 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  18:59:49
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    2 groups


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


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

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

 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
 
 
 POSCAR: findsym-output                          
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.863  0.000  0.281-   3 1.13   5 1.47   6 1.47   6 1.47
   2  0.363  0.500  0.281-   4 1.13   6 1.47   5 1.47   5 1.47
   3  0.863  0.000  0.470-   1 1.13
   4  0.363  0.500  0.470-   2 1.13
   5  0.529  0.000  0.196-   1 1.47   2 1.47   2 1.47
   6  0.029  0.500  0.196-   2 1.47   1 1.47   1 1.47
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     2.3843901157
 B/A-ratio  =     1.7318337819
 C/A-ratio  =     2.5163667474
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -2.3843901157,   0.0000000000)
 A2 = (  -4.1293673515,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  -6.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered orthorhombic cell.
 ALAT       =     2.3843901157
 B/A-ratio  =     1.7318337879
 C/A-ratio  =     2.5163667474
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  -6.0000000000)
 
   2 primitive cells build up your supercell.
 

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


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


The static configuration has the point symmetry C_1h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered orthorhombic cell.
 ALAT       =     2.3843901157
 B/A-ratio  =     1.7318337879
 C/A-ratio  =     2.5163667474
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  -6.0000000000)
 
   2 primitive cells build up your supercell.
 

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


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


The dynamic configuration has the point symmetry C_1h.


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

 
 

Automatic generation of k-mesh.
 generate k-points for:    4    7    3
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     28 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.142857  0.000000      2.000000
  0.250000  0.142857  0.000000      4.000000
  0.500000  0.142857  0.000000      2.000000
  0.000000  0.285714  0.000000      2.000000
  0.250000  0.285714  0.000000      4.000000
  0.500000  0.285714  0.000000      2.000000
  0.000000  0.428571  0.000000      2.000000
  0.250000  0.428571  0.000000      4.000000
  0.500000  0.428571  0.000000      2.000000
  0.000000  0.000000  0.333333      2.000000
  0.250000  0.000000  0.333333      2.000000
  0.500000  0.000000  0.333333      2.000000
 -0.250000  0.000000  0.333333      2.000000
  0.000000  0.142857  0.333333      4.000000
  0.250000  0.142857  0.333333      4.000000
  0.500000  0.142857  0.333333      4.000000
 -0.250000  0.142857  0.333333      4.000000
  0.000000  0.285714  0.333333      4.000000
  0.250000  0.285714  0.333333      4.000000
  0.500000  0.285714  0.333333      4.000000
 -0.250000  0.285714  0.333333      4.000000
  0.000000  0.428571  0.333333      4.000000
  0.250000  0.428571  0.333333      4.000000
  0.500000  0.428571  0.333333      4.000000
 -0.250000  0.428571  0.333333      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.060542  0.000000  0.000000      2.000000
  0.121084  0.000000  0.000000      1.000000
  0.000000  0.059913  0.000000      2.000000
  0.060542  0.059913  0.000000      4.000000
  0.121084  0.059913  0.000000      2.000000
  0.000000  0.119827  0.000000      2.000000
  0.060542  0.119827  0.000000      4.000000
  0.121084  0.119827  0.000000      2.000000
  0.000000  0.179740  0.000000      2.000000
  0.060542  0.179740  0.000000      4.000000
  0.121084  0.179740  0.000000      2.000000
  0.000000  0.000000  0.055556      2.000000
  0.060542  0.000000  0.055556      2.000000
  0.121084  0.000000  0.055556      2.000000
 -0.060542  0.000000  0.055556      2.000000
  0.000000  0.059913  0.055556      4.000000
  0.060542  0.059913  0.055556      4.000000
  0.121084  0.059913  0.055556      4.000000
 -0.060542  0.059913  0.055556      4.000000
  0.000000  0.119827  0.055556      4.000000
  0.060542  0.119827  0.055556      4.000000
  0.121084  0.119827  0.055556      4.000000
 -0.060542  0.119827  0.055556      4.000000
  0.000000  0.179740  0.055556      4.000000
  0.060542  0.179740  0.055556      4.000000
  0.121084  0.179740  0.055556      4.000000
 -0.060542  0.179740  0.055556      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     28   k-points in BZ     NKDIM =     28   number of bands    NBANDS=     14
   number of dos      NEDOS =    301   number of ions     NIONS =      6
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  53760
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11397
   dimension x,y,z NGX =    40 NGY =   24 NGZ =   56
   dimension x,y,z NGXF=    80 NGYF=   48 NGZF=  112
   support grid    NGXF=    80 NGYF=   48 NGZF=  112
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.10, 16.73, 15.52 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.21, 33.47, 31.03 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

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

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.   9.52  5.50 13.84*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-07   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-06   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.390E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      20.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.18E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       9.85        66.44
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.140987  2.156153 17.712771  1.301852
  Thomas-Fermi vector in A             =   2.277688
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            4
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      800.00
  volume of cell :       59.08
      direct lattice vectors                 reciprocal lattice vectors
     4.129367352  0.000000000  0.000000000     0.242167847  0.000000000  0.000000000
     0.000000000  2.384390116  0.000000000     0.000000000  0.419394458  0.000000000
     0.000000000  0.000000000  6.000000000     0.000000000  0.000000000  0.166666667

  length of vectors
     4.129367352  2.384390116  6.000000000     0.242167847  0.419394458  0.166666667


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.012
   0.06054196  0.00000000  0.00000000       0.024
   0.12108392  0.00000000  0.00000000       0.012
   0.00000000  0.05991349  0.00000000       0.024
   0.06054196  0.05991349  0.00000000       0.048
   0.12108392  0.05991349  0.00000000       0.024
   0.00000000  0.11982699  0.00000000       0.024
   0.06054196  0.11982699  0.00000000       0.048
   0.12108392  0.11982699  0.00000000       0.024
   0.00000000  0.17974048  0.00000000       0.024
   0.06054196  0.17974048  0.00000000       0.048
   0.12108392  0.17974048  0.00000000       0.024
   0.00000000  0.00000000  0.05555556       0.024
   0.06054196  0.00000000  0.05555556       0.024
   0.12108392  0.00000000  0.05555556       0.024
  -0.06054196  0.00000000  0.05555556       0.024
   0.00000000  0.05991349  0.05555556       0.048
   0.06054196  0.05991349  0.05555556       0.048
   0.12108392  0.05991349  0.05555556       0.048
  -0.06054196  0.05991349  0.05555556       0.048
   0.00000000  0.11982699  0.05555556       0.048
   0.06054196  0.11982699  0.05555556       0.048
   0.12108392  0.11982699  0.05555556       0.048
  -0.06054196  0.11982699  0.05555556       0.048
   0.00000000  0.17974048  0.05555556       0.048
   0.06054196  0.17974048  0.05555556       0.048
   0.12108392  0.17974048  0.05555556       0.048
  -0.06054196  0.17974048  0.05555556       0.048
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.012
   0.25000000  0.00000000  0.00000000       0.024
   0.50000000  0.00000000  0.00000000       0.012
   0.00000000  0.14285714  0.00000000       0.024
   0.25000000  0.14285714  0.00000000       0.048
   0.50000000  0.14285714  0.00000000       0.024
   0.00000000  0.28571429  0.00000000       0.024
   0.25000000  0.28571429  0.00000000       0.048
   0.50000000  0.28571429  0.00000000       0.024
   0.00000000  0.42857143  0.00000000       0.024
   0.25000000  0.42857143  0.00000000       0.048
   0.50000000  0.42857143  0.00000000       0.024
   0.00000000  0.00000000  0.33333333       0.024
   0.25000000  0.00000000  0.33333333       0.024
   0.50000000  0.00000000  0.33333333       0.024
  -0.25000000  0.00000000  0.33333333       0.024
   0.00000000  0.14285714  0.33333333       0.048
   0.25000000  0.14285714  0.33333333       0.048
   0.50000000  0.14285714  0.33333333       0.048
  -0.25000000  0.14285714  0.33333333       0.048
   0.00000000  0.28571429  0.33333333       0.048
   0.25000000  0.28571429  0.33333333       0.048
   0.50000000  0.28571429  0.33333333       0.048
  -0.25000000  0.28571429  0.33333333       0.048
   0.00000000  0.42857143  0.33333333       0.048
   0.25000000  0.42857143  0.33333333       0.048
   0.50000000  0.42857143  0.33333333       0.048
  -0.25000000  0.42857143  0.33333333       0.048
 
 position of ions in fractional coordinates (direct lattice) 
   0.86282268  0.00000000  0.28078075
   0.36282268  0.50000000  0.28078075
   0.86281849  0.00000000  0.46978841
   0.36281846  0.50000000  0.46978841
   0.52948679  0.00000000  0.19585757
   0.02948679  0.50000000  0.19585757
 
 position of ions in cartesian coordinates  (Angst):
   3.56291180  0.00000000  1.68468448
   1.49822813  1.19219506  1.68468448
   3.56289452  0.00000000  2.81873046
   1.49821072  1.19219506  2.81873046
   2.18644548  0.00000000  1.17514541
   0.12176181  1.19219506  1.17514541
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    3035
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:    3053
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:    3040
 k-point  4 :   0.0000 0.1429 0.0000  plane waves:    3025
 k-point  5 :   0.2500 0.1429 0.0000  plane waves:    3046
 k-point  6 :   0.5000 0.1429 0.0000  plane waves:    3048
 k-point  7 :   0.0000 0.2857 0.0000  plane waves:    3051
 k-point  8 :   0.2500 0.2857 0.0000  plane waves:    3033
 k-point  9 :   0.5000 0.2857 0.0000  plane waves:    3030
 k-point 10 :   0.0000 0.4286 0.0000  plane waves:    3039
 k-point 11 :   0.2500 0.4286 0.0000  plane waves:    3016
 k-point 12 :   0.5000 0.4286 0.0000  plane waves:    3016
 k-point 13 :   0.0000 0.0000 0.3333  plane waves:    3036
 k-point 14 :   0.2500 0.0000 0.3333  plane waves:    3052
 k-point 15 :   0.5000 0.0000 0.3333  plane waves:    3062
 k-point 16 :  -0.2500 0.0000 0.3333  plane waves:    3052
 k-point 17 :   0.0000 0.1429 0.3333  plane waves:    3055
 k-point 18 :   0.2500 0.1429 0.3333  plane waves:    3047
 k-point 19 :   0.5000 0.1429 0.3333  plane waves:    3036
 k-point 20 :  -0.2500 0.1429 0.3333  plane waves:    3047
 k-point 21 :   0.0000 0.2857 0.3333  plane waves:    3034
 k-point 22 :   0.2500 0.2857 0.3333  plane waves:    3037
 k-point 23 :   0.5000 0.2857 0.3333  plane waves:    3040
 k-point 24 :  -0.2500 0.2857 0.3333  plane waves:    3037
 k-point 25 :   0.0000 0.4286 0.3333  plane waves:    3043
 k-point 26 :   0.2500 0.4286 0.3333  plane waves:    3020
 k-point 27 :   0.5000 0.4286 0.3333  plane waves:    2992
 k-point 28 :  -0.2500 0.4286 0.3333  plane waves:    3020

 maximum and minimum number of plane-waves per node :       401      356

 maximum number of plane-waves:      3062
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    5   IZMAX=   13
   IXMIN=  -10   IYMIN=   -5   IZMIN=  -14


 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    36528. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2145. kBytes
   fftplans  :       1112. kBytes
   grid      :       2014. kBytes
   one-center:          3. kBytes
   wavefun   :       1254. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 11   NGZ = 27
  (NGX  = 80   NGY  = 48   NGZ  =112)
  gives a total of   5643 points

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


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


 Maximum index for augmentation-charges          744 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.455
 Maximum number of real-space cells 3x 4x 2
 Maximum number of reciprocal cells 3x 2x 4

    FEWALD:  cpu time    0.0014: real time    0.0014


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


    POTLOK:  cpu time    0.0137: real time    0.0163
    SETDIJ:  cpu time    0.0007: real time    0.0008
     EDDAV:  cpu time    0.1026: real time    0.1055
       DOS:  cpu time    0.0004: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.1174: real time    0.1232

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.1371621E+03  (-0.1269586E+04)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.14553448
  Ewald energy   TEWEN  =       -36.96101084
  -Hartree energ DENC   =      -745.11161770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.37101353
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -28.11988174
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       137.16211863 eV

  energy without entropy =      137.16211863  energy(sigma->0) =      137.16211863


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




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


     EDDAV:  cpu time    0.1071: real time    0.1074
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1073: real time    0.1076

 eigenvalue-minimisations  :   986
 total energy-change (2. order) :-0.1692276E+03  (-0.1636730E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.14553448
  Ewald energy   TEWEN  =       -36.96101084
  -Hartree energ DENC   =      -745.11161770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.37101353
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -197.34744176
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.06544139 eV

  energy without entropy =      -32.06544139  energy(sigma->0) =      -32.06544139


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




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


     EDDAV:  cpu time    0.1156: real time    0.1160
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1158: real time    0.1162

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.1085230E+02  (-0.1081848E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.14553448
  Ewald energy   TEWEN  =       -36.96101084
  -Hartree energ DENC   =      -745.11161770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.37101353
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -208.19974090
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.91774053 eV

  energy without entropy =      -42.91774053  energy(sigma->0) =      -42.91774053


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




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


     EDDAV:  cpu time    0.1178: real time    0.1182
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1179: real time    0.1184

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.1295396E+00  (-0.1294181E+00)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.14553448
  Ewald energy   TEWEN  =       -36.96101084
  -Hartree energ DENC   =      -745.11161770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.37101353
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -208.32928045
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.04728008 eV

  energy without entropy =      -43.04728008  energy(sigma->0) =      -43.04728008


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




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


     EDDAV:  cpu time    0.1144: real time    0.1148
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0149: real time    0.0153
    MIXING:  cpu time    0.0013: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    0.1307: real time    0.1320

 eigenvalue-minimisations  :  1058
 total energy-change (2. order) :-0.3247995E-02  (-0.3246554E-02)
 number of electron      20.0000003 magnetization 
 augmentation part        0.7584367 magnetization 

 Broyden mixing:
  rms(total) = 0.10288E+01    rms(broyden)= 0.10288E+01
  rms(prec ) = 0.15561E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.14553448
  Ewald energy   TEWEN  =       -36.96101084
  -Hartree energ DENC   =      -745.11161770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.37101353
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -208.33252845
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.05052808 eV

  energy without entropy =      -43.05052808  energy(sigma->0) =      -43.05052808


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




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


    POTLOK:  cpu time    0.0110: real time    0.0112
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1245: real time    0.1248
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0138: real time    0.0138
    MIXING:  cpu time    0.0011: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.1518: real time    0.1526

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) : 0.1612806E+01  (-0.3275933E+00)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6874380 magnetization 

 Broyden mixing:
  rms(total) = 0.54842E+00    rms(broyden)= 0.54842E+00
  rms(prec ) = 0.75767E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6262
  1.6262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.14553448
  Ewald energy   TEWEN  =       -36.96101084
  -Hartree energ DENC   =      -766.18511312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.64936344
  PAW double counting   =       989.33075303     -993.23730150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -186.55656407
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.43772231 eV

  energy without entropy =      -41.43772231  energy(sigma->0) =      -41.43772231


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




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


    POTLOK:  cpu time    0.0109: real time    0.0112
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1092: real time    0.1095
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0139: real time    0.0139
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1363: real time    0.1370

 eigenvalue-minimisations  :  1006
 total energy-change (2. order) : 0.3254649E+00  (-0.7062943E-01)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6758021 magnetization 

 Broyden mixing:
  rms(total) = 0.23373E+00    rms(broyden)= 0.23373E+00
  rms(prec ) = 0.29185E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7182
  1.1433  2.2930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.14553448
  Ewald energy   TEWEN  =       -36.96101084
  -Hartree energ DENC   =      -778.80235994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.48034829
  PAW double counting   =      1397.91727956    -1402.04547176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -174.22319343
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.11225738 eV

  energy without entropy =      -41.11225738  energy(sigma->0) =      -41.11225738


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




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


    POTLOK:  cpu time    0.0110: real time    0.0113
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1108: real time    0.1111
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0138: real time    0.0138
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1379: real time    0.1384

 eigenvalue-minimisations  :  1066
 total energy-change (2. order) : 0.2090080E-01  (-0.7835346E-02)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6746174 magnetization 

 Broyden mixing:
  rms(total) = 0.64066E-01    rms(broyden)= 0.64065E-01
  rms(prec ) = 0.82399E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6718
  2.3916  1.1213  1.5024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.14553448
  Ewald energy   TEWEN  =       -36.96101084
  -Hartree energ DENC   =      -783.18305342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81696435
  PAW double counting   =      1673.58019094    -1677.79700479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -170.06959356
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.09135657 eV

  energy without entropy =      -41.09135657  energy(sigma->0) =      -41.09135657


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




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


    POTLOK:  cpu time    0.0110: real time    0.0113
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1184: real time    0.1188
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0138: real time    0.0138
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.1453: real time    0.1460

 eigenvalue-minimisations  :  1052
 total energy-change (2. order) :-0.5834385E-03  (-0.1038349E-02)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6732980 magnetization 

 Broyden mixing:
  rms(total) = 0.13380E-01    rms(broyden)= 0.13380E-01
  rms(prec ) = 0.21001E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6026
  2.4909  1.8317  1.0438  1.0438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.14553448
  Ewald energy   TEWEN  =       -36.96101084
  -Hartree energ DENC   =      -783.48444495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.84912275
  PAW double counting   =      1737.52145922    -1741.73695853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -169.80225841
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.09194001 eV

  energy without entropy =      -41.09194001  energy(sigma->0) =      -41.09194001


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




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


    POTLOK:  cpu time    0.0109: real time    0.0112
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1141: real time    0.1144
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0137: real time    0.0138
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.1410: real time    0.1416

 eigenvalue-minimisations  :  1052
 total energy-change (2. order) :-0.3430382E-03  (-0.7207416E-04)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6738884 magnetization 

 Broyden mixing:
  rms(total) = 0.49938E-02    rms(broyden)= 0.49938E-02
  rms(prec ) = 0.10007E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6295
  1.0693  1.0693  2.2158  2.2158  1.5777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.14553448
  Ewald energy   TEWEN  =       -36.96101084
  -Hartree energ DENC   =      -783.62010363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85220756
  PAW double counting   =      1749.76962502    -1753.98232537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -169.67282654
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.09228305 eV

  energy without entropy =      -41.09228305  energy(sigma->0) =      -41.09228305


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




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


    POTLOK:  cpu time    0.0109: real time    0.0112
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1115: real time    0.1118
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0164: real time    0.0164
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1412: real time    0.1418

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1437726E-03  (-0.5887310E-04)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6739872 magnetization 

 Broyden mixing:
  rms(total) = 0.32202E-02    rms(broyden)= 0.32202E-02
  rms(prec ) = 0.54112E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6482
  2.6864  2.4463  1.6144  1.0617  1.0403  1.0403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.14553448
  Ewald energy   TEWEN  =       -36.96101084
  -Hartree energ DENC   =      -783.90976419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85519642
  PAW double counting   =      1745.49921209    -1749.71003957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -169.38817148
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.09242682 eV

  energy without entropy =      -41.09242682  energy(sigma->0) =      -41.09242682


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




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


    POTLOK:  cpu time    0.0116: real time    0.0118
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.1184: real time    0.1187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0139: real time    0.0139
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1478: real time    0.1484

 eigenvalue-minimisations  :  1108
 total energy-change (2. order) : 0.1267291E-04  (-0.7899946E-05)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6737296 magnetization 

 Broyden mixing:
  rms(total) = 0.14060E-02    rms(broyden)= 0.14059E-02
  rms(prec ) = 0.19248E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7244
  2.5784  2.5784  1.9245  1.9245  1.0702  1.0702  0.9244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.14553448
  Ewald energy   TEWEN  =       -36.96101084
  -Hartree energ DENC   =      -783.94787425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85779766
  PAW double counting   =      1746.47899030    -1750.68945985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -169.35300792
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.09241415 eV

  energy without entropy =      -41.09241415  energy(sigma->0) =      -41.09241415


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




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


    POTLOK:  cpu time    0.0110: real time    0.0113
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1037: real time    0.1039
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0139: real time    0.0139
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1307: real time    0.1312

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.4832286E-05  (-0.2148514E-05)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6737304 magnetization 

 Broyden mixing:
  rms(total) = 0.62647E-03    rms(broyden)= 0.62646E-03
  rms(prec ) = 0.98246E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6771
  3.1664  2.5418  2.0457  1.5684  0.9826  1.0351  1.0383  1.0383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.14553448
  Ewald energy   TEWEN  =       -36.96101084
  -Hartree energ DENC   =      -783.96198574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85837953
  PAW double counting   =      1745.10886993    -1749.31864432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -169.34017829
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.09241898 eV

  energy without entropy =      -41.09241898  energy(sigma->0) =      -41.09241898


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




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


    POTLOK:  cpu time    0.0111: real time    0.0113
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1153: real time    0.1156
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0137: real time    0.0138
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1422: real time    0.1427

 eigenvalue-minimisations  :  1078
 total energy-change (2. order) : 0.5837477E-06  (-0.2459279E-06)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6737270 magnetization 

 Broyden mixing:
  rms(total) = 0.28297E-03    rms(broyden)= 0.28296E-03
  rms(prec ) = 0.37429E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7444
  3.2803  2.6317  2.2934  1.9079  1.2300  1.2300  0.9604  1.0831  1.0831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.14553448
  Ewald energy   TEWEN  =       -36.96101084
  -Hartree energ DENC   =      -783.98067039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85885281
  PAW double counting   =      1744.91429603    -1749.12431381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -169.32172295
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.09241840 eV

  energy without entropy =      -41.09241840  energy(sigma->0) =      -41.09241840


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




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


    POTLOK:  cpu time    0.0109: real time    0.0112
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1144: real time    0.1147
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0138: real time    0.0138
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1414: real time    0.1420

 eigenvalue-minimisations  :  1046
 total energy-change (2. order) : 0.6110110E-07  (-0.6771738E-07)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6737446 magnetization 

 Broyden mixing:
  rms(total) = 0.59357E-04    rms(broyden)= 0.59355E-04
  rms(prec ) = 0.99439E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7165
  3.4834  2.6933  2.5113  1.9203  1.4172  1.1178  1.1178  0.9995  0.9995  0.9047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.14553448
  Ewald energy   TEWEN  =       -36.96101084
  -Hartree energ DENC   =      -783.98101334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85867197
  PAW double counting   =      1744.91669764    -1749.12687240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -169.32104212
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.09241834 eV

  energy without entropy =      -41.09241834  energy(sigma->0) =      -41.09241834


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




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


    POTLOK:  cpu time    0.0109: real time    0.0111
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1114: real time    0.1117
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0139: real time    0.0140
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.1391: real time    0.1398

 eigenvalue-minimisations  :  1020
 total energy-change (2. order) : 0.1365402E-07  (-0.4028648E-08)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6737390 magnetization 

 Broyden mixing:
  rms(total) = 0.53404E-04    rms(broyden)= 0.53403E-04
  rms(prec ) = 0.72709E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7604
  3.5888  2.7672  2.3131  2.3131  1.7412  1.2429  1.2429  1.1481  0.9425  1.0321
  1.0321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.14553448
  Ewald energy   TEWEN  =       -36.96101084
  -Hartree energ DENC   =      -783.98353998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85875903
  PAW double counting   =      1744.93451147    -1749.14471369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -169.31857507
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.09241832 eV

  energy without entropy =      -41.09241832  energy(sigma->0) =      -41.09241832


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




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


    POTLOK:  cpu time    0.0110: real time    0.0112
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.0925: real time    0.0927
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0139: real time    0.0140
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1198: real time    0.1203

 eigenvalue-minimisations  :   746
 total energy-change (2. order) :-0.1778324E-07  (-0.1092780E-08)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6737376 magnetization 

 Broyden mixing:
  rms(total) = 0.13104E-04    rms(broyden)= 0.13104E-04
  rms(prec ) = 0.19689E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7102
  3.5903  2.8294  2.4118  2.4118  1.8297  1.2129  1.2129  1.2535  1.0362  1.0362
  0.9435  0.7541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.14553448
  Ewald energy   TEWEN  =       -36.96101084
  -Hartree energ DENC   =      -783.98331901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85874793
  PAW double counting   =      1744.93970809    -1749.14987770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -169.31881756
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.09241834 eV

  energy without entropy =      -41.09241834  energy(sigma->0) =      -41.09241834


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




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


    POTLOK:  cpu time    0.0110: real time    0.0113
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.0836: real time    0.0838
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0962: real time    0.0966

 eigenvalue-minimisations  :   644
 total energy-change (2. order) : 0.2745537E-09  (-0.3535836E-09)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6737376 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.14553448
  Ewald energy   TEWEN  =       -36.96101084
  -Hartree energ DENC   =      -783.98339589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85875777
  PAW double counting   =      1744.94708034    -1749.15724576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -169.31875473
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.09241834 eV

  energy without entropy =      -41.09241834  energy(sigma->0) =      -41.09241834


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




 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 -55.8562       2 -55.8562       3 -36.8478       4 -36.8478       5 -68.6126
       6 -68.6126
 
 
 
 E-fermi :  -0.2131     XC(G=0):  -7.9418     alpha+bet : -7.2693


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.7408      2.00000
      2     -16.8084      2.00000
      3     -13.4609      2.00000
      4     -10.0289      2.00000
      5      -5.9201      2.00000
      6      -5.6814      2.00000
      7      -2.3558      2.00000
      8      -2.3548      2.00000
      9      -1.4066      2.00000
     10      -1.1718      2.00000
     11       6.1219      0.00000
     12       6.1233      0.00000
     13       7.6919      0.00000
     14       7.6938      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.3415      2.00000
      2     -18.3277      2.00000
      3     -11.3349      2.00000
      4      -9.6442      2.00000
      5      -6.8692      2.00000
      6      -5.3209      2.00000
      7      -4.1597      2.00000
      8      -3.0393      2.00000
      9      -1.0230      2.00000
     10      -0.6180      2.00000
     11       5.9515      0.00000
     12       6.1620      0.00000
     13       7.7070      0.00000
     14       7.9909      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.1650      2.00000
      2     -20.1650      2.00000
      3      -8.6936      2.00000
      4      -8.6936      2.00000
      5      -7.4950      2.00000
      6      -7.4950      2.00000
      7      -4.3235      2.00000
      8      -4.3235      2.00000
      9      -0.4901      2.00000
     10      -0.4901      2.00000
     11       5.9498      0.00000
     12       5.9498      0.00000
     13       7.7272      0.00000
     14       7.7272      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -21.3497      2.00000
      2     -16.5024      2.00000
      3     -13.1715      2.00000
      4      -9.6520      2.00000
      5      -7.4243      2.00000
      6      -5.5871      2.00000
      7      -4.0707      2.00000
      8      -3.1048      2.00000
      9      -1.1177      2.00000
     10      -1.0237      2.00000
     11       6.1806      0.00000
     12       7.5554      0.00000
     13       7.9167      0.00000
     14       8.4661      0.00000

 k-point     5 :       0.2500    0.1429    0.0000
  band No.  band energies     occupation 
      1     -20.9536      2.00000
      2     -17.9782      2.00000
      3     -11.1877      2.00000
      4      -9.2835      2.00000
      5      -7.0425      2.00000
      6      -6.4403      2.00000
      7      -5.4037      2.00000
      8      -3.6814      2.00000
      9      -0.7822      2.00000
     10      -0.5846      2.00000
     11       6.1599      0.00000
     12       7.0024      0.00000
     13       7.9085      0.00000
     14       9.2611      0.00000

 k-point     6 :       0.5000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -19.7884      2.00000
      2     -19.7884      2.00000
      3      -8.5758      2.00000
      4      -8.5758      2.00000
      5      -7.5711      2.00000
      6      -7.5711      2.00000
      7      -5.5719      2.00000
      8      -5.5719      2.00000
      9      -0.3647      2.00000
     10      -0.3647      2.00000
     11       6.3627      0.00000
     12       6.3627      0.00000
     13       9.1474      0.00000
     14       9.1474      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -20.1963      2.00000
      2     -15.8024      2.00000
      3     -12.6449      2.00000
      4      -9.8272      2.00000
      5      -8.6699      2.00000
      6      -7.0321      2.00000
      7      -5.1107      2.00000
      8      -5.0292      2.00000
      9      -1.1337      2.00000
     10      -0.4554      2.00000
     11       6.2809      0.00000
     12       7.8162      0.00000
     13       8.9851      0.00000
     14       9.4021      0.00000

 k-point     8 :       0.2500    0.2857    0.0000
  band No.  band energies     occupation 
      1     -19.8135      2.00000
      2     -17.0285      2.00000
      3     -11.7268      2.00000
      4      -8.8210      2.00000
      5      -8.6335      2.00000
      6      -7.8448      2.00000
      7      -5.8218      2.00000
      8      -4.6068      2.00000
      9      -0.7956      2.00000
     10      -0.4275      2.00000
     11       5.9173      0.00000
     12       7.7780      0.00000
     13       7.9817      0.00000
     14       9.1365      0.00000

 k-point     9 :       0.5000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -18.6994      2.00000
      2     -18.6994      2.00000
      3     -10.3328      2.00000
      4     -10.3328      2.00000
      5      -7.1433      2.00000
      6      -7.1433      2.00000
      7      -6.0292      2.00000
      8      -6.0292      2.00000
      9      -0.4339      2.00000
     10      -0.4339      2.00000
     11       6.4739      0.00000
     12       6.4739      0.00000
     13       8.6335      0.00000
     14       8.6335      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -18.3727      2.00000
      2     -16.3051      2.00000
      3     -12.2533      2.00000
      4     -10.2123      2.00000
      5      -9.4202      2.00000
      6      -7.4141      2.00000
      7      -6.7711      2.00000
      8      -5.3733      2.00000
      9      -0.9997      2.00000
     10      -0.4197      2.00000
     11       7.0830      0.00000
     12       8.0091      0.00000
     13       9.4986      0.00000
     14       9.5991      0.00000

 k-point    11 :       0.2500    0.4286    0.0000
  band No.  band energies     occupation 
      1     -18.0456      2.00000
      2     -16.4388      2.00000
      3     -13.0863      2.00000
      4     -11.4882      2.00000
      5      -7.7615      2.00000
      6      -6.6980      2.00000
      7      -6.0320      2.00000
      8      -5.5362      2.00000
      9      -1.1064      2.00000
     10      -0.6426      2.00000
     11       6.5169      0.00000
     12       7.7321      0.00000
     13       8.5342      0.00000
     14      10.0339      0.00000

 k-point    12 :       0.5000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -17.1941      2.00000
      2     -17.1941      2.00000
      3     -12.9253      2.00000
      4     -12.9253      2.00000
      5      -6.1401      2.00000
      6      -6.1401      2.00000
      7      -5.7136      2.00000
      8      -5.7136      2.00000
      9      -1.0214      2.00000
     10      -1.0214      2.00000
     11       6.2142      0.00000
     12       6.2142      0.00000
     13       8.6220      0.00000
     14       8.6220      0.00000

 k-point    13 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1     -21.7405      2.00000
      2     -16.8083      2.00000
      3     -13.4606      2.00000
      4     -10.0459      2.00000
      5      -5.9251      2.00000
      6      -5.6814      2.00000
      7      -2.3558      2.00000
      8      -2.3548      2.00000
      9      -1.1821      2.00000
     10      -1.1758      2.00000
     11       4.9753      0.00000
     12       6.1465      0.00000
     13       7.6919      0.00000
     14       7.6937      0.00000

 k-point    14 :       0.2500    0.0000    0.3333
  band No.  band energies     occupation 
      1     -21.3412      2.00000
      2     -18.3275      2.00000
      3     -11.3346      2.00000
      4      -9.6603      2.00000
      5      -6.8786      2.00000
      6      -5.3209      2.00000
      7      -4.1574      2.00000
      8      -3.0393      2.00000
      9      -0.8256      2.00000
     10      -0.5919      2.00000
     11       5.3477      0.00000
     12       6.0463      0.00000
     13       7.5071      0.00000
     14       7.9663      0.00000

 k-point    15 :       0.5000    0.0000    0.3333
  band No.  band energies     occupation 
      1     -20.1648      2.00000
      2     -20.1648      2.00000
      3      -8.7044      2.00000
      4      -8.7042      2.00000
      5      -7.4977      2.00000
      6      -7.4976      2.00000
      7      -4.3235      2.00000
      8      -4.3234      2.00000
      9      -0.3795      2.00000
     10      -0.3724      2.00000
     11       5.9416      0.00000
     12       6.0061      0.00000
     13       7.2280      0.00000
     14       7.2794      0.00000

 k-point    16 :      -0.2500    0.0000    0.3333
  band No.  band energies     occupation 
      1     -21.3412      2.00000
      2     -18.3275      2.00000
      3     -11.3346      2.00000
      4      -9.6603      2.00000
      5      -6.8782      2.00000
      6      -5.3209      2.00000
      7      -4.1575      2.00000
      8      -3.0393      2.00000
      9      -0.8241      2.00000
     10      -0.6003      2.00000
     11       5.3378      0.00000
     12       6.0873      0.00000
     13       7.4868      0.00000
     14       8.1572      0.00000

 k-point    17 :       0.0000    0.1429    0.3333
  band No.  band energies     occupation 
      1     -21.3494      2.00000
      2     -16.5023      2.00000
      3     -13.1712      2.00000
      4      -9.6681      2.00000
      5      -7.4244      2.00000
      6      -5.5916      2.00000
      7      -4.0683      2.00000
      8      -3.1048      2.00000
      9      -1.1213      2.00000
     10      -0.8250      2.00000
     11       5.3381      0.00000
     12       7.5908      0.00000
     13       7.7190      0.00000
     14       8.4556      0.00000

 k-point    18 :       0.2500    0.1429    0.3333
  band No.  band energies     occupation 
      1     -20.9533      2.00000
      2     -17.9780      2.00000
      3     -11.1875      2.00000
      4      -9.2986      2.00000
      5      -7.0438      2.00000
      6      -6.4475      2.00000
      7      -5.4029      2.00000
      8      -3.6813      2.00000
      9      -0.6090      2.00000
     10      -0.5650      2.00000
     11       5.6405      0.00000
     12       7.1401      0.00000
     13       7.5326      0.00000
     14       9.2234      0.00000

 k-point    19 :       0.5000    0.1429    0.3333
  band No.  band energies     occupation 
      1     -19.7882      2.00000
      2     -19.7882      2.00000
      3      -8.5821      2.00000
      4      -8.5821      2.00000
      5      -7.5773      2.00000
      6      -7.5773      2.00000
      7      -5.5719      2.00000
      8      -5.5718      2.00000
      9      -0.2732      2.00000
     10      -0.2716      2.00000
     11       6.3810      0.00000
     12       6.4067      0.00000
     13       8.6004      0.00000
     14       8.6236      0.00000

 k-point    20 :      -0.2500    0.1429    0.3333
  band No.  band energies     occupation 
      1     -20.9533      2.00000
      2     -17.9780      2.00000
      3     -11.1874      2.00000
      4      -9.2985      2.00000
      5      -7.0439      2.00000
      6      -6.4472      2.00000
      7      -5.4029      2.00000
      8      -3.6813      2.00000
      9      -0.6113      2.00000
     10      -0.5699      2.00000
     11       5.6609      0.00000
     12       7.2521      0.00000
     13       7.5566      0.00000
     14       9.1298      0.00000

 k-point    21 :       0.0000    0.2857    0.3333
  band No.  band energies     occupation 
      1     -20.1960      2.00000
      2     -15.8023      2.00000
      3     -12.6446      2.00000
      4      -9.8271      2.00000
      5      -8.6818      2.00000
      6      -7.0335      2.00000
      7      -5.1140      2.00000
      8      -5.0291      2.00000
      9      -1.1375      2.00000
     10      -0.3365      2.00000
     11       6.1649      0.00000
     12       7.7612      0.00000
     13       8.3656      0.00000
     14       9.3985      0.00000

 k-point    22 :       0.2500    0.2857    0.3333
  band No.  band energies     occupation 
      1     -19.8133      2.00000
      2     -17.0284      2.00000
      3     -11.7265      2.00000
      4      -8.8245      2.00000
      5      -8.6334      2.00000
      6      -7.8541      2.00000
      7      -5.8279      2.00000
      8      -4.6067      2.00000
      9      -0.7919      2.00000
     10      -0.3328      2.00000
     11       5.9945      0.00000
     12       7.3519      0.00000
     13       8.0614      0.00000
     14       9.3197      0.00000

 k-point    23 :       0.5000    0.2857    0.3333
  band No.  band energies     occupation 
      1     -18.6992      2.00000
      2     -18.6992      2.00000
      3     -10.3326      2.00000
      4     -10.3326      2.00000
      5      -7.1532      2.00000
      6      -7.1531      2.00000
      7      -6.0296      2.00000
      8      -6.0295      2.00000
      9      -0.4005      2.00000
     10      -0.3938      2.00000
     11       6.6236      0.00000
     12       6.7223      0.00000
     13       8.4586      0.00000
     14       8.4759      0.00000

 k-point    24 :      -0.2500    0.2857    0.3333
  band No.  band energies     occupation 
      1     -19.8133      2.00000
      2     -17.0284      2.00000
      3     -11.7265      2.00000
      4      -8.8243      2.00000
      5      -8.6334      2.00000
      6      -7.8541      2.00000
      7      -5.8280      2.00000
      8      -4.6067      2.00000
      9      -0.7908      2.00000
     10      -0.3411      2.00000
     11       6.0640      0.00000
     12       7.4252      0.00000
     13       7.9951      0.00000
     14       9.4292      0.00000

 k-point    25 :       0.0000    0.4286    0.3333
  band No.  band energies     occupation 
      1     -18.3725      2.00000
      2     -16.3050      2.00000
      3     -12.2531      2.00000
      4     -10.2122      2.00000
      5      -9.4200      2.00000
      6      -7.4146      2.00000
      7      -6.7802      2.00000
      8      -5.3777      2.00000
      9      -1.0010      2.00000
     10      -0.3906      2.00000
     11       7.2955      0.00000
     12       7.9525      0.00000
     13       9.5515      0.00000
     14       9.9010      0.00000

 k-point    26 :       0.2500    0.4286    0.3333
  band No.  band energies     occupation 
      1     -18.0454      2.00000
      2     -16.4387      2.00000
      3     -13.0860      2.00000
      4     -11.4880      2.00000
      5      -7.7616      2.00000
      6      -6.7058      2.00000
      7      -6.0329      2.00000
      8      -5.5406      2.00000
      9      -1.1096      2.00000
     10      -0.6228      2.00000
     11       6.6301      0.00000
     12       7.7536      0.00000
     13       8.5035      0.00000
     14      10.1730      0.00000

 k-point    27 :       0.5000    0.4286    0.3333
  band No.  band energies     occupation 
      1     -17.1940      2.00000
      2     -17.1940      2.00000
      3     -12.9250      2.00000
      4     -12.9250      2.00000
      5      -6.1459      2.00000
      6      -6.1456      2.00000
      7      -5.7139      2.00000
      8      -5.7139      2.00000
      9      -1.0231      2.00000
     10      -1.0190      2.00000
     11       6.2515      0.00000
     12       6.2681      0.00000
     13       8.7118      0.00000
     14       8.9016      0.00000

 k-point    28 :      -0.2500    0.4286    0.3333
  band No.  band energies     occupation 
      1     -18.0454      2.00000
      2     -16.4387      2.00000
      3     -13.0860      2.00000
      4     -11.4879      2.00000
      5      -7.7616      2.00000
      6      -6.7056      2.00000
      7      -6.0328      2.00000
      8      -5.5406      2.00000
      9      -1.1100      2.00000
     10      -0.6295      2.00000
     11       6.7012      0.00000
     12       7.7660      0.00000
     13       8.6247      0.00000
     14      10.1915      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.062  13.377  -0.000  -0.005   0.000   0.000   0.014  -0.000
 13.377  17.784  -0.000  -0.006   0.000   0.000   0.019  -0.000
 -0.000  -0.000  -4.229  -0.000   0.000   8.284   0.000  -0.000
 -0.005  -0.006  -0.000  -4.221   0.000   0.000   8.268  -0.000
  0.000   0.000   0.000   0.000  -4.229  -0.000  -0.000   8.284
  0.000   0.000   8.284   0.000  -0.000 -18.356  -0.000   0.000
  0.014   0.019   0.000   8.268  -0.000  -0.000 -18.326   0.000
 -0.000  -0.000  -0.000  -0.000   8.284   0.000   0.000 -18.356
 total augmentation occupancy for first ion, spin component:           1
  7.288  -3.224   0.000  -0.083  -0.000   0.000  -0.036  -0.000
 -3.224   1.526   0.000   0.132   0.000   0.000   0.028   0.000
  0.000  -0.000   1.501   0.000  -0.000   0.137   0.000   0.000
 -0.083   0.132   0.000   1.576   0.000   0.000   0.125   0.000
 -0.000   0.000   0.000   0.000   1.501   0.000   0.000   0.137
  0.000   0.000   0.137   0.000   0.000   0.015   0.000   0.000
 -0.036   0.028   0.000   0.125   0.000   0.000   0.011   0.000
 -0.000   0.000   0.000   0.000   0.137   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0141: real time    0.0142
    FORLOC:  cpu time    0.0016: real time    0.0017
    FORNL :  cpu time    0.0077: real time    0.0077
    STRESS:  cpu time    0.0611: real time    0.0615
    FORCOR:  cpu time    0.0121: real time    0.0123
    FORHAR:  cpu time    0.0035: real time    0.0038
    MIXING:  cpu time    0.0010: real time    0.0010
    OFIELD:  cpu time    0.0001: real time    0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.46018

 E6    (eV) :    -0.3409
 E8    (eV) :    -0.1193
 % E8        : 25.93
    FORVDW:  cpu time    0.0601: real time    0.0621

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    30.14553    30.14553    30.14553
  Ewald     612.51526   612.48502 -1261.96150     0.00000    -0.00000     0.02534
  Hartree   723.37879   723.36718  -662.76228    -0.00000     0.00000     0.00591
  E(xc)     -79.35202   -79.35210   -80.36266    -0.00000     0.00000     0.00011
  Local   -1580.78941 -1580.76326  1641.21055    -0.00000     0.00000    -0.02952
  n-local   -35.06914   -35.06894   -43.42009     0.06287     0.03101    -0.00070
  augment     1.15985     1.16017     2.45908     0.00000     0.00000    -0.00002
  Kinetic   327.57199   327.57266   373.62666    -0.71473    -0.11486     0.00010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.46083    -0.46083    -0.20990     0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89998    -0.91456    -1.27460     0.00000     0.00000     0.00123
  in kB     -24.40803   -24.80338   -34.56793     0.00000     0.00000     0.03325
  external pressure =      -27.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       59.08
      direct lattice vectors                 reciprocal lattice vectors
     4.129367352  0.000000000  0.000000000     0.242167847  0.000000000  0.000000000
     0.000000000  2.384390116  0.000000000     0.000000000  0.419394458  0.000000000
     0.000000000  0.000000000  6.000000000     0.000000000  0.000000000  0.166666667

  length of vectors
     4.129367352  2.384390116  6.000000000     0.242167847  0.419394458  0.166666667


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.285E-01 -.146E-08 -.908E+02   0.243E-01 0.334E-07 0.954E+02   0.437E-02 -.407E-17 -.498E+01   0.442E-06 -.216E-13 0.241E-04
   -.285E-01 -.265E-07 -.908E+02   0.244E-01 -.334E-07 0.954E+02   0.437E-02 -.471E-17 -.498E+01   0.442E-06 0.345E-13 0.241E-04
   -.286E-04 -.363E-10 -.961E+02   0.164E-03 0.947E-09 0.101E+03   0.190E-03 -.429E-18 -.519E+01   0.360E-07 -.142E-14 0.110E-04
   -.197E-04 -.106E-07 -.961E+02   0.162E-03 -.947E-09 0.101E+03   0.190E-03 0.403E-18 -.519E+01   0.360E-07 0.315E-14 0.110E-04
   0.238E-01 -.833E-09 0.166E+03   -.245E-01 0.349E-07 -.197E+03   0.292E-03 -.159E-17 0.306E+02   0.283E-06 -.268E-13 0.585E-05
   0.238E-01 -.835E-07 0.166E+03   -.245E-01 -.349E-07 -.197E+03   0.292E-03 0.935E-18 0.306E+02   0.283E-06 0.775E-13 0.585E-05
 -----------------------------------------------------------------------------------------------
   -.956E-02 -.123E-06 -.409E+02   0.141E-14 0.669E-14 0.284E-13   0.971E-02 -.946E-17 0.409E+02   0.152E-05 0.653E-13 0.819E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.56291      0.00000      1.68468         0.000159     -0.000000     -0.365901
      1.49823      1.19220      1.68468         0.000159      0.000000     -0.365901
      3.56289      0.00000      2.81873         0.000303      0.000000     -0.130504
      1.49821      1.19220      2.81873         0.000303      0.000000     -0.130504
      2.18645      0.00000      1.17515        -0.000462     -0.000000      0.496405
      0.12176      1.19220      1.17515        -0.000462      0.000000      0.496405
 -----------------------------------------------------------------------------------
    total drift:                                0.000153     -0.000000      0.000056


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.55260039 eV

  energy  without entropy=      -41.55260039  energy(sigma->0) =      -41.55260039
  enthalpy is  TOTEN    =       -41.55256352 eV   P V=        0.00003687



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


    POTLOK:  cpu time    0.0137: real time    0.0137


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


     LOOP+:  cpu time    2.5425: real time    2.5689
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    36528. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2145. kBytes
   fftplans  :       1112. kBytes
   grid      :       2014. kBytes
   one-center:          3. kBytes
   wavefun   :       1254. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        3.146
                            User time (sec):        2.948
                          System time (sec):        0.198
                         Elapsed time (sec):        3.214
  
                   Maximum memory used (kb):       74916.
                   Average memory used (kb):           0.
  
                          Minor page faults:        16000
                          Major page faults:            0
                 Voluntary context switches:         1478
