 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  19:00:33
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    2 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.863  0.000  0.140-   3 1.13   5 1.47   6 1.47   6 1.47
   2  0.363  0.500  0.140-   4 1.13   6 1.47   5 1.47   5 1.47
   3  0.863  0.000  0.235-   1 1.13
   4  0.363  0.500  0.235-   2 1.13
   5  0.529  0.000  0.098-   1 1.47   2 1.47   2 1.47
   6  0.029  0.500  0.098-   2 1.47   1 1.47   1 1.47
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     2.3843901157
 B/A-ratio  =     1.7318337819
 C/A-ratio  =     5.0327334948
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -2.3843901157,   0.0000000000)
 A2 = (  -4.1293673515,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -12.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered orthorhombic cell.
 ALAT       =     2.3843901157
 B/A-ratio  =     1.7318337879
 C/A-ratio  =     5.0327334948
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -12.0000000000)
 
   2 primitive cells build up your supercell.
 

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


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


The static configuration has the point symmetry C_1h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered orthorhombic cell.
 ALAT       =     2.3843901157
 B/A-ratio  =     1.7318337879
 C/A-ratio  =     5.0327334948
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -12.0000000000)
 
   2 primitive cells build up your supercell.
 

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


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


The dynamic configuration has the point symmetry C_1h.


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

 
 

Automatic generation of k-mesh.
 generate k-points for:    4    7    2
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     24 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.142857  0.000000      2.000000
  0.250000  0.142857  0.000000      4.000000
  0.500000  0.142857  0.000000      2.000000
  0.000000  0.285714  0.000000      2.000000
  0.250000  0.285714  0.000000      4.000000
  0.500000  0.285714  0.000000      2.000000
  0.000000  0.428571  0.000000      2.000000
  0.250000  0.428571  0.000000      4.000000
  0.500000  0.428571  0.000000      2.000000
  0.000000  0.000000  0.500000      1.000000
  0.250000  0.000000  0.500000      2.000000
  0.500000  0.000000  0.500000      1.000000
  0.000000  0.142857  0.500000      2.000000
  0.250000  0.142857  0.500000      4.000000
  0.500000  0.142857  0.500000      2.000000
  0.000000  0.285714  0.500000      2.000000
  0.250000  0.285714  0.500000      4.000000
  0.500000  0.285714  0.500000      2.000000
  0.000000  0.428571  0.500000      2.000000
  0.250000  0.428571  0.500000      4.000000
  0.500000  0.428571  0.500000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.060542  0.000000  0.000000      2.000000
  0.121084  0.000000  0.000000      1.000000
  0.000000  0.059913  0.000000      2.000000
  0.060542  0.059913  0.000000      4.000000
  0.121084  0.059913  0.000000      2.000000
  0.000000  0.119827  0.000000      2.000000
  0.060542  0.119827  0.000000      4.000000
  0.121084  0.119827  0.000000      2.000000
  0.000000  0.179740  0.000000      2.000000
  0.060542  0.179740  0.000000      4.000000
  0.121084  0.179740  0.000000      2.000000
  0.000000  0.000000  0.041667      1.000000
  0.060542  0.000000  0.041667      2.000000
  0.121084  0.000000  0.041667      1.000000
  0.000000  0.059913  0.041667      2.000000
  0.060542  0.059913  0.041667      4.000000
  0.121084  0.059913  0.041667      2.000000
  0.000000  0.119827  0.041667      2.000000
  0.060542  0.119827  0.041667      4.000000
  0.121084  0.119827  0.041667      2.000000
  0.000000  0.179740  0.041667      2.000000
  0.060542  0.179740  0.041667      4.000000
  0.121084  0.179740  0.041667      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     24   k-points in BZ     NKDIM =     24   number of bands    NBANDS=     14
   number of dos      NEDOS =    301   number of ions     NIONS =      6
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 107520
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11397
   dimension x,y,z NGX =    40 NGY =   24 NGZ =  112
   dimension x,y,z NGXF=    80 NGYF=   48 NGZF=  224
   support grid    NGXF=    80 NGYF=   48 NGZF=  224
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.10, 16.73, 15.52 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.21, 33.47, 31.03 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

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

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.   9.52  5.50 27.67*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-07   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-06   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

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

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      19.69       132.89
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.905602  1.711340 11.158347  0.820115
  Thomas-Fermi vector in A             =   2.029190
 
 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 :      118.15
      direct lattice vectors                 reciprocal lattice vectors
     4.129367352  0.000000000  0.000000000     0.242167847  0.000000000  0.000000000
     0.000000000  2.384390116  0.000000000     0.000000000  0.419394458  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
     4.129367352  2.384390116 12.000000000     0.242167847  0.419394458  0.083333333


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.018
   0.06054196  0.00000000  0.00000000       0.036
   0.12108392  0.00000000  0.00000000       0.018
   0.00000000  0.05991349  0.00000000       0.036
   0.06054196  0.05991349  0.00000000       0.071
   0.12108392  0.05991349  0.00000000       0.036
   0.00000000  0.11982699  0.00000000       0.036
   0.06054196  0.11982699  0.00000000       0.071
   0.12108392  0.11982699  0.00000000       0.036
   0.00000000  0.17974048  0.00000000       0.036
   0.06054196  0.17974048  0.00000000       0.071
   0.12108392  0.17974048  0.00000000       0.036
   0.00000000  0.00000000  0.04166667       0.018
   0.06054196  0.00000000  0.04166667       0.036
   0.12108392  0.00000000  0.04166667       0.018
   0.00000000  0.05991349  0.04166667       0.036
   0.06054196  0.05991349  0.04166667       0.071
   0.12108392  0.05991349  0.04166667       0.036
   0.00000000  0.11982699  0.04166667       0.036
   0.06054196  0.11982699  0.04166667       0.071
   0.12108392  0.11982699  0.04166667       0.036
   0.00000000  0.17974048  0.04166667       0.036
   0.06054196  0.17974048  0.04166667       0.071
   0.12108392  0.17974048  0.04166667       0.036
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.018
   0.25000000  0.00000000  0.00000000       0.036
   0.50000000  0.00000000  0.00000000       0.018
   0.00000000  0.14285714  0.00000000       0.036
   0.25000000  0.14285714  0.00000000       0.071
   0.50000000  0.14285714  0.00000000       0.036
   0.00000000  0.28571429  0.00000000       0.036
   0.25000000  0.28571429  0.00000000       0.071
   0.50000000  0.28571429  0.00000000       0.036
   0.00000000  0.42857143  0.00000000       0.036
   0.25000000  0.42857143  0.00000000       0.071
   0.50000000  0.42857143  0.00000000       0.036
   0.00000000  0.00000000  0.50000000       0.018
   0.25000000  0.00000000  0.50000000       0.036
   0.50000000  0.00000000  0.50000000       0.018
   0.00000000  0.14285714  0.50000000       0.036
   0.25000000  0.14285714  0.50000000       0.071
   0.50000000  0.14285714  0.50000000       0.036
   0.00000000  0.28571429  0.50000000       0.036
   0.25000000  0.28571429  0.50000000       0.071
   0.50000000  0.28571429  0.50000000       0.036
   0.00000000  0.42857143  0.50000000       0.036
   0.25000000  0.42857143  0.50000000       0.071
   0.50000000  0.42857143  0.50000000       0.036
 
 position of ions in fractional coordinates (direct lattice) 
   0.86282268  0.00000000  0.14039037
   0.36282268  0.50000000  0.14039037
   0.86281849  0.00000000  0.23489420
   0.36281846  0.50000000  0.23489420
   0.52948679  0.00000000  0.09792878
   0.02948679  0.50000000  0.09792878
 
 position of ions in cartesian coordinates  (Angst):
   3.56291180  0.00000000  1.68468448
   1.49822813  1.19219506  1.68468448
   3.56289452  0.00000000  2.81873046
   1.49821072  1.19219506  2.81873046
   2.18644548  0.00000000  1.17514541
   0.12176181  1.19219506  1.17514541
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    6107
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:    6103
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:    6092
 k-point  4 :   0.0000 0.1429 0.0000  plane waves:    6071
 k-point  5 :   0.2500 0.1429 0.0000  plane waves:    6104
 k-point  6 :   0.5000 0.1429 0.0000  plane waves:    6092
 k-point  7 :   0.0000 0.2857 0.0000  plane waves:    6075
 k-point  8 :   0.2500 0.2857 0.0000  plane waves:    6077
 k-point  9 :   0.5000 0.2857 0.0000  plane waves:    6058
 k-point 10 :   0.0000 0.4286 0.0000  plane waves:    6083
 k-point 11 :   0.2500 0.4286 0.0000  plane waves:    6028
 k-point 12 :   0.5000 0.4286 0.0000  plane waves:    6012
 k-point 13 :   0.0000 0.0000 0.5000  plane waves:    6076
 k-point 14 :   0.2500 0.0000 0.5000  plane waves:    6106
 k-point 15 :   0.5000 0.0000 0.5000  plane waves:    6088
 k-point 16 :   0.0000 0.1429 0.5000  plane waves:    6102
 k-point 17 :   0.2500 0.1429 0.5000  plane waves:    6090
 k-point 18 :   0.5000 0.1429 0.5000  plane waves:    6088
 k-point 19 :   0.0000 0.2857 0.5000  plane waves:    6064
 k-point 20 :   0.2500 0.2857 0.5000  plane waves:    6076
 k-point 21 :   0.5000 0.2857 0.5000  plane waves:    6076
 k-point 22 :   0.0000 0.4286 0.5000  plane waves:    6066
 k-point 23 :   0.2500 0.4286 0.5000  plane waves:    6048
 k-point 24 :   0.5000 0.4286 0.5000  plane waves:    6004

 maximum and minimum number of plane-waves per node :       780      736

 maximum number of plane-waves:      6107
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    5   IZMAX=   27
   IXMIN=  -10   IYMIN=   -5   IZMIN=  -28


 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    41979. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3650. kBytes
   fftplans  :       2216. kBytes
   grid      :       4003. kBytes
   one-center:          3. kBytes
   wavefun   :       2107. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 11   NGZ = 55
  (NGX  = 80   NGY  = 48   NGZ  =224)
  gives a total of  11495 points

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


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


 Maximum index for augmentation-charges          744 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.361
 Maximum number of real-space cells 3x 5x 1
 Maximum number of reciprocal cells 2x 2x 6

    FEWALD:  cpu time    0.0014: real time    0.0014


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


    POTLOK:  cpu time    0.0257: real time    0.0284
    SETDIJ:  cpu time    0.0006: real time    0.0007
     EDDAV:  cpu time    0.1509: real time    0.1539
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.1778: real time    0.1837

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.1874830E+03  (-0.1085290E+04)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.07276724
  Ewald energy   TEWEN  =      1727.83382793
  -Hartree energ DENC   =     -2420.85525174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36777790
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00020150
  eigenvalues    EBANDS =       -51.77403303
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       187.48296771 eV

  energy without entropy =      187.48316920  energy(sigma->0) =      187.48306846


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




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


     EDDAV:  cpu time    0.1846: real time    0.1851
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1848: real time    0.1853

 eigenvalue-minimisations  :   974
 total energy-change (2. order) :-0.2090398E+03  (-0.1953457E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.07276724
  Ewald energy   TEWEN  =      1727.83382793
  -Hartree energ DENC   =     -2420.85525174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36777790
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.81405891
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.55685667 eV

  energy without entropy =      -21.55685667  energy(sigma->0) =      -21.55685667


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




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


     EDDAV:  cpu time    0.1686: real time    0.1692
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1688: real time    0.1694

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.2113387E+02  (-0.2107658E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.07276724
  Ewald energy   TEWEN  =      1727.83382793
  -Hartree energ DENC   =     -2420.85525174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36777790
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -281.94793186
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.69072963 eV

  energy without entropy =      -42.69072963  energy(sigma->0) =      -42.69072963


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




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


     EDDAV:  cpu time    0.1771: real time    0.1777
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1773: real time    0.1779

 eigenvalue-minimisations  :   956
 total energy-change (2. order) :-0.3514614E+00  (-0.3507698E+00)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.07276724
  Ewald energy   TEWEN  =      1727.83382793
  -Hartree energ DENC   =     -2420.85525174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36777790
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -282.29939329
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.04219106 eV

  energy without entropy =      -43.04219106  energy(sigma->0) =      -43.04219106


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




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


     EDDAV:  cpu time    0.1790: real time    0.1797
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0256: real time    0.0259
    MIXING:  cpu time    0.0019: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.2067: real time    0.2081

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.8164176E-02  (-0.8152972E-02)
 number of electron      20.0000003 magnetization 
 augmentation part        0.7583044 magnetization 

 Broyden mixing:
  rms(total) = 0.10296E+01    rms(broyden)= 0.10296E+01
  rms(prec ) = 0.11943E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.07276724
  Ewald energy   TEWEN  =      1727.83382793
  -Hartree energ DENC   =     -2420.85525174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36777790
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -282.30755746
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.05035523 eV

  energy without entropy =      -43.05035523  energy(sigma->0) =      -43.05035523


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




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


    POTLOK:  cpu time    0.0218: real time    0.0221
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1952: real time    0.1956
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0247: real time    0.0248
    MIXING:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.2450: real time    0.2460

 eigenvalue-minimisations  :  1044
 total energy-change (2. order) : 0.1641559E+01  (-0.3391972E+00)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6865907 magnetization 

 Broyden mixing:
  rms(total) = 0.54879E+00    rms(broyden)= 0.54879E+00
  rms(prec ) = 0.61320E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6297
  1.6297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.07276724
  Ewald energy   TEWEN  =      1727.83382793
  -Hartree energ DENC   =     -2443.03410596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.63035910
  PAW double counting   =       989.80082766     -993.70742017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -259.38166833
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.40879626 eV

  energy without entropy =      -41.40879626  energy(sigma->0) =      -41.40879626


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




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


    POTLOK:  cpu time    0.0214: real time    0.0216
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1831: real time    0.1838
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0265: real time    0.0266
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    0.2342: real time    0.2352

 eigenvalue-minimisations  :   906
 total energy-change (2. order) : 0.3531576E+00  (-0.7973370E-01)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6737257 magnetization 

 Broyden mixing:
  rms(total) = 0.22281E+00    rms(broyden)= 0.22281E+00
  rms(prec ) = 0.24227E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7161
  1.1502  2.2820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.07276724
  Ewald energy   TEWEN  =      1727.83382793
  -Hartree energ DENC   =     -2457.58559956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.48940009
  PAW double counting   =      1415.41537611    -1419.55142325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -245.10660352
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.05563870 eV

  energy without entropy =      -41.05563870  energy(sigma->0) =      -41.05563870


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




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


    POTLOK:  cpu time    0.0219: real time    0.0221
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1709: real time    0.1714
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0248: real time    0.0249
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.2207: real time    0.2214

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.3344934E-01  (-0.8332323E-02)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6732771 magnetization 

 Broyden mixing:
  rms(total) = 0.61217E-01    rms(broyden)= 0.61216E-01
  rms(prec ) = 0.75086E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6838
  2.4046  1.1356  1.5112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.07276724
  Ewald energy   TEWEN  =      1727.83382793
  -Hartree energ DENC   =     -2462.84737963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.79918058
  PAW double counting   =      1683.98560801    -1688.20252701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -240.04028275
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.02218937 eV

  energy without entropy =      -41.02218937  energy(sigma->0) =      -41.02218937


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




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


    POTLOK:  cpu time    0.0210: real time    0.0212
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1912: real time    0.1916
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0249: real time    0.0249
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.2400: real time    0.2408

 eigenvalue-minimisations  :  1026
 total energy-change (2. order) : 0.5362917E-02  (-0.1336574E-02)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6715229 magnetization 

 Broyden mixing:
  rms(total) = 0.15863E-01    rms(broyden)= 0.15863E-01
  rms(prec ) = 0.31658E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6183
  2.4883  1.0460  1.0460  1.8926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.07276724
  Ewald energy   TEWEN  =      1727.83382793
  -Hartree energ DENC   =     -2464.00296776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82117026
  PAW double counting   =      1738.39075253    -1742.60347452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -238.90551840
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01682645 eV

  energy without entropy =      -41.01682645  energy(sigma->0) =      -41.01682645


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




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


    POTLOK:  cpu time    0.0209: real time    0.0211
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1759: real time    0.1763
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0249: real time    0.0250
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.2247: real time    0.2255

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.9921556E-03  (-0.1497815E-03)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6721361 magnetization 

 Broyden mixing:
  rms(total) = 0.77005E-02    rms(broyden)= 0.77005E-02
  rms(prec ) = 0.22551E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6538
  2.2836  2.2836  1.0647  1.0647  1.5724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.07276724
  Ewald energy   TEWEN  =      1727.83382793
  -Hartree energ DENC   =     -2464.80885112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81745110
  PAW double counting   =      1750.25853288    -1754.46561179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -238.10056680
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01583429 eV

  energy without entropy =      -41.01583429  energy(sigma->0) =      -41.01583429


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




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


    POTLOK:  cpu time    0.0242: real time    0.0245
    SETDIJ:  cpu time    0.0004: real time    0.0004
     EDDAV:  cpu time    0.1659: real time    0.1663
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0247: real time    0.0247
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.2168: real time    0.2176

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.5993211E-03  (-0.5986608E-03)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6717602 magnetization 

 Broyden mixing:
  rms(total) = 0.82922E-02    rms(broyden)= 0.82922E-02
  rms(prec ) = 0.12288E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7276
  3.1059  2.5167  1.5864  1.0876  1.0345  1.0345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.07276724
  Ewald energy   TEWEN  =      1727.83382793
  -Hartree energ DENC   =     -2467.11583664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82456223
  PAW double counting   =      1739.87933815    -1744.08316170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -235.80454709
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01643361 eV

  energy without entropy =      -41.01643361  energy(sigma->0) =      -41.01643361


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




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


    POTLOK:  cpu time    0.0211: real time    0.0214
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1798: real time    0.1803
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0247: real time    0.0248
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.2287: real time    0.2295

 eigenvalue-minimisations  :   930
 total energy-change (2. order) :-0.4375083E-03  (-0.6184667E-04)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6711700 magnetization 

 Broyden mixing:
  rms(total) = 0.37313E-02    rms(broyden)= 0.37312E-02
  rms(prec ) = 0.67175E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9605
  3.5981  3.0056  2.2907  1.7725  0.9557  1.0504  1.0504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.07276724
  Ewald energy   TEWEN  =      1727.83382793
  -Hartree energ DENC   =     -2467.49562746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82772225
  PAW double counting   =      1743.22555804    -1747.42819920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -235.42953620
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01687112 eV

  energy without entropy =      -41.01687112  energy(sigma->0) =      -41.01687112


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




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


    POTLOK:  cpu time    0.0218: real time    0.0220
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1641: real time    0.1645
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0247: real time    0.0248
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.2135: real time    0.2142

 eigenvalue-minimisations  :   858
 total energy-change (2. order) :-0.1496130E-02  (-0.5734731E-04)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6711354 magnetization 

 Broyden mixing:
  rms(total) = 0.30308E-02    rms(broyden)= 0.30308E-02
  rms(prec ) = 0.40376E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9347
  4.9450  2.6175  2.2394  1.5850  1.0823  0.9118  1.0484  1.0484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.07276724
  Ewald energy   TEWEN  =      1727.83382793
  -Hartree energ DENC   =     -2467.97906309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82600638
  PAW double counting   =      1739.93126638    -1744.13289839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -234.94688997
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01836725 eV

  energy without entropy =      -41.01836725  energy(sigma->0) =      -41.01836725


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




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


    POTLOK:  cpu time    0.0220: real time    0.0222
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1702: real time    0.1706
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0248: real time    0.0249
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    0.2200: real time    0.2207

 eigenvalue-minimisations  :   894
 total energy-change (2. order) :-0.1777701E-03  (-0.9112298E-05)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6711247 magnetization 

 Broyden mixing:
  rms(total) = 0.14632E-02    rms(broyden)= 0.14631E-02
  rms(prec ) = 0.22753E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1932
  6.8086  2.8718  2.4013  1.9977  1.2360  1.2360  0.9899  1.0988  1.0988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.07276724
  Ewald energy   TEWEN  =      1727.83382793
  -Hartree energ DENC   =     -2468.14991409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82743709
  PAW double counting   =      1740.03505655    -1744.23769831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -234.77663771
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01854502 eV

  energy without entropy =      -41.01854502  energy(sigma->0) =      -41.01854502


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




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


    POTLOK:  cpu time    0.0220: real time    0.0223
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1791: real time    0.1796
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0248: real time    0.0248
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    0.2291: real time    0.2299

 eigenvalue-minimisations  :   956
 total energy-change (2. order) :-0.3071703E-03  (-0.4626056E-05)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6712122 magnetization 

 Broyden mixing:
  rms(total) = 0.54418E-03    rms(broyden)= 0.54418E-03
  rms(prec ) = 0.98904E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1926
  7.1117  3.2575  2.5725  2.0800  1.6237  1.1266  1.1266  0.9561  1.0358  1.0358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.07276724
  Ewald energy   TEWEN  =      1727.83382793
  -Hartree energ DENC   =     -2468.25255200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82527848
  PAW double counting   =      1740.83307481    -1745.03620323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -234.67166169
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01885219 eV

  energy without entropy =      -41.01885219  energy(sigma->0) =      -41.01885219


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




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


    POTLOK:  cpu time    0.0220: real time    0.0222
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1784: real time    0.1789
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0267: real time    0.0267
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.2308: real time    0.2317

 eigenvalue-minimisations  :   882
 total energy-change (2. order) :-0.6186593E-04  (-0.5481824E-06)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6711561 magnetization 

 Broyden mixing:
  rms(total) = 0.49955E-03    rms(broyden)= 0.49955E-03
  rms(prec ) = 0.77291E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3131
  7.6447  3.8881  2.6404  2.6404  1.9128  1.3823  1.1661  1.1661  0.9395  1.0318
  1.0318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.07276724
  Ewald energy   TEWEN  =      1727.83382793
  -Hartree energ DENC   =     -2468.33709902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82633660
  PAW double counting   =      1741.29814051    -1745.50138963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -234.58811395
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01891406 eV

  energy without entropy =      -41.01891406  energy(sigma->0) =      -41.01891406


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




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


    POTLOK:  cpu time    0.0222: real time    0.0224
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1608: real time    0.1612
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0248: real time    0.0248
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    0.2111: real time    0.2118

 eigenvalue-minimisations  :   834
 total energy-change (2. order) :-0.3712934E-04  (-0.9685775E-06)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6711589 magnetization 

 Broyden mixing:
  rms(total) = 0.31358E-03    rms(broyden)= 0.31357E-03
  rms(prec ) = 0.42446E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2660
  7.5109  4.5027  2.8143  2.4917  1.9324  1.4158  1.1840  1.1840  1.1671  0.9659
  1.0119  1.0119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.07276724
  Ewald energy   TEWEN  =      1727.83382793
  -Hartree energ DENC   =     -2468.37227450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82647709
  PAW double counting   =      1741.02737779    -1745.23008627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -234.55365674
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01895119 eV

  energy without entropy =      -41.01895119  energy(sigma->0) =      -41.01895119


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




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


    POTLOK:  cpu time    0.0212: real time    0.0215
    SETDIJ:  cpu time    0.0013: real time    0.0014
     EDDAV:  cpu time    0.1571: real time    0.1575
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0247: real time    0.0247
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    0.2064: real time    0.2071

 eigenvalue-minimisations  :   786
 total energy-change (2. order) :-0.1371057E-04  (-0.1571155E-06)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6711551 magnetization 

 Broyden mixing:
  rms(total) = 0.15569E-03    rms(broyden)= 0.15569E-03
  rms(prec ) = 0.21494E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4451
  7.9215  5.7943  3.4264  2.6596  2.4603  1.9399  1.2045  1.2045  1.2149  1.0382
  1.0382  0.9421  0.9421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.07276724
  Ewald energy   TEWEN  =      1727.83382793
  -Hartree energ DENC   =     -2468.40590257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82686223
  PAW double counting   =      1741.06871553    -1745.27155696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -234.52029458
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01896490 eV

  energy without entropy =      -41.01896490  energy(sigma->0) =      -41.01896490


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




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


    POTLOK:  cpu time    0.0217: real time    0.0220
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1619: real time    0.1623
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0248: real time    0.0249
    MIXING:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    0.2113: real time    0.2121

 eigenvalue-minimisations  :   850
 total energy-change (2. order) :-0.1033714E-04  (-0.2552251E-06)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6711660 magnetization 

 Broyden mixing:
  rms(total) = 0.94790E-04    rms(broyden)= 0.94789E-04
  rms(prec ) = 0.11167E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4573
  8.2596  6.3290  3.6082  2.6839  2.3185  1.9816  1.5995  1.2545  1.2545  1.1287
  1.0586  1.0586  0.9726  0.8952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.07276724
  Ewald energy   TEWEN  =      1727.83382793
  -Hartree energ DENC   =     -2468.42535415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82692137
  PAW double counting   =      1740.97051451    -1745.17346766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -234.50080074
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01897524 eV

  energy without entropy =      -41.01897524  energy(sigma->0) =      -41.01897524


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




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


    POTLOK:  cpu time    0.0213: real time    0.0216
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1811: real time    0.1816
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0248: real time    0.0249
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    0.2307: real time    0.2314

 eigenvalue-minimisations  :   964
 total energy-change (2. order) :-0.7341580E-06  (-0.1538274E-07)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6711586 magnetization 

 Broyden mixing:
  rms(total) = 0.17222E-04    rms(broyden)= 0.17221E-04
  rms(prec ) = 0.23981E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4938
  8.7237  6.8234  3.9022  2.8002  2.4294  2.2104  1.8472  1.2774  1.2774  1.1328
  1.0627  1.0627  0.9482  0.9545  0.9545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.07276724
  Ewald energy   TEWEN  =      1727.83382793
  -Hartree energ DENC   =     -2468.42780346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82695683
  PAW double counting   =      1740.99643150    -1745.19934820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -234.49842408
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01897597 eV

  energy without entropy =      -41.01897597  energy(sigma->0) =      -41.01897597


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




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


    POTLOK:  cpu time    0.0215: real time    0.0218
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1340: real time    0.1344
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0249: real time    0.0249
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    0.1840: real time    0.1847

 eigenvalue-minimisations  :   630
 total energy-change (2. order) :-0.4051847E-06  (-0.4149243E-08)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6711595 magnetization 

 Broyden mixing:
  rms(total) = 0.92000E-05    rms(broyden)= 0.91999E-05
  rms(prec ) = 0.12240E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5165
  8.8620  7.1167  3.9655  3.0756  2.6012  2.3214  1.9989  1.6839  1.2769  1.2769
  1.0768  1.0768  1.0080  1.0080  0.9795  0.9364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.07276724
  Ewald energy   TEWEN  =      1727.83382793
  -Hartree energ DENC   =     -2468.42963313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82696516
  PAW double counting   =      1741.01481328    -1745.21772880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -234.49660432
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01897638 eV

  energy without entropy =      -41.01897638  energy(sigma->0) =      -41.01897638


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




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


    POTLOK:  cpu time    0.0226: real time    0.0228
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1367: real time    0.1372
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0247: real time    0.0249
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.1870: real time    0.1879

 eigenvalue-minimisations  :   654
 total energy-change (2. order) :-0.3205478E-06  (-0.3047273E-08)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6711593 magnetization 

 Broyden mixing:
  rms(total) = 0.53693E-05    rms(broyden)= 0.53692E-05
  rms(prec ) = 0.62621E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4836
  8.9200  7.1103  4.0445  3.1958  2.6851  2.5267  2.1170  1.8765  1.2708  1.2708
  1.0670  1.0670  1.0883  1.0883  0.9304  0.9813  0.9813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.07276724
  Ewald energy   TEWEN  =      1727.83382793
  -Hartree energ DENC   =     -2468.42992971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82697465
  PAW double counting   =      1741.02183859    -1745.22474819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -234.49632347
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01897670 eV

  energy without entropy =      -41.01897670  energy(sigma->0) =      -41.01897670


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




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


    POTLOK:  cpu time    0.0226: real time    0.0231
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.1398: real time    0.1401
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0247: real time    0.0248
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.1898: real time    0.1906

 eigenvalue-minimisations  :   678
 total energy-change (2. order) :-0.1995545E-07  (-0.1402941E-09)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6711590 magnetization 

 Broyden mixing:
  rms(total) = 0.37828E-05    rms(broyden)= 0.37828E-05
  rms(prec ) = 0.43437E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4848
  8.9761  7.0910  4.2852  3.2920  2.8981  2.5560  2.2618  2.0500  1.6762  1.2737
  1.2737  1.0681  1.0681  1.0652  1.0652  0.9459  0.9397  0.9397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.07276724
  Ewald energy   TEWEN  =      1727.83382793
  -Hartree energ DENC   =     -2468.43009661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82697885
  PAW double counting   =      1741.01803040    -1745.22094051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -234.49616028
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01897672 eV

  energy without entropy =      -41.01897672  energy(sigma->0) =      -41.01897672


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




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time    0.0220: real time    0.0222
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1372: real time    0.1375
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1606: real time    0.1612

 eigenvalue-minimisations  :   660
 total energy-change (2. order) :-0.1573198E-08  (-0.3215772E-10)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6711590 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.07276724
  Ewald energy   TEWEN  =      1727.83382793
  -Hartree energ DENC   =     -2468.43023847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82697997
  PAW double counting   =      1741.01694822    -1745.21986042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -234.49601745
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01897672 eV

  energy without entropy =      -41.01897672  energy(sigma->0) =      -41.01897672


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -59.1480       2 -59.1480       3 -40.2230       4 -40.2230       5 -71.8524
       6 -71.8524
 
 
 
 E-fermi :  -3.4388     XC(G=0):  -4.3628     alpha+bet : -3.6346


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9930      2.00000
      2     -20.0606      2.00000
      3     -16.7170      2.00000
      4     -13.3471      2.00000
      5      -9.2459      2.00000
      6      -8.9324      2.00000
      7      -5.6056      2.00000
      8      -5.6047      2.00000
      9      -4.5351      2.00000
     10      -4.3789      2.00000
     11       1.2796      0.00000
     12       2.8503      0.00000
     13       3.3036      0.00000
     14       4.4313      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.5938      2.00000
      2     -21.5802      2.00000
      3     -14.5927      2.00000
      4     -12.9631      2.00000
      5     -10.1850      2.00000
      6      -8.5719      2.00000
      7      -7.4084      2.00000
      8      -6.2895      2.00000
      9      -4.1585      2.00000
     10      -3.8179      2.00000
     11       1.6477      0.00000
     12       2.6736      0.00000
     13       3.8396      0.00000
     14       4.1887      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.4174      2.00000
      2     -23.4174      2.00000
      3     -12.0141      2.00000
      4     -12.0141      2.00000
      5     -10.7437      2.00000
      6     -10.7437      2.00000
      7      -7.5742      2.00000
      8      -7.5742      2.00000
      9      -3.6532      2.00000
     10      -3.6532      2.00000
     11       2.3343      0.00000
     12       2.3343      0.00000
     13       3.9042      0.00000
     14       3.9042      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -24.6020      2.00000
      2     -19.7544      2.00000
      3     -16.4284      2.00000
      4     -12.9708      2.00000
      5     -10.6807      2.00000
      6      -8.9085      2.00000
      7      -7.3193      2.00000
      8      -6.3551      2.00000
      9      -4.3210      2.00000
     10      -4.1591      2.00000
     11       1.6430      0.00000
     12       3.8290      0.00000
     13       4.2453      0.00000
     14       4.3902      0.00000

 k-point     5 :       0.2500    0.1429    0.0000
  band No.  band energies     occupation 
      1     -24.2059      2.00000
      2     -21.2307      2.00000
      3     -14.4463      2.00000
      4     -12.6034      2.00000
      5     -10.3131      2.00000
      6      -9.7366      2.00000
      7      -8.6522      2.00000
      8      -6.9319      2.00000
      9      -3.9254      2.00000
     10      -3.7846      2.00000
     11       1.9542      0.00000
     12       3.6560      0.00000
     13       4.2173      0.00000
     14       4.3745      0.00000

 k-point     6 :       0.5000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -23.0408      2.00000
      2     -23.0408      2.00000
      3     -11.8859      2.00000
      4     -11.8859      2.00000
      5     -10.8309      2.00000
      6     -10.8309      2.00000
      7      -8.8226      2.00000
      8      -8.8226      2.00000
      9      -3.5353      2.00000
     10      -3.5353      2.00000
     11       2.6986      0.00000
     12       2.6986      0.00000
     13       5.2549      0.00000
     14       5.2549      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -23.4487      2.00000
      2     -19.0537      2.00000
      3     -15.9052      2.00000
      4     -13.0778      2.00000
      5     -11.9923      2.00000
      6     -10.2790      2.00000
      7      -8.4408      2.00000
      8      -8.2800      2.00000
      9      -4.3285      2.00000
     10      -3.6162      2.00000
     11       2.4641      0.00000
     12       4.4742      0.00000
     13       4.9849      0.00000
     14       5.4153      0.00000

 k-point     8 :       0.2500    0.2857    0.0000
  band No.  band energies     occupation 
      1     -23.0659      2.00000
      2     -20.2808      2.00000
      3     -14.9858      2.00000
      4     -12.1148      2.00000
      5     -11.8859      2.00000
      6     -11.1209      2.00000
      7      -9.1409      2.00000
      8      -7.8575      2.00000
      9      -3.9966      2.00000
     10      -3.5995      2.00000
     11       2.4365      0.00000
     12       3.9941      0.00000
     13       4.5780      0.00000
     14       5.9118      0.00000

 k-point     9 :       0.5000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -21.9518      2.00000
      2     -21.9518      2.00000
      3     -13.5936      2.00000
      4     -13.5936      2.00000
      5     -10.4547      2.00000
      6     -10.4547      2.00000
      7      -9.2799      2.00000
      8      -9.2799      2.00000
      9      -3.6268      2.00000
     10      -3.6268      2.00000
     11       3.1042      0.00000
     12       3.1042      0.00000
     13       5.0616      0.00000
     14       5.0616      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -21.6251      2.00000
      2     -19.5570      2.00000
      3     -15.5129      2.00000
      4     -13.4745      2.00000
      5     -12.6713      2.00000
      6     -10.6727      2.00000
      7     -10.0742      2.00000
      8      -8.6987      2.00000
      9      -4.1979      2.00000
     10      -3.6146      2.00000
     11       3.6449      0.00000
     12       4.6411      0.00000
     13       6.2519      0.00000
     14       6.3345      0.00000

 k-point    11 :       0.2500    0.4286    0.0000
  band No.  band energies     occupation 
      1     -21.2980      2.00000
      2     -19.6908      2.00000
      3     -16.3434      2.00000
      4     -14.7459      2.00000
      5     -11.0168      2.00000
      6     -10.0123      2.00000
      7      -9.2855      2.00000
      8      -8.8588      2.00000
      9      -4.3088      2.00000
     10      -3.8439      2.00000
     11       3.2183      0.00000
     12       4.4114      0.00000
     13       5.0667      0.00000
     14       6.6765      0.00000

 k-point    12 :       0.5000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -20.4465      2.00000
      2     -20.4465      2.00000
      3     -16.1815      2.00000
      4     -16.1815      2.00000
      5      -9.4604      2.00000
      6      -9.4604      2.00000
      7      -8.9674      2.00000
      8      -8.9674      2.00000
      9      -4.2281      2.00000
     10      -4.2281      2.00000
     11       2.9426      0.00000
     12       2.9426      0.00000
     13       5.2741      0.00000
     14       5.2741      0.00000

 k-point    13 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.9930      2.00000
      2     -20.0606      2.00000
      3     -16.7169      2.00000
      4     -13.3471      2.00000
      5      -9.2459      2.00000
      6      -8.9324      2.00000
      7      -5.6056      2.00000
      8      -5.6046      2.00000
      9      -4.5350      2.00000
     10      -4.3789      2.00000
     11       1.2515      0.00000
     12       2.8503      0.00000
     13       3.7238      0.00000
     14       4.1975      0.00000

 k-point    14 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5938      2.00000
      2     -21.5802      2.00000
      3     -14.5927      2.00000
      4     -12.9631      2.00000
      5     -10.1850      2.00000
      6      -8.5719      2.00000
      7      -7.4085      2.00000
      8      -6.2895      2.00000
      9      -4.1585      2.00000
     10      -3.8179      2.00000
     11       1.6285      0.00000
     12       2.6738      0.00000
     13       3.9753      0.00000
     14       4.4764      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.4174      2.00000
      2     -23.4174      2.00000
      3     -12.0141      2.00000
      4     -12.0141      2.00000
      5     -10.7437      2.00000
      6     -10.7437      2.00000
      7      -7.5742      2.00000
      8      -7.5742      2.00000
      9      -3.6532      2.00000
     10      -3.6532      2.00000
     11       2.3336      0.00000
     12       2.3336      0.00000
     13       3.8826      0.00000
     14       3.8826      0.00000

 k-point    16 :       0.0000    0.1429    0.5000
  band No.  band energies     occupation 
      1     -24.6020      2.00000
      2     -19.7544      2.00000
      3     -16.4284      2.00000
      4     -12.9708      2.00000
      5     -10.6807      2.00000
      6      -8.9086      2.00000
      7      -7.3193      2.00000
      8      -6.3551      2.00000
      9      -4.3211      2.00000
     10      -4.1590      2.00000
     11       1.6234      0.00000
     12       4.0404      0.00000
     13       4.2453      0.00000
     14       4.6270      0.00000

 k-point    17 :       0.2500    0.1429    0.5000
  band No.  band energies     occupation 
      1     -24.2059      2.00000
      2     -21.2307      2.00000
      3     -14.4463      2.00000
      4     -12.6034      2.00000
      5     -10.3131      2.00000
      6      -9.7366      2.00000
      7      -8.6522      2.00000
      8      -6.9319      2.00000
      9      -3.9254      2.00000
     10      -3.7846      2.00000
     11       1.9430      0.00000
     12       3.6564      0.00000
     13       4.1073      0.00000
     14       4.8535      0.00000

 k-point    18 :       0.5000    0.1429    0.5000
  band No.  band energies     occupation 
      1     -23.0408      2.00000
      2     -23.0408      2.00000
      3     -11.8858      2.00000
      4     -11.8858      2.00000
      5     -10.8309      2.00000
      6     -10.8309      2.00000
      7      -8.8226      2.00000
      8      -8.8226      2.00000
      9      -3.5352      2.00000
     10      -3.5352      2.00000
     11       2.6984      0.00000
     12       2.6984      0.00000
     13       5.1630      0.00000
     14       5.1630      0.00000

 k-point    19 :       0.0000    0.2857    0.5000
  band No.  band energies     occupation 
      1     -23.4487      2.00000
      2     -19.0537      2.00000
      3     -15.9052      2.00000
      4     -13.0777      2.00000
      5     -11.9922      2.00000
      6     -10.2789      2.00000
      7      -8.4408      2.00000
      8      -8.2799      2.00000
      9      -4.3285      2.00000
     10      -3.6162      2.00000
     11       2.4619      0.00000
     12       4.4742      0.00000
     13       4.8500      0.00000
     14       5.9226      0.00000

 k-point    20 :       0.2500    0.2857    0.5000
  band No.  band energies     occupation 
      1     -23.0659      2.00000
      2     -20.2808      2.00000
      3     -14.9858      2.00000
      4     -12.1148      2.00000
      5     -11.8859      2.00000
      6     -11.1209      2.00000
      7      -9.1409      2.00000
      8      -7.8575      2.00000
      9      -3.9966      2.00000
     10      -3.5995      2.00000
     11       2.4369      0.00000
     12       3.9811      0.00000
     13       4.5781      0.00000
     14       5.9501      0.00000

 k-point    21 :       0.5000    0.2857    0.5000
  band No.  band energies     occupation 
      1     -21.9518      2.00000
      2     -21.9518      2.00000
      3     -13.5936      2.00000
      4     -13.5936      2.00000
      5     -10.4547      2.00000
      6     -10.4547      2.00000
      7      -9.2800      2.00000
      8      -9.2800      2.00000
      9      -3.6268      2.00000
     10      -3.6268      2.00000
     11       3.1048      0.00000
     12       3.1048      0.00000
     13       5.0575      0.00000
     14       5.0575      0.00000

 k-point    22 :       0.0000    0.4286    0.5000
  band No.  band energies     occupation 
      1     -21.6251      2.00000
      2     -19.5570      2.00000
      3     -15.5129      2.00000
      4     -13.4745      2.00000
      5     -12.6713      2.00000
      6     -10.6727      2.00000
      7     -10.0742      2.00000
      8      -8.6987      2.00000
      9      -4.1979      2.00000
     10      -3.6146      2.00000
     11       3.6455      0.00000
     12       4.6411      0.00000
     13       6.2557      0.00000
     14       6.3350      0.00000

 k-point    23 :       0.2500    0.4286    0.5000
  band No.  band energies     occupation 
      1     -21.2980      2.00000
      2     -19.6908      2.00000
      3     -16.3434      2.00000
      4     -14.7459      2.00000
      5     -11.0169      2.00000
      6     -10.0123      2.00000
      7      -9.2855      2.00000
      8      -8.8589      2.00000
      9      -4.3089      2.00000
     10      -3.8438      2.00000
     11       3.2186      0.00000
     12       4.4114      0.00000
     13       5.0666      0.00000
     14       6.6771      0.00000

 k-point    24 :       0.5000    0.4286    0.5000
  band No.  band energies     occupation 
      1     -20.4465      2.00000
      2     -20.4465      2.00000
      3     -16.1815      2.00000
      4     -16.1815      2.00000
      5      -9.4604      2.00000
      6      -9.4604      2.00000
      7      -8.9674      2.00000
      8      -8.9674      2.00000
      9      -4.2281      2.00000
     10      -4.2281      2.00000
     11       2.9426      0.00000
     12       2.9426      0.00000
     13       5.2744      0.00000
     14       5.2744      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.263  13.649  -0.000  -0.004   0.000   0.000   0.013  -0.000
 13.649  18.152  -0.000  -0.006   0.000   0.000   0.017  -0.000
 -0.000  -0.000  -4.405  -0.000   0.000   8.627   0.000  -0.000
 -0.004  -0.006  -0.000  -4.398   0.000   0.000   8.613  -0.000
  0.000   0.000   0.000   0.000  -4.405  -0.000  -0.000   8.627
  0.000   0.000   8.627   0.000  -0.000 -19.037  -0.000   0.000
  0.013   0.017   0.000   8.613  -0.000  -0.000 -19.010   0.000
 -0.000  -0.000  -0.000  -0.000   8.627   0.000   0.000 -19.037
 total augmentation occupancy for first ion, spin component:           1
  7.278  -3.218   0.000  -0.079  -0.000   0.000  -0.035  -0.000
 -3.218   1.523   0.000   0.126   0.000   0.000   0.027   0.000
  0.000   0.000   1.504   0.000   0.000   0.137   0.000   0.000
 -0.079   0.126  -0.000   1.564   0.000   0.000   0.125   0.000
 -0.000   0.000   0.000   0.000   1.504   0.000   0.000   0.137
  0.000   0.000   0.137   0.000   0.000   0.015   0.000   0.000
 -0.035   0.027   0.000   0.125   0.000   0.000   0.011   0.000
 -0.000   0.000   0.000   0.000   0.137   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0250: real time    0.0250
    FORLOC:  cpu time    0.0030: real time    0.0030
    FORNL :  cpu time    0.0103: real time    0.0107
    STRESS:  cpu time    0.0985: real time    0.0988
    FORCOR:  cpu time    0.0242: real time    0.0244
    FORHAR:  cpu time    0.0070: real time    0.0071
    MIXING:  cpu time    0.0020: real time    0.0020
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.42138

 E6    (eV) :    -0.3059
 E8    (eV) :    -0.1155
 % E8        : 27.41
    FORVDW:  cpu time    0.0388: real time    0.0409

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    15.07277    15.07277    15.07277
  Ewald    2377.30866  2377.27842 -3026.75344     0.00000     0.00000     0.02535
  Hartree  2407.92074  2407.90912 -2347.39976    -0.00000     0.00000     0.00591
  E(xc)     -79.31785   -79.31793   -80.33220    -0.00000     0.00000     0.00011
  Local   -5015.15882 -5015.13255  5105.90038    -0.00000     0.00000    -0.02941
  n-local   -34.96635   -34.96621   -43.26763     0.18825     0.11645    -0.00075
  augment     1.15488     1.15521     2.45424     0.00000     0.00000    -0.00002
  Kinetic   327.41979   327.42044   373.47235    -2.05145    -1.01900     0.00004
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42229    -0.42228    -0.05373    -0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.98847    -1.00302    -0.90703     0.00000     0.00000     0.00122
  in kB     -13.40386   -13.60116   -12.29959     0.00000     0.00000     0.01655
  external pressure =      -13.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      118.15
      direct lattice vectors                 reciprocal lattice vectors
     4.129367352  0.000000000  0.000000000     0.242167847  0.000000000  0.000000000
     0.000000000  2.384390116  0.000000000     0.000000000  0.419394458  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
     4.129367352  2.384390116 12.000000000     0.242167847  0.419394458  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.286E-01 -.146E-08 -.109E+03   0.243E-01 0.334E-07 0.113E+03   0.439E-02 -.186E-16 -.475E+01   -.571E-07 0.273E-14 -.367E-04
   -.286E-01 -.264E-07 -.109E+03   0.244E-01 -.334E-07 0.113E+03   0.439E-02 -.248E-16 -.475E+01   -.571E-07 -.263E-14 -.367E-04
   -.379E-04 -.361E-10 -.135E+03   0.163E-03 0.947E-09 0.140E+03   0.188E-03 0.542E-18 -.511E+01   0.537E-08 0.570E-15 -.744E-05
   -.291E-04 -.107E-07 -.135E+03   0.162E-03 -.947E-09 0.140E+03   0.188E-03 -.655E-18 -.511E+01   0.537E-08 0.586E-15 -.744E-05
   0.238E-01 -.830E-09 0.222E+03   -.245E-01 0.349E-07 -.253E+03   0.277E-03 -.150E-17 0.313E+02   0.691E-06 0.681E-14 -.259E-04
   0.238E-01 -.834E-07 0.222E+03   -.245E-01 -.349E-07 -.253E+03   0.277E-03 0.787E-18 0.313E+02   0.691E-06 -.188E-14 -.259E-04
 -----------------------------------------------------------------------------------------------
   -.956E-02 -.123E-06 -.430E+02   -.427E-14 -.251E-14 0.284E-13   0.972E-02 -.442E-16 0.430E+02   0.128E-05 0.618E-14 -.140E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.56291      0.00000      1.68468         0.000141     -0.000000     -0.654550
      1.49823      1.19220      1.68468         0.000141      0.000000     -0.654550
      3.56289      0.00000      2.81873         0.000290      0.000000     -0.038399
      1.49821      1.19220      2.81873         0.000290      0.000000     -0.038399
      2.18645      0.00000      1.17515        -0.000431      0.000000      0.692949
      0.12176      1.19220      1.17515        -0.000431     -0.000000      0.692949
 -----------------------------------------------------------------------------------
    total drift:                                0.000162     -0.000000      0.000042


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.44035188 eV

  energy  without entropy=      -41.44035188  energy(sigma->0) =      -41.44035188
  enthalpy is  TOTEN    =       -41.44027813 eV   P V=        0.00007374



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


    POTLOK:  cpu time    0.0238: real time    0.0239


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


     LOOP+:  cpu time    5.2394: real time    5.2733
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    41979. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3650. kBytes
   fftplans  :       2216. kBytes
   grid      :       4003. kBytes
   one-center:          3. kBytes
   wavefun   :       2107. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        5.932
                            User time (sec):        5.700
                          System time (sec):        0.232
                         Elapsed time (sec):        6.018
  
                   Maximum memory used (kb):       78604.
                   Average memory used (kb):           0.
  
                          Minor page faults:        20477
                          Major page faults:            0
                 Voluntary context switches:         2575
