 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.27  11:08:07
 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  0.000  0.096  0.584-   3 1.13   6 1.46   6 1.46   5 1.49
   2  0.500  0.904  0.084-   4 1.13   5 1.46   5 1.46   6 1.49
   3  0.000  0.370  0.649-   1 1.13
   4  0.500  0.630  0.149-   2 1.13
   5  0.000  0.071  0.215-   2 1.46   2 1.46   1 1.49
   6  0.500  0.929  0.715-   1 1.46   1 1.46   2 1.49
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     2.3795399666
 B/A-ratio  =     1.6809971911
 C/A-ratio  =     1.6892172086
  
  Lattice vectors:
  
 A1 = (   2.3795399666,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0195598602)


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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 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.
 The point group associated with its full space group is C_2v.


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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 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.
 The point group associated with its full space group is C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations

 
 

Automatic generation of k-mesh.
 generate k-points for:    7    4    4
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000   179.999999     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000   180.000000     0.000000     0.000000     1.000000     0.500000     0.000000     0.500000
    4    -1.000000   179.999999     0.000000     1.000000     0.000000     0.500000     0.000000     0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     36 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.142857  0.000000  0.000000      2.000000
  0.285714  0.000000  0.000000      2.000000
  0.428571  0.000000  0.000000      2.000000
  0.000000  0.250000  0.000000      2.000000
  0.142857  0.250000  0.000000      4.000000
  0.285714  0.250000  0.000000      4.000000
  0.428571  0.250000  0.000000      4.000000
  0.000000  0.500000  0.000000      1.000000
  0.142857  0.500000  0.000000      2.000000
  0.285714  0.500000  0.000000      2.000000
  0.428571  0.500000  0.000000      2.000000
  0.000000  0.000000  0.250000      2.000000
  0.142857  0.000000  0.250000      4.000000
  0.285714  0.000000  0.250000      4.000000
  0.428571  0.000000  0.250000      4.000000
  0.000000  0.250000  0.250000      4.000000
  0.142857  0.250000  0.250000      8.000000
  0.285714  0.250000  0.250000      8.000000
  0.428571  0.250000  0.250000      8.000000
  0.000000  0.500000  0.250000      2.000000
  0.142857  0.500000  0.250000      4.000000
  0.285714  0.500000  0.250000      4.000000
  0.428571  0.500000  0.250000      4.000000
  0.000000  0.000000  0.500000      1.000000
  0.142857  0.000000  0.500000      2.000000
  0.285714  0.000000  0.500000      2.000000
  0.428571  0.000000  0.500000      2.000000
  0.000000  0.250000  0.500000      2.000000
  0.142857  0.250000  0.500000      4.000000
  0.285714  0.250000  0.500000      4.000000
  0.428571  0.250000  0.500000      4.000000
  0.000000  0.500000  0.500000      1.000000
  0.142857  0.500000  0.500000      2.000000
  0.285714  0.500000  0.500000      2.000000
  0.428571  0.500000  0.500000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.060036  0.000000  0.000000      2.000000
  0.120071  0.000000  0.000000      2.000000
  0.180107  0.000000  0.000000      2.000000
  0.000000  0.062500  0.000000      2.000000
  0.060036  0.062500  0.000000      4.000000
  0.120071  0.062500  0.000000      4.000000
  0.180107  0.062500  0.000000      4.000000
  0.000000  0.125000  0.000000      1.000000
  0.060036  0.125000  0.000000      2.000000
  0.120071  0.125000  0.000000      2.000000
  0.180107  0.125000  0.000000      2.000000
  0.000000  0.000000  0.062196      2.000000
  0.060036  0.000000  0.062196      4.000000
  0.120071  0.000000  0.062196      4.000000
  0.180107  0.000000  0.062196      4.000000
  0.000000  0.062500  0.062196      4.000000
  0.060036  0.062500  0.062196      8.000000
  0.120071  0.062500  0.062196      8.000000
  0.180107  0.062500  0.062196      8.000000
  0.000000  0.125000  0.062196      2.000000
  0.060036  0.125000  0.062196      4.000000
  0.120071  0.125000  0.062196      4.000000
  0.180107  0.125000  0.062196      4.000000
  0.000000  0.000000  0.124392      1.000000
  0.060036  0.000000  0.124392      2.000000
  0.120071  0.000000  0.124392      2.000000
  0.180107  0.000000  0.124392      2.000000
  0.000000  0.062500  0.124392      2.000000
  0.060036  0.062500  0.124392      4.000000
  0.120071  0.062500  0.124392      4.000000
  0.180107  0.062500  0.124392      4.000000
  0.000000  0.125000  0.124392      1.000000
  0.060036  0.125000  0.124392      2.000000
  0.120071  0.125000  0.124392      2.000000
  0.180107  0.125000  0.124392      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     36   k-points in BZ     NKDIM =     36   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 =  38400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12549
   dimension x,y,z NGX =    24 NGY =   40 NGZ =   40
   dimension x,y,z NGXF=    48 NGYF=   80 NGZF=   80
   support grid    NGXF=    48 NGYF=   80 NGZF=   80
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.77, 16.62, 16.54 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.54, 33.25, 33.09 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.   5.49  9.22  9.27*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=  -0.129E-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.               =       6.38        43.03
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.318786  2.492144 23.663205  1.739197
  Thomas-Fermi vector in A             =   2.448731
 
 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 :       38.26
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000  4.000000000  0.000000000     0.000000000  0.250000000  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967  4.000000000  4.019559860     0.420249298  0.250000000  0.248783458


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.009
   0.06003561  0.00000000  0.00000000       0.018
   0.12007123  0.00000000  0.00000000       0.018
   0.18010684  0.00000000  0.00000000       0.018
   0.00000000  0.06250000  0.00000000       0.018
   0.06003561  0.06250000  0.00000000       0.036
   0.12007123  0.06250000  0.00000000       0.036
   0.18010684  0.06250000  0.00000000       0.036
   0.00000000  0.12500000  0.00000000       0.009
   0.06003561  0.12500000  0.00000000       0.018
   0.12007123  0.12500000  0.00000000       0.018
   0.18010684  0.12500000  0.00000000       0.018
   0.00000000  0.00000000  0.06219586       0.018
   0.06003561  0.00000000  0.06219586       0.036
   0.12007123  0.00000000  0.06219586       0.036
   0.18010684  0.00000000  0.06219586       0.036
   0.00000000  0.06250000  0.06219586       0.036
   0.06003561  0.06250000  0.06219586       0.071
   0.12007123  0.06250000  0.06219586       0.071
   0.18010684  0.06250000  0.06219586       0.071
   0.00000000  0.12500000  0.06219586       0.018
   0.06003561  0.12500000  0.06219586       0.036
   0.12007123  0.12500000  0.06219586       0.036
   0.18010684  0.12500000  0.06219586       0.036
   0.00000000  0.00000000  0.12439173       0.009
   0.06003561  0.00000000  0.12439173       0.018
   0.12007123  0.00000000  0.12439173       0.018
   0.18010684  0.00000000  0.12439173       0.018
   0.00000000  0.06250000  0.12439173       0.018
   0.06003561  0.06250000  0.12439173       0.036
   0.12007123  0.06250000  0.12439173       0.036
   0.18010684  0.06250000  0.12439173       0.036
   0.00000000  0.12500000  0.12439173       0.009
   0.06003561  0.12500000  0.12439173       0.018
   0.12007123  0.12500000  0.12439173       0.018
   0.18010684  0.12500000  0.12439173       0.018
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.009
   0.14285714  0.00000000  0.00000000       0.018
   0.28571429  0.00000000  0.00000000       0.018
   0.42857143  0.00000000  0.00000000       0.018
   0.00000000  0.25000000  0.00000000       0.018
   0.14285714  0.25000000  0.00000000       0.036
   0.28571429  0.25000000  0.00000000       0.036
   0.42857143  0.25000000  0.00000000       0.036
   0.00000000  0.50000000  0.00000000       0.009
   0.14285714  0.50000000  0.00000000       0.018
   0.28571429  0.50000000  0.00000000       0.018
   0.42857143  0.50000000  0.00000000       0.018
   0.00000000  0.00000000  0.25000000       0.018
   0.14285714  0.00000000  0.25000000       0.036
   0.28571429  0.00000000  0.25000000       0.036
   0.42857143  0.00000000  0.25000000       0.036
   0.00000000  0.25000000  0.25000000       0.036
   0.14285714  0.25000000  0.25000000       0.071
   0.28571429  0.25000000  0.25000000       0.071
   0.42857143  0.25000000  0.25000000       0.071
   0.00000000  0.50000000  0.25000000       0.018
   0.14285714  0.50000000  0.25000000       0.036
   0.28571429  0.50000000  0.25000000       0.036
   0.42857143  0.50000000  0.25000000       0.036
   0.00000000  0.00000000  0.50000000       0.009
   0.14285714  0.00000000  0.50000000       0.018
   0.28571429  0.00000000  0.50000000       0.018
   0.42857143  0.00000000  0.50000000       0.018
   0.00000000  0.25000000  0.50000000       0.018
   0.14285714  0.25000000  0.50000000       0.036
   0.28571429  0.25000000  0.50000000       0.036
   0.42857143  0.25000000  0.50000000       0.036
   0.00000000  0.50000000  0.50000000       0.009
   0.14285714  0.50000000  0.50000000       0.018
   0.28571429  0.50000000  0.50000000       0.018
   0.42857143  0.50000000  0.50000000       0.018
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.09610698  0.58353001
   0.50000000  0.90389302  0.08353001
   0.00000000  0.36978253  0.64862001
   0.50000000  0.63021747  0.14862001
   0.00000000  0.07113167  0.21475001
   0.50000000  0.92886833  0.71474999
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.38442790  2.34553380
   1.18976998  3.61557210  0.33575387
   0.00000000  1.47913011  2.60716695
   1.18976998  2.52086989  0.59738702
   0.00000000  0.28452668  0.86320051
   1.18976998  3.71547332  2.87298038
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    1991
 k-point  2 :   0.1429 0.0000 0.0000  plane waves:    1979
 k-point  3 :   0.2857 0.0000 0.0000  plane waves:    1957
 k-point  4 :   0.4286 0.0000 0.0000  plane waves:    1955
 k-point  5 :   0.0000 0.2500 0.0000  plane waves:    1970
 k-point  6 :   0.1429 0.2500 0.0000  plane waves:    1971
 k-point  7 :   0.2857 0.2500 0.0000  plane waves:    1964
 k-point  8 :   0.4286 0.2500 0.0000  plane waves:    1949
 k-point  9 :   0.0000 0.5000 0.0000  plane waves:    1982
 k-point 10 :   0.1429 0.5000 0.0000  plane waves:    1980
 k-point 11 :   0.2857 0.5000 0.0000  plane waves:    1962
 k-point 12 :   0.4286 0.5000 0.0000  plane waves:    1970
 k-point 13 :   0.0000 0.0000 0.2500  plane waves:    1975
 k-point 14 :   0.1429 0.0000 0.2500  plane waves:    1972
 k-point 15 :   0.2857 0.0000 0.2500  plane waves:    1967
 k-point 16 :   0.4286 0.0000 0.2500  plane waves:    1949
 k-point 17 :   0.0000 0.2500 0.2500  plane waves:    1966
 k-point 18 :   0.1429 0.2500 0.2500  plane waves:    1968
 k-point 19 :   0.2857 0.2500 0.2500  plane waves:    1961
 k-point 20 :   0.4286 0.2500 0.2500  plane waves:    1953
 k-point 21 :   0.0000 0.5000 0.2500  plane waves:    1980
 k-point 22 :   0.1429 0.5000 0.2500  plane waves:    1972
 k-point 23 :   0.2857 0.5000 0.2500  plane waves:    1968
 k-point 24 :   0.4286 0.5000 0.2500  plane waves:    1952
 k-point 25 :   0.0000 0.0000 0.5000  plane waves:    1982
 k-point 26 :   0.1429 0.0000 0.5000  plane waves:    1986
 k-point 27 :   0.2857 0.0000 0.5000  plane waves:    1962
 k-point 28 :   0.4286 0.0000 0.5000  plane waves:    1966
 k-point 29 :   0.0000 0.2500 0.5000  plane waves:    1982
 k-point 30 :   0.1429 0.2500 0.5000  plane waves:    1970
 k-point 31 :   0.2857 0.2500 0.5000  plane waves:    1966
 k-point 32 :   0.4286 0.2500 0.5000  plane waves:    1952
 k-point 33 :   0.0000 0.5000 0.5000  plane waves:    1956
 k-point 34 :   0.1429 0.5000 0.5000  plane waves:    1968
 k-point 35 :   0.2857 0.5000 0.5000  plane waves:    1968
 k-point 36 :   0.4286 0.5000 0.5000  plane waves:    1956

 maximum and minimum number of plane-waves per node :       260      228

 maximum number of plane-waves:      1991
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    9   IZMAX=    9
   IXMIN=   -5   IYMIN=   -9   IZMIN=   -9


 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    35161. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1822. kBytes
   fftplans  :        811. kBytes
   grid      :       1445. kBytes
   one-center:          3. kBytes
   wavefun   :       1080. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 19   NGZ = 19
  (NGX  = 48   NGY  = 80   NGZ  = 80)
  gives a total of   3971 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          866 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.526
 Maximum number of real-space cells 4x 2x 2
 Maximum number of reciprocal cells 2x 3x 3

    FEWALD:  cpu time    0.0014: real time    0.0014


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


    POTLOK:  cpu time    0.0106: real time    0.0131
    SETDIJ:  cpu time    0.0007: real time    0.0008
     EDDAV:  cpu time    0.1103: real time    0.1126
       DOS:  cpu time    0.0005: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.1222: real time    0.1271

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) : 0.1039873E+03  (-0.1382259E+04)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.54827331
  Ewald energy   TEWEN  =      -604.71794845
  -Hartree energ DENC   =      -273.97488622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.67160282
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00019745
  eigenvalues    EBANDS =        18.62234930
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       103.98727422 eV

  energy without entropy =      103.98747167  energy(sigma->0) =      103.98737295


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




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


     EDDAV:  cpu time    0.1174: real time    0.1177
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1176: real time    0.1179

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.1398954E+03  (-0.1345658E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.54827331
  Ewald energy   TEWEN  =      -604.71794845
  -Hartree energ DENC   =      -273.97488622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.67160282
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -121.27325452
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.90813215 eV

  energy without entropy =      -35.90813215  energy(sigma->0) =      -35.90813215


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




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


     EDDAV:  cpu time    0.1268: real time    0.1273
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1270: real time    0.1275

 eigenvalue-minimisations  :  1410
 total energy-change (2. order) :-0.6693543E+01  (-0.6669190E+01)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.54827331
  Ewald energy   TEWEN  =      -604.71794845
  -Hartree energ DENC   =      -273.97488622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.67160282
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -127.96679788
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.60167551 eV

  energy without entropy =      -42.60167551  energy(sigma->0) =      -42.60167551


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




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


     EDDAV:  cpu time    0.1123: real time    0.1127
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1125: real time    0.1129

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) :-0.6771872E-01  (-0.6767977E-01)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.54827331
  Ewald energy   TEWEN  =      -604.71794845
  -Hartree energ DENC   =      -273.97488622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.67160282
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -128.03451661
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.66939424 eV

  energy without entropy =      -42.66939424  energy(sigma->0) =      -42.66939424


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




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


     EDDAV:  cpu time    0.1254: real time    0.1261
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0109: real time    0.0115
    MIXING:  cpu time    0.0012: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    0.1377: real time    0.1394

 eigenvalue-minimisations  :  1398
 total energy-change (2. order) :-0.1455215E-02  (-0.1454695E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7665858 magnetization 

 Broyden mixing:
  rms(total) = 0.10285E+01    rms(broyden)= 0.10285E+01
  rms(prec ) = 0.19556E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.54827331
  Ewald energy   TEWEN  =      -604.71794845
  -Hartree energ DENC   =      -273.97488622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.67160282
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -128.03597182
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.67084945 eV

  energy without entropy =      -42.67084945  energy(sigma->0) =      -42.67084945


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




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


    POTLOK:  cpu time    0.0081: real time    0.0083
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1215: real time    0.1219
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0100: real time    0.0101
    MIXING:  cpu time    0.0008: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1419: real time    0.1429

 eigenvalue-minimisations  :  1370
 total energy-change (2. order) : 0.1498386E+01  (-0.2859424E+00)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7034455 magnetization 

 Broyden mixing:
  rms(total) = 0.54902E+00    rms(broyden)= 0.54902E+00
  rms(prec ) = 0.93293E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6519
  1.6519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.54827331
  Ewald energy   TEWEN  =      -604.71794845
  -Hartree energ DENC   =      -291.23449842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.95137356
  PAW double counting   =       987.00539414     -990.91997315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.18170042
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.17246315 eV

  energy without entropy =      -41.17246315  energy(sigma->0) =      -41.17246315


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




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


    POTLOK:  cpu time    0.0082: real time    0.0084
    SETDIJ:  cpu time    0.0013: real time    0.0014
     EDDAV:  cpu time    0.1213: real time    0.1216
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0100: real time    0.0101
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.1417: real time    0.1423

 eigenvalue-minimisations  :  1314
 total energy-change (2. order) : 0.3089584E+00  (-0.5053451E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6925654 magnetization 

 Broyden mixing:
  rms(total) = 0.23395E+00    rms(broyden)= 0.23395E+00
  rms(prec ) = 0.34607E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7747
  1.1434  2.4061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.54827331
  Ewald energy   TEWEN  =      -604.71794845
  -Hartree energ DENC   =      -300.70817122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.78359367
  PAW double counting   =      1399.50260695    -1403.66230510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.98617016
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.86350472 eV

  energy without entropy =      -40.86350472  energy(sigma->0) =      -40.86350472


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




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


    POTLOK:  cpu time    0.0082: real time    0.0085
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1057: real time    0.1059
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0100: real time    0.0100
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.1259: real time    0.1265

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) : 0.1749639E-01  (-0.8210019E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6909745 magnetization 

 Broyden mixing:
  rms(total) = 0.58299E-01    rms(broyden)= 0.58299E-01
  rms(prec ) = 0.82932E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7001
  1.0924  2.3972  1.6107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.54827331
  Ewald energy   TEWEN  =      -604.71794845
  -Hartree energ DENC   =      -304.10067583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.15258378
  PAW double counting   =      1688.55228089    -1692.82170344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.83543487
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.84600833 eV

  energy without entropy =      -40.84600833  energy(sigma->0) =      -40.84600833


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




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


    POTLOK:  cpu time    0.0080: real time    0.0082
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1198: real time    0.1202
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0100: real time    0.0100
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.1400: real time    0.1407

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.6437309E-03  (-0.9822761E-03)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6908174 magnetization 

 Broyden mixing:
  rms(total) = 0.10938E-01    rms(broyden)= 0.10938E-01
  rms(prec ) = 0.17665E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6136
  2.5136  1.0579  1.0579  1.8251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.54827331
  Ewald energy   TEWEN  =      -604.71794845
  -Hartree energ DENC   =      -303.88911506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.15668471
  PAW double counting   =      1743.47518226    -1747.73993079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.05641431
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.84665206 eV

  energy without entropy =      -40.84665206  energy(sigma->0) =      -40.84665206


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




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


    POTLOK:  cpu time    0.0081: real time    0.0084
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1176: real time    0.1180
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0099: real time    0.0100
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.1377: real time    0.1383

 eigenvalue-minimisations  :  1302
 total energy-change (2. order) :-0.2247117E-03  (-0.3586418E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6909481 magnetization 

 Broyden mixing:
  rms(total) = 0.42055E-02    rms(broyden)= 0.42055E-02
  rms(prec ) = 0.74742E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6745
  1.0659  1.0659  2.2589  2.2589  1.7230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.54827331
  Ewald energy   TEWEN  =      -604.71794845
  -Hartree energ DENC   =      -304.03347336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.16950128
  PAW double counting   =      1757.53630410    -1761.80225809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.92389184
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.84687677 eV

  energy without entropy =      -40.84687677  energy(sigma->0) =      -40.84687677


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




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


    POTLOK:  cpu time    0.0082: real time    0.0084
    SETDIJ:  cpu time    0.0012: real time    0.0013
     EDDAV:  cpu time    0.1100: real time    0.1104
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0099: real time    0.0100
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.1302: real time    0.1308

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.7012232E-04  (-0.1988191E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6910657 magnetization 

 Broyden mixing:
  rms(total) = 0.16838E-02    rms(broyden)= 0.16838E-02
  rms(prec ) = 0.35633E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6185
  2.5904  2.3304  1.6702  1.0282  1.0459  1.0459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.54827331
  Ewald energy   TEWEN  =      -604.71794845
  -Hartree energ DENC   =      -304.10539505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.17041969
  PAW double counting   =      1756.27838631    -1760.54225903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.85503994
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.84694689 eV

  energy without entropy =      -40.84694689  energy(sigma->0) =      -40.84694689


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




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


    POTLOK:  cpu time    0.0082: real time    0.0084
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1329: real time    0.1332
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0109: real time    0.0109
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.1542: real time    0.1547

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.1750714E-06  (-0.2490210E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6909315 magnetization 

 Broyden mixing:
  rms(total) = 0.83203E-03    rms(broyden)= 0.83202E-03
  rms(prec ) = 0.10813E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6625
  2.6616  2.1118  2.1118  1.7016  1.0813  1.0813  0.8878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.54827331
  Ewald energy   TEWEN  =      -604.71794845
  -Hartree energ DENC   =      -304.11616487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.17208799
  PAW double counting   =      1757.35545242    -1761.61927774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.84598600
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.84694707 eV

  energy without entropy =      -40.84694707  energy(sigma->0) =      -40.84694707


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




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


    POTLOK:  cpu time    0.0087: real time    0.0089
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1172: real time    0.1176
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0100: real time    0.0100
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.1383: real time    0.1388

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.2693205E-05  (-0.4290487E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6909411 magnetization 

 Broyden mixing:
  rms(total) = 0.31260E-03    rms(broyden)= 0.31260E-03
  rms(prec ) = 0.57154E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6248
  2.8618  2.4784  1.9919  1.5788  0.9728  1.0376  1.0386  1.0386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.54827331
  Ewald energy   TEWEN  =      -604.71794845
  -Hartree energ DENC   =      -304.11526695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.17234228
  PAW double counting   =      1756.67309175    -1760.93643534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.84762265
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.84694976 eV

  energy without entropy =      -40.84694976  energy(sigma->0) =      -40.84694976


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




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


    POTLOK:  cpu time    0.0082: real time    0.0084
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1203: real time    0.1206
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0099: real time    0.0099
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.1405: real time    0.1411

 eigenvalue-minimisations  :  1324
 total energy-change (2. order) :-0.8716665E-07  (-0.5391442E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6909567 magnetization 

 Broyden mixing:
  rms(total) = 0.81242E-04    rms(broyden)= 0.81242E-04
  rms(prec ) = 0.12048E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6731
  2.9077  2.4940  2.0349  2.0349  1.4179  0.9608  0.9608  1.1236  1.1236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.54827331
  Ewald energy   TEWEN  =      -604.71794845
  -Hartree energ DENC   =      -304.11751472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.17233519
  PAW double counting   =      1756.40172180    -1760.66501915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.84541411
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.84694985 eV

  energy without entropy =      -40.84694985  energy(sigma->0) =      -40.84694985


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




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


    POTLOK:  cpu time    0.0083: real time    0.0085
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1171: real time    0.1174
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0100: real time    0.0100
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.1373: real time    0.1378

 eigenvalue-minimisations  :  1284
 total energy-change (2. order) : 0.3064224E-07  (-0.5581348E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6909574 magnetization 

 Broyden mixing:
  rms(total) = 0.21745E-04    rms(broyden)= 0.21744E-04
  rms(prec ) = 0.36622E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6533
  2.9871  2.5295  2.4109  1.9019  1.4778  1.1051  1.1051  0.9548  1.0302  1.0302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.54827331
  Ewald energy   TEWEN  =      -604.71794845
  -Hartree energ DENC   =      -304.11823436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.17236242
  PAW double counting   =      1756.35729970    -1760.62066770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.84465101
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.84694982 eV

  energy without entropy =      -40.84694982  energy(sigma->0) =      -40.84694982


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




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


    POTLOK:  cpu time    0.0082: real time    0.0085
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.0890: real time    0.0892
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0985: real time    0.0990

 eigenvalue-minimisations  :   834
 total energy-change (2. order) : 0.5472884E-09  (-0.1465290E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6909574 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.54827331
  Ewald energy   TEWEN  =      -604.71794845
  -Hartree energ DENC   =      -304.11833989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.17237436
  PAW double counting   =      1756.35002541    -1760.61339489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -97.84455594
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.84694982 eV

  energy without entropy =      -40.84694982  energy(sigma->0) =      -40.84694982


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




 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 -52.2059       2 -52.2059       3 -32.8539       4 -32.8539       5 -65.0788
       6 -65.0788
 
 
 
 E-fermi :   4.9722     XC(G=0): -10.7377     alpha+bet :-11.2246


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.2074      2.00000
      2     -12.9851      2.00000
      3     -10.0147      2.00000
      4      -5.0508      2.00000
      5      -3.5230      2.00000
      6      -2.0927      2.00000
      7      -0.8683      2.00000
      8       1.0912      2.00000
      9       2.4449      2.00000
     10       3.3426      2.00000
     11       9.7034      0.00000
     12      10.4148      0.00000
     13      11.1867      0.00000
     14      11.9686      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.8104      2.00000
      2     -12.6790      2.00000
      3      -9.7238      2.00000
      4      -4.6922      2.00000
      5      -3.8147      2.00000
      6      -3.3185      2.00000
      7      -1.1100      2.00000
      8      -0.3900      2.00000
      9       2.4901      2.00000
     10       3.4885      2.00000
     11      10.2540      0.00000
     12      10.7248      0.00000
     13      11.5326      0.00000
     14      12.0826      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.6373      2.00000
      2     -11.9789      2.00000
      3      -9.1660      2.00000
      4      -6.4084      2.00000
      5      -3.9116      2.00000
      6      -3.5931      2.00000
      7      -2.6833      2.00000
      8      -1.5486      2.00000
      9       2.6298      2.00000
     10       3.4964      2.00000
     11       9.1248      0.00000
     12      10.8126      0.00000
     13      12.8833      0.00000
     14      13.6019      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.7716      2.00000
      2     -12.6001      2.00000
      3      -8.6683      2.00000
      4      -6.5836      2.00000
      5      -6.1401      2.00000
      6      -4.3389      2.00000
      7      -2.1928      2.00000
      8      -1.4122      2.00000
      9       2.6388      2.00000
     10       3.0159      2.00000
     11       9.1207      0.00000
     12      11.1880      0.00000
     13      12.0717      0.00000
     14      13.7394      0.00000

 k-point     5 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -18.1613      2.00000
      2     -12.9552      2.00000
      3     -10.0999      2.00000
      4      -5.8140      2.00000
      5      -3.0806      2.00000
      6      -2.0846      2.00000
      7      -0.9857      2.00000
      8       1.0959      2.00000
      9       2.8906      2.00000
     10       4.3736      2.00000
     11       9.6818      0.00000
     12      10.3568      0.00000
     13      11.1384      0.00000
     14      11.5827      0.00000

 k-point     6 :       0.1429    0.2500    0.0000
  band No.  band energies     occupation 
      1     -17.7655      2.00000
      2     -12.6514      2.00000
      3      -9.8037      2.00000
      4      -5.4148      2.00000
      5      -3.8250      2.00000
      6      -2.8710      2.00000
      7      -1.2307      2.00000
      8      -0.4043      2.00000
      9       2.8921      2.00000
     10       4.3586      2.00000
     11       9.8373      0.00000
     12      10.6687      0.00000
     13      11.7933      0.00000
     14      11.9653      0.00000

 k-point     7 :       0.2857    0.2500    0.0000
  band No.  band energies     occupation 
      1     -16.5962      2.00000
      2     -11.9613      2.00000
      3      -9.2017      2.00000
      4      -6.4026      2.00000
      5      -4.3235      2.00000
      6      -3.7068      2.00000
      7      -2.5927      2.00000
      8      -1.5256      2.00000
      9       2.7346      2.00000
     10       3.9649      2.00000
     11       9.0550      0.00000
     12      10.8320      0.00000
     13      12.8555      0.00000
     14      13.8316      0.00000

 k-point     8 :       0.4286    0.2500    0.0000
  band No.  band energies     occupation 
      1     -14.7378      2.00000
      2     -12.5815      2.00000
      3      -8.6294      2.00000
      4      -6.5479      2.00000
      5      -6.1899      2.00000
      6      -4.3831      2.00000
      7      -2.6077      2.00000
      8      -1.4125      2.00000
      9       2.4345      2.00000
     10       3.0795      2.00000
     11       9.5435      0.00000
     12      11.3108      0.00000
     13      12.7139      0.00000
     14      14.0319      0.00000

 k-point     9 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.1140      2.00000
      2     -12.9249      2.00000
      3     -10.1969      2.00000
      4      -6.2538      2.00000
      5      -3.0720      2.00000
      6      -2.0765      2.00000
      7      -1.0280      2.00000
      8       1.1007      2.00000
      9       4.0478      2.00000
     10       4.8901      2.00000
     11       9.8605      0.00000
     12      10.4809      0.00000
     13      10.8281      0.00000
     14      11.0903      0.00000

 k-point    10 :       0.1429    0.5000    0.0000
  band No.  band energies     occupation 
      1     -17.7194      2.00000
      2     -12.6235      2.00000
      3      -9.8941      2.00000
      4      -5.8389      2.00000
      5      -3.7998      2.00000
      6      -2.8462      2.00000
      7      -1.3030      2.00000
      8      -0.4114      2.00000
      9       3.7994      2.00000
     10       4.8367      2.00000
     11       9.5441      0.00000
     12      10.9398      0.00000
     13      11.7200      0.00000
     14      11.9411      0.00000

 k-point    11 :       0.2857    0.5000    0.0000
  band No.  band energies     occupation 
      1     -16.5541      2.00000
      2     -11.9437      2.00000
      3      -9.2443      2.00000
      4      -6.3986      2.00000
      5      -4.6473      2.00000
      6      -3.7304      2.00000
      7      -2.5935      2.00000
      8      -1.6134      2.00000
      9       2.9834      2.00000
     10       4.2891      2.00000
     11       8.8513      0.00000
     12      11.5226      0.00000
     13      12.8312      0.00000
     14      14.3872      0.00000

 k-point    12 :       0.4286    0.5000    0.0000
  band No.  band energies     occupation 
      1     -14.7035      2.00000
      2     -12.5628      2.00000
      3      -8.5903      2.00000
      4      -6.4972      2.00000
      5      -6.2582      2.00000
      6      -4.4306      2.00000
      7      -2.9130      2.00000
      8      -1.4927      2.00000
      9       2.2559      2.00000
     10       3.1039      2.00000
     11       9.7154      0.00000
     12      11.4482      0.00000
     13      14.2294      0.00000
     14      14.2790      0.00000

 k-point    13 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -17.7853      2.00000
      2     -14.6110      2.00000
      3      -8.1060      2.00000
      4      -4.3775      2.00000
      5      -4.1308      2.00000
      6      -1.7397      2.00000
      7      -1.0894      2.00000
      8       0.4535      2.00000
      9       1.8841      2.00000
     10       2.5517      2.00000
     11      10.0647      0.00000
     12      10.1517      0.00000
     13      12.1674      0.00000
     14      12.2121      0.00000

 k-point    14 :       0.1429    0.0000    0.2500
  band No.  band energies     occupation 
      1     -17.3916      2.00000
      2     -14.2579      2.00000
      3      -7.9293      2.00000
      4      -4.0530      2.00000
      5      -4.0200      2.00000
      6      -3.3783      2.00000
      7      -1.4025      2.00000
      8      -0.8439      2.00000
      9       2.1379      2.00000
     10       2.7433      2.00000
     11      10.1342      0.00000
     12      11.7041      0.00000
     13      11.9611      0.00000
     14      12.6269      0.00000

 k-point    15 :       0.2857    0.0000    0.2500
  band No.  band energies     occupation 
      1     -16.2321      2.00000
      2     -13.2914      2.00000
      3      -8.2753      2.00000
      4      -5.4056      2.00000
      5      -5.2131      2.00000
      6      -2.9904      2.00000
      7      -2.6002      2.00000
      8      -1.3220      2.00000
      9       2.5019      2.00000
     10       2.9100      2.00000
     11       9.1495      0.00000
     12      11.7231      0.00000
     13      12.3433      0.00000
     14      12.7214      0.00000

 k-point    16 :       0.4286    0.0000    0.2500
  band No.  band energies     occupation 
      1     -14.4191      2.00000
      2     -12.7008      2.00000
      3      -9.5954      2.00000
      4      -7.9378      2.00000
      5      -4.6849      2.00000
      6      -3.2972      2.00000
      7      -1.7584      2.00000
      8      -1.2933      2.00000
      9       2.4991      2.00000
     10       2.6296      2.00000
     11       9.3225      0.00000
     12      11.2556      0.00000
     13      11.7258      0.00000
     14      12.4410      0.00000

 k-point    17 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -17.7406      2.00000
      2     -14.5779      2.00000
      3      -8.3026      2.00000
      4      -5.0050      2.00000
      5      -4.1879      2.00000
      6      -1.7320      2.00000
      7      -0.8074      2.00000
      8       0.4589      2.00000
      9       2.4090      2.00000
     10       3.6990      2.00000
     11       9.8211      0.00000
     12      10.3370      0.00000
     13      11.8108      0.00000
     14      12.1136      0.00000

 k-point    18 :       0.1429    0.2500    0.2500
  band No.  band energies     occupation 
      1     -17.3481      2.00000
      2     -14.2264      2.00000
      3      -8.0994      2.00000
      4      -4.6878      2.00000
      5      -4.0316      2.00000
      6      -3.3686      2.00000
      7      -1.3448      2.00000
      8      -0.6743      2.00000
      9       2.5919      2.00000
     10       3.7370      2.00000
     11      10.1950      0.00000
     12      11.1493      0.00000
     13      12.1712      0.00000
     14      12.3538      0.00000

 k-point    19 :       0.2857    0.2500    0.2500
  band No.  band energies     occupation 
      1     -16.1925      2.00000
      2     -13.2656      2.00000
      3      -8.3038      2.00000
      4      -5.5502      2.00000
      5      -5.1772      2.00000
      6      -3.4637      2.00000
      7      -2.6620      2.00000
      8      -1.2323      2.00000
      9       2.6817      2.00000
     10       3.4481      2.00000
     11       9.4283      0.00000
     12      11.6389      0.00000
     13      12.2514      0.00000
     14      13.0676      0.00000

 k-point    20 :       0.4286    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.3876      2.00000
      2     -12.6839      2.00000
      3      -9.5508      2.00000
      4      -7.9013      2.00000
      5      -4.8074      2.00000
      6      -3.3639      2.00000
      7      -2.0704      2.00000
      8      -1.3576      2.00000
      9       2.2927      2.00000
     10       2.6253      2.00000
     11       9.8955      0.00000
     12      11.6622      0.00000
     13      12.2936      0.00000
     14      13.2869      0.00000

 k-point    21 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.6947      2.00000
      2     -14.5443      2.00000
      3      -8.5118      2.00000
      4      -5.2832      2.00000
      5      -4.4676      2.00000
      6      -1.7244      2.00000
      7      -0.6850      2.00000
      8       0.4644      2.00000
      9       3.4941      2.00000
     10       4.5322      2.00000
     11      10.0546      0.00000
     12      10.3535      0.00000
     13      11.0215      0.00000
     14      12.0602      0.00000

 k-point    22 :       0.1429    0.5000    0.2500
  band No.  band energies     occupation 
      1     -17.3034      2.00000
      2     -14.1944      2.00000
      3      -8.2819      2.00000
      4      -4.9559      2.00000
      5      -4.2883      2.00000
      6      -3.3529      2.00000
      7      -1.3687      2.00000
      8      -0.5589      2.00000
      9       3.4624      2.00000
     10       4.4312      2.00000
     11      10.4538      0.00000
     12      11.0289      0.00000
     13      11.6117      0.00000
     14      12.3259      0.00000

 k-point    23 :       0.2857    0.5000    0.2500
  band No.  band energies     occupation 
      1     -16.1520      2.00000
      2     -13.2397      2.00000
      3      -8.3406      2.00000
      4      -5.6655      2.00000
      5      -5.1803      2.00000
      6      -3.7259      2.00000
      7      -2.8171      2.00000
      8      -1.2223      2.00000
      9       2.9805      2.00000
     10       3.7858      2.00000
     11       9.8077      0.00000
     12      11.8193      0.00000
     13      12.0876      0.00000
     14      14.4438      0.00000

 k-point    24 :       0.4286    0.5000    0.2500
  band No.  band energies     occupation 
      1     -14.3554      2.00000
      2     -12.6668      2.00000
      3      -9.5050      2.00000
      4      -7.8628      2.00000
      5      -4.9396      2.00000
      6      -3.4372      2.00000
      7      -2.2892      2.00000
      8      -1.4715      2.00000
      9       2.1190      2.00000
     10       2.5778      2.00000
     11      10.4317      0.00000
     12      11.9011      0.00000
     13      12.8305      0.00000
     14      13.7103      0.00000

 k-point    25 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -16.5443      2.00000
      2     -16.5443      2.00000
      3      -5.7583      2.00000
      4      -5.7583      2.00000
      5      -2.3957      2.00000
      6      -2.3957      2.00000
      7      -0.7713      2.00000
      8      -0.7713      2.00000
      9       1.4086      2.00000
     10       1.4086      2.00000
     11      10.6764      0.00000
     12      10.6764      0.00000
     13      12.5868      0.00000
     14      12.5868      0.00000

 k-point    26 :       0.1429    0.0000    0.5000
  band No.  band energies     occupation 
      1     -16.1626      2.00000
      2     -16.1626      2.00000
      3      -5.6906      2.00000
      4      -5.6906      2.00000
      5      -2.6299      2.00000
      6      -2.6299      2.00000
      7      -1.8903      2.00000
      8      -1.8903      2.00000
      9       1.7011      2.00000
     10       1.7011      2.00000
     11      11.3746      0.00000
     12      11.3746      0.00000
     13      12.6440      0.00000
     14      12.6440      0.00000

 k-point    27 :       0.2857    0.0000    0.5000
  band No.  band energies     occupation 
      1     -15.0549      2.00000
      2     -15.0548      2.00000
      3      -6.9094      2.00000
      4      -6.9094      2.00000
      5      -3.7295      2.00000
      6      -3.7295      2.00000
      7      -1.5568      2.00000
      8      -1.5568      2.00000
      9       2.1973      2.00000
     10       2.1973      2.00000
     11      10.0790      0.00000
     12      10.0790      0.00000
     13      12.9564      0.00000
     14      12.9564      0.00000

 k-point    28 :       0.4286    0.0000    0.5000
  band No.  band energies     occupation 
      1     -13.4965      2.00000
      2     -13.4965      2.00000
      3      -9.4357      2.00000
      4      -9.4357      2.00000
      5      -3.2081      2.00000
      6      -3.2081      2.00000
      7      -1.1791      2.00000
      8      -1.1791      2.00000
      9       2.4015      2.00000
     10       2.4015      2.00000
     11       9.8107      0.00000
     12       9.8107      0.00000
     13      11.6069      0.00000
     14      11.6069      0.00000

 k-point    29 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -16.5038      2.00000
      2     -16.5038      2.00000
      3      -6.1367      2.00000
      4      -6.1367      2.00000
      5      -2.5473      2.00000
      6      -2.5473      2.00000
      7      -0.7645      2.00000
      8      -0.7645      2.00000
      9       2.5285      2.00000
     10       2.5285      2.00000
     11      10.6361      0.00000
     12      10.6361      0.00000
     13      12.2360      0.00000
     14      12.2360      0.00000

 k-point    30 :       0.1429    0.2500    0.5000
  band No.  band energies     occupation 
      1     -16.1234      2.00000
      2     -16.1234      2.00000
      3      -5.9916      2.00000
      4      -5.9916      2.00000
      5      -2.8338      2.00000
      6      -2.8338      2.00000
      7      -1.8615      2.00000
      8      -1.8615      2.00000
      9       2.6525      2.00000
     10       2.6525      2.00000
     11      11.3829      0.00000
     12      11.3829      0.00000
     13      12.6078      0.00000
     14      12.6078      0.00000

 k-point    31 :       0.2857    0.2500    0.5000
  band No.  band energies     occupation 
      1     -15.0201      2.00000
      2     -15.0201      2.00000
      3      -6.9211      2.00000
      4      -6.9211      2.00000
      5      -4.0211      2.00000
      6      -4.0211      2.00000
      7      -1.6399      2.00000
      8      -1.6399      2.00000
      9       2.6475      2.00000
     10       2.6475      2.00000
     11      10.5609      0.00000
     12      10.5609      0.00000
     13      12.9232      0.00000
     14      12.9232      0.00000

 k-point    32 :       0.4286    0.2500    0.5000
  band No.  band energies     occupation 
      1     -13.4722      2.00000
      2     -13.4722      2.00000
      3      -9.3933      2.00000
      4      -9.3933      2.00000
      5      -3.3779      2.00000
      6      -3.3779      2.00000
      7      -1.3230      2.00000
      8      -1.3230      2.00000
      9       2.2738      2.00000
     10       2.2738      2.00000
     11      10.2863      0.00000
     12      10.2863      0.00000
     13      12.2707      0.00000
     14      12.2707      0.00000

 k-point    33 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -16.4623      2.00000
      2     -16.4623      2.00000
      3      -6.4804      2.00000
      4      -6.4804      2.00000
      5      -2.6309      2.00000
      6      -2.6309      2.00000
      7      -0.7578      2.00000
      8      -0.7577      2.00000
      9       3.6930      2.00000
     10       3.6930      2.00000
     11      10.5480      0.00000
     12      10.5480      0.00000
     13      11.7366      0.00000
     14      11.7366      0.00000

 k-point    34 :       0.1429    0.5000    0.5000
  band No.  band energies     occupation 
      1     -16.0833      2.00000
      2     -16.0833      2.00000
      3      -6.2793      2.00000
      4      -6.2793      2.00000
      5      -2.9555      2.00000
      6      -2.9555      2.00000
      7      -1.8425      2.00000
      8      -1.8425      2.00000
      9       3.5863      2.00000
     10       3.5863      2.00000
     11      11.5875      0.00000
     12      11.5875      0.00000
     13      12.4988      0.00000
     14      12.4988      0.00000

 k-point    35 :       0.2857    0.5000    0.5000
  band No.  band energies     occupation 
      1     -14.9846      2.00000
      2     -14.9846      2.00000
      3      -6.9375      2.00000
      4      -6.9375      2.00000
      5      -4.2836      2.00000
      6      -4.2836      2.00000
      7      -1.6899      2.00000
      8      -1.6899      2.00000
      9       2.9979      2.00000
     10       2.9979      2.00000
     11      11.5239      0.00000
     12      11.5239      0.00000
     13      12.8732      0.00000
     14      12.8732      0.00000

 k-point    36 :       0.4286    0.5000    0.5000
  band No.  band energies     occupation 
      1     -13.4475      2.00000
      2     -13.4475      2.00000
      3      -9.3493      2.00000
      4      -9.3493      2.00000
      5      -3.5529      2.00000
      6      -3.5529      2.00000
      7      -1.4438      2.00000
      8      -1.4438      2.00000
      9       2.1434      2.00000
     10       2.1434      2.00000
     11      10.6415      0.00000
     12      10.6415      0.00000
     13      13.4867      0.00000
     14      13.4867      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
  9.839  13.075  -0.007  -0.002   0.000   0.020   0.006  -0.000
 13.075  17.376  -0.009  -0.003   0.000   0.026   0.008  -0.000
 -0.007  -0.009  -4.025   0.003   0.000   7.886  -0.006  -0.000
 -0.002  -0.003   0.003  -4.034  -0.000  -0.006   7.904   0.000
  0.000   0.000   0.000  -0.000  -4.035  -0.000   0.000   7.906
  0.020   0.026   7.886  -0.006  -0.000 -17.569   0.011   0.000
  0.006   0.008  -0.006   7.904   0.000   0.011 -17.606  -0.000
 -0.000  -0.000  -0.000   0.000   7.906   0.000  -0.000 -17.608
 total augmentation occupancy for first ion, spin component:           1
  7.236  -3.197  -0.116   0.007   0.000  -0.040  -0.005   0.000
 -3.197   1.516   0.165   0.026   0.000   0.030   0.005   0.000
 -0.116   0.165   1.621   0.036   0.000   0.126  -0.004   0.000
  0.007   0.026   0.036   1.445   0.000  -0.004   0.132   0.000
  0.000   0.000   0.000   0.000   1.489   0.000   0.000   0.138
 -0.040   0.030   0.126  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.132   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.138   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0100: real time    0.0101
    FORLOC:  cpu time    0.0013: real time    0.0013
    FORNL :  cpu time    0.0074: real time    0.0076
    STRESS:  cpu time    0.0592: real time    0.0597
    FORCOR:  cpu time    0.0091: real time    0.0092
    FORHAR:  cpu time    0.0029: real time    0.0030
    MIXING:  cpu time    0.0012: real time    0.0013
    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)   -0.65322

 E6    (eV) :    -0.4907
 E8    (eV) :    -0.1625
 % E8        : 24.88
    FORVDW:  cpu time    0.0792: real time    0.0815

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    46.54827    46.54827    46.54827
  Ewald      44.13846  -665.09501    16.23791    -0.00000     0.00000    -0.00000
  Hartree   241.58276  -172.56854   235.10413    -0.00000     0.00000     0.00000
  E(xc)     -79.67929   -80.35839   -79.70073    -0.00000    -0.00000     0.00000
  Local    -546.13130   541.62252  -517.15452     0.00000    -0.00000     0.00000
  n-local   -35.82801   -43.68068   -36.26011    -0.16958    -0.02954     0.22387
  augment     1.21551     2.43157     1.36438    -0.00000     0.00000     0.00000
  Kinetic   328.09035   371.18677   333.85645     2.22604     0.10652    -1.59002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.65167    -0.68159    -0.65951     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.71492    -0.59508    -0.66373     0.00000     0.00000     0.00000
  in kB     -29.93906   -24.92028   -27.79527     0.00000     0.00000     0.00000
  external pressure =      -27.55 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       38.26
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000  4.000000000  0.000000000     0.000000000  0.250000000  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967  4.000000000  4.019559860     0.420249298  0.250000000  0.248783458


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.305E-08 -.891E+02 -.736E+01   -.667E-07 0.956E+02 0.933E+01   -.154E-16 -.618E+01 -.186E+01   -.183E-12 0.245E-04 0.766E-05
   0.530E-07 0.891E+02 -.736E+01   0.667E-07 -.956E+02 0.933E+01   0.125E-16 0.618E+01 -.186E+01   0.276E-12 -.245E-04 0.767E-05
   0.852E-10 -.527E+02 -.898E+01   -.196E-08 0.575E+02 0.101E+02   -.754E-18 -.536E+01 -.129E+01   -.171E-13 -.176E-04 -.363E-05
   0.217E-07 0.527E+02 -.898E+01   0.196E-08 -.575E+02 0.101E+02   -.543E-18 0.536E+01 -.129E+01   0.282E-13 0.176E-04 -.363E-05
   0.167E-08 -.101E+03 0.120E+02   -.705E-07 0.124E+03 -.194E+02   0.282E-17 -.233E+02 0.749E+01   -.243E-12 -.594E-04 0.291E-04
   0.166E-06 0.101E+03 0.120E+02   0.705E-07 -.124E+03 -.194E+02   -.186E-17 0.233E+02 0.749E+01   0.387E-12 0.594E-04 0.291E-04
 -----------------------------------------------------------------------------------------------
   0.246E-06 0.473E-05 -.868E+01   0.396E-14 -.142E-13 0.355E-14   -.324E-17 0.355E-14 0.868E+01   0.248E-12 -.424E-11 0.662E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.38443      2.34553        -0.000000      0.396110      0.104711
      1.18977      3.61557      0.33575        -0.000000     -0.396110      0.104711
      0.00000      1.47913      2.60717         0.000000     -0.513815     -0.158867
      1.18977      2.52087      0.59739         0.000000      0.513815     -0.158867
      0.00000      0.28453      0.86320         0.000000     -0.114859      0.054156
      1.18977      3.71547      2.87298         0.000000      0.114859      0.054156
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000141


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.50017311 eV

  energy  without entropy=      -41.50017311  energy(sigma->0) =      -41.50017311
  enthalpy is  TOTEN    =       -41.50014923 eV   P V=        0.00002388



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


    POTLOK:  cpu time    0.0100: real time    0.0100


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


     LOOP+:  cpu time    2.2909: real time    2.3164
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    35161. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1822. kBytes
   fftplans  :        811. kBytes
   grid      :       1445. kBytes
   one-center:          3. kBytes
   wavefun   :       1080. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        2.811
                            User time (sec):        2.635
                          System time (sec):        0.176
                         Elapsed time (sec):        2.879
  
                   Maximum memory used (kb):       77904.
                   Average memory used (kb):           0.
  
                          Minor page faults:        15468
                          Major page faults:            0
                 Voluntary context switches:         1540
