpu time    0.0007: real time    0.0007
    OFIELD:  cpu time    0.0000: 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    0.1596: real time    0.1617

  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   122.39140   122.39140   122.39140    -0.00000    -0.00000    -0.00000
  E(xc)    -160.13590  -160.13590  -160.13590     0.00000     0.00000     0.00000
  Local    -175.88861  -175.88861  -175.88861     0.00000     0.00000     0.00000
  n-local   -80.42331   -79.92210   -79.46484     0.12365     0.06670     0.06107
  augment     3.53268     3.53268     3.53268     0.00000     0.00000     0.00000
  Kinetic   694.88742   691.68020   685.21894    -1.20678    -0.71008    -0.69388
  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      -4.21991    -4.21991    -4.21991    -0.00000    -0.00000    -0.00000
  in kB    -103.51353  -103.51353  -103.51353    -0.00000    -0.00000    -0.00000
  external pressure =     -103.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  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
 -----------------------------------------------------------------------------------------------
   0.178E+02 0.178E+02 0.178E+02   -.206E+02 -.206E+02 -.206E+02   0.283E+01 0.283E+01 0.283E+01   0.109E-06 0.109E-06 0.109E-06
   -.178E+02 -.178E+02 0.178E+02   0.206E+02 0.206E+02 -.206E+02   -.283E+01 -.283E+01 0.283E+01   -.109E-06 -.109E-06 0.109E-06
   -.178E+02 0.178E+02 -.178E+02   0.206E+02 -.206E+02 0.206E+02   -.283E+01 0.283E+01 -.283E+01   -.109E-06 0.109E-06 -.109E-06
   0.178E+02 -.178E+02 -.178E+02   -.206E+02 0.206E+02 0.206E+02   0.283E+01 -.283E+01 -.283E+01   0.109E-06 -.109E-06 -.109E-06
   0.205E+02 0.205E+02 0.205E+02   -.239E+02 -.239E+02 -.239E+02   0.343E+01 0.343E+01 0.343E+01   -.178E-06 -.178E-06 -.178E-06
   -.205E+02 -.205E+02 0.205E+02   0.239E+02 0.239E+02 -.239E+02   -.343E+01 -.343E+01 0.343E+01   0.178E-06 0.178E-06 -.178E-06
   -.205E+02 0.205E+02 -.205E+02   0.239E+02 -.239E+02 0.239E+02   -.343E+01 0.343E+01 -.343E+01   0.178E-06 -.178E-06 0.178E-06
   0.205E+02 -.205E+02 -.205E+02   -.239E+02 0.239E+02 0.239E+02   0.343E+01 -.343E+01 -.343E+01   -.178E-06 0.178E-06 0.178E-06
   0.175E+02 0.175E+02 0.175E+02   -.226E+02 -.226E+02 -.226E+02   0.518E+01 0.518E+01 0.518E+01   0.835E-06 0.835E-06 0.835E-06
   -.175E+02 -.175E+02 0.175E+02   0.226E+02 0.226E+02 -.226E+02   -.518E+01 -.518E+01 0.518E+01   -.835E-06 -.835E-06 0.835E-06
   -.175E+02 0.175E+02 -.175E+02   0.226E+02 -.226E+02 0.226E+02   -.518E+01 0.518E+01 -.518E+01   -.835E-06 0.835E-06 -.835E-06
   0.175E+02 -.175E+02 -.175E+02   -.226E+02 0.226E+02 0.226E+02   0.518E+01 -.518E+01 -.518E+01   0.835E-06 -.835E-06 -.835E-06
 -----------------------------------------------------------------------------------------------
   0.136E-05 0.162E-05 0.212E-05   0.355E-14 0.213E-13 -.213E-13   0.888E-15 0.178E-14 -.266E-14   -.281E-12 -.303E-12 -.302E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.30120      0.30120      0.30120         0.097437      0.097437      0.097437
      1.71241      3.72603      2.31481        -0.097437     -0.097437      0.097437
      3.72603      2.31481      1.71241        -0.097437      0.097437     -0.097437
      2.31481      1.71241      3.72603         0.097437     -0.097437     -0.097437
      3.69594      3.69594      3.69594         0.056566      0.056566      0.056566
      2.34489      0.33128      1.68233        -0.056566     -0.056566      0.056566
      0.33128      1.68233      2.34489        -0.056566      0.056566     -0.056566
      1.68233      2.34489      0.33128         0.056566     -0.056566     -0.056566
      2.46397      2.46397      2.46397         0.045949      0.045949      0.045949
      3.57686      1.56325      0.45036        -0.045949     -0.045949      0.045949
      1.56325      0.45036      3.57686        -0.045949      0.045949     -0.045949
      0.45036      3.57686      1.56325         0.045949     -0.045949     -0.045949
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.54681914 eV

  energy  without entropy=      -82.54681914  energy(sigma->0) =      -82.54681914
  enthalpy is  TOTEN    =       -82.54677837 eV   P V=        0.00004077



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


    POTLOK:  cpu time    0.0074: real time    0.0074


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


     LOOP+:  cpu time    2.7654: real time    2.7960
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    33063. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        710. kBytes
   fftplans  :        515. kBytes
   grid      :        951. kBytes
   one-center:          6. kBytes
   wavefun   :        881. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        3.294
                            User time (sec):        3.089
                          System time (sec):        0.205
                         Elapsed time (sec):        3.333
  
                   Maximum memory used (kb):       88900.
                   Average memory used (kb):           0.
  
                          Minor page faults:        12484
                          Major page faults:            0
                 Voluntary context switches:         1515
