 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  19:01:15
 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  0.084-   3 1.13   5 1.47   6 1.47   6 1.47
   2  0.363  0.500  0.084-   4 1.13   6 1.47   5 1.47   5 1.47
   3  0.863  0.000  0.141-   1 1.13
   4  0.363  0.500  0.141-   2 1.13
   5  0.529  0.000  0.059-   1 1.47   2 1.47   2 1.47
   6  0.029  0.500  0.059-   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  =     8.3878891580
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -2.3843901157,   0.0000000000)
 A2 = (  -4.1293673515,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -20.0000000000)


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  =     8.3878891580
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -20.0000000000)
 
   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  =     8.3878891580
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -20.0000000000)
 
   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    1
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     12 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
 
 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
 


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




 Dimension of arrays:
   k-points           NKPTS =     12   k-points in BZ     NKDIM =     12   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 = 184320
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11716
   dimension x,y,z NGX =    40 NGY =   24 NGZ =  192
   dimension x,y,z NGXF=    80 NGYF=   48 NGZF=  384
   support grid    NGXF=    80 NGYF=   48 NGZF=  384
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.10, 16.73, 15.96 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.21, 33.47, 31.92 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 46.12*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.               =      32.82       221.48
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.763814  1.443400  7.937810  0.583413
  Thomas-Fermi vector in A             =   1.863579
 
 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 :      196.92
      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 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     4.129367352  2.384390116 20.000000000     0.242167847  0.419394458  0.050000000


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.036
   0.06054196  0.00000000  0.00000000       0.071
   0.12108392  0.00000000  0.00000000       0.036
   0.00000000  0.05991349  0.00000000       0.071
   0.06054196  0.05991349  0.00000000       0.143
   0.12108392  0.05991349  0.00000000       0.071
   0.00000000  0.11982699  0.00000000       0.071
   0.06054196  0.11982699  0.00000000       0.143
   0.12108392  0.11982699  0.00000000       0.071
   0.00000000  0.17974048  0.00000000       0.071
   0.06054196  0.17974048  0.00000000       0.143
   0.12108392  0.17974048  0.00000000       0.071
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.036
   0.25000000  0.00000000  0.00000000       0.071
   0.50000000  0.00000000  0.00000000       0.036
   0.00000000  0.14285714  0.00000000       0.071
   0.25000000  0.14285714  0.00000000       0.143
   0.50000000  0.14285714  0.00000000       0.071
   0.00000000  0.28571429  0.00000000       0.071
   0.25000000  0.28571429  0.00000000       0.143
   0.50000000  0.28571429  0.00000000       0.071
   0.00000000  0.42857143  0.00000000       0.071
   0.25000000  0.42857143  0.00000000       0.143
   0.50000000  0.42857143  0.00000000       0.071
 
 position of ions in fractional coordinates (direct lattice) 
   0.86282268  0.00000000  0.08423422
   0.36282268  0.50000000  0.08423422
   0.86281849  0.00000000  0.14093652
   0.36281846  0.50000000  0.14093652
   0.52948679  0.00000000  0.05875727
   0.02948679  0.50000000  0.05875727
 
 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:   10133
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:   10179
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:   10160
 k-point  4 :   0.0000 0.1429 0.0000  plane waves:   10169
 k-point  5 :   0.2500 0.1429 0.0000  plane waves:   10164
 k-point  6 :   0.5000 0.1429 0.0000  plane waves:   10116
 k-point  7 :   0.0000 0.2857 0.0000  plane waves:   10093
 k-point  8 :   0.2500 0.2857 0.0000  plane waves:   10111
 k-point  9 :   0.5000 0.2857 0.0000  plane waves:   10110
 k-point 10 :   0.0000 0.4286 0.0000  plane waves:   10107
 k-point 11 :   0.2500 0.4286 0.0000  plane waves:   10072
 k-point 12 :   0.5000 0.4286 0.0000  plane waves:    9996

 maximum and minimum number of plane-waves per node :      1286     1246

 maximum number of plane-waves:     10179
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    5   IZMAX=   46
   IXMIN=  -10   IYMIN=   -5   IZMIN=  -46


 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    45400. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3052. kBytes
   fftplans  :       3781. kBytes
   grid      :       6844. kBytes
   one-center:          3. kBytes
   wavefun   :       1720. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 11   NGZ = 93
  (NGX  = 80   NGY  = 48   NGZ  =384)
  gives a total of  19437 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          774 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.305
 Maximum number of real-space cells 4x 6x 1
 Maximum number of reciprocal cells 2x 1x 8

    FEWALD:  cpu time    0.0015: real time    0.0015


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


    POTLOK:  cpu time    0.0494: real time    0.0533
    SETDIJ:  cpu time    0.0006: real time    0.0008
     EDDAV:  cpu time    0.1304: real time    0.1331
       DOS:  cpu time    0.0004: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.1808: real time    0.1877

 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.2079986E+03  (-0.9298352E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.04366034
  Ewald energy   TEWEN  =      4149.05874171
  -Hartree energ DENC   =     -4806.44693299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36773578
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00040299
  eigenvalues    EBANDS =       -60.86231810
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       207.99856465 eV

  energy without entropy =      207.99896765  energy(sigma->0) =      207.99876615


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




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


     EDDAV:  cpu time    0.1816: real time    0.1822
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1817: real time    0.1824

 eigenvalue-minimisations  :   578
 total energy-change (2. order) :-0.2211679E+03  (-0.2025284E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.04366034
  Ewald energy   TEWEN  =      4149.05874171
  -Hartree energ DENC   =     -4806.44693299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36773578
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -282.03061055
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.16932480 eV

  energy without entropy =      -13.16932480  energy(sigma->0) =      -13.16932480


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




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


     EDDAV:  cpu time    0.1277: real time    0.1282
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1278: real time    0.1284

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.2919990E+02  (-0.2914076E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.04366034
  Ewald energy   TEWEN  =      4149.05874171
  -Hartree energ DENC   =     -4806.44693299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36773578
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -311.23050887
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.36922312 eV

  energy without entropy =      -42.36922312  energy(sigma->0) =      -42.36922312


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




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


     EDDAV:  cpu time    0.1561: real time    0.1566
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1562: real time    0.1568

 eigenvalue-minimisations  :   482
 total energy-change (2. order) :-0.6636579E+00  (-0.6605427E+00)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.04366034
  Ewald energy   TEWEN  =      4149.05874171
  -Hartree energ DENC   =     -4806.44693299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36773578
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -311.89416681
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.03288106 eV

  energy without entropy =      -43.03288106  energy(sigma->0) =      -43.03288106


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




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


     EDDAV:  cpu time    0.1543: real time    0.1548
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0371: real time    0.0374
    MIXING:  cpu time    0.0027: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.1943: real time    0.1955

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.1718407E-01  (-0.1717065E-01)
 number of electron      20.0000003 magnetization 
 augmentation part        0.7580058 magnetization 

 Broyden mixing:
  rms(total) = 0.10296E+01    rms(broyden)= 0.10296E+01
  rms(prec ) = 0.10933E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.04366034
  Ewald energy   TEWEN  =      4149.05874171
  -Hartree energ DENC   =     -4806.44693299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36773578
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -311.91135088
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.05006513 eV

  energy without entropy =      -43.05006513  energy(sigma->0) =      -43.05006513


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




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


    POTLOK:  cpu time    0.0389: real time    0.0392
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1659: real time    0.1663
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0351: real time    0.0352
    MIXING:  cpu time    0.0027: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.2444: real time    0.2453

 eigenvalue-minimisations  :   524
 total energy-change (2. order) : 0.1663219E+01  (-0.3569307E+00)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6849168 magnetization 

 Broyden mixing:
  rms(total) = 0.54893E+00    rms(broyden)= 0.54893E+00
  rms(prec ) = 0.57292E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6209
  1.6209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.04366034
  Ewald energy   TEWEN  =      4149.05874171
  -Hartree energ DENC   =     -4829.75260675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.63127342
  PAW double counting   =       989.90274066     -993.80920375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.83806811
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.38684621 eV

  energy without entropy =      -41.38684621  energy(sigma->0) =      -41.38684621


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




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


    POTLOK:  cpu time    0.0388: real time    0.0392
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.1584: real time    0.1590
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0373: real time    0.0374
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.2392: real time    0.2401

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.3518137E+00  (-0.8409152E-01)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6725253 magnetization 

 Broyden mixing:
  rms(total) = 0.21957E+00    rms(broyden)= 0.21957E+00
  rms(prec ) = 0.22624E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7020
  1.1377  2.2664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.04366034
  Ewald energy   TEWEN  =      4149.05874171
  -Hartree energ DENC   =     -4845.27065117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.49333631
  PAW double counting   =      1418.75564906    -1422.89111246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.60127257
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.03503251 eV

  energy without entropy =      -41.03503251  energy(sigma->0) =      -41.03503251


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




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


    POTLOK:  cpu time    0.0403: real time    0.0406
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1542: real time    0.1545
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0351: real time    0.0352
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.2336: real time    0.2344

 eigenvalue-minimisations  :   474
 total energy-change (2. order) : 0.2901370E-01  (-0.8102711E-02)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6724542 magnetization 

 Broyden mixing:
  rms(total) = 0.61480E-01    rms(broyden)= 0.61480E-01
  rms(prec ) = 0.65976E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6880
  2.4145  1.1292  1.5203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.04366034
  Ewald energy   TEWEN  =      4149.05874171
  -Hartree energ DENC   =     -4850.75381124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.79010741
  PAW double counting   =      1681.76553385    -1685.97875003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.30811711
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00601881 eV

  energy without entropy =      -41.00601881  energy(sigma->0) =      -41.00601881


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




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


    POTLOK:  cpu time    0.0388: real time    0.0391
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1626: real time    0.1630
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0353: real time    0.0353
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.2407: real time    0.2415

 eigenvalue-minimisations  :   516
 total energy-change (2. order) : 0.4678725E-02  (-0.1447031E-02)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6706542 magnetization 

 Broyden mixing:
  rms(total) = 0.15116E-01    rms(broyden)= 0.15116E-01
  rms(prec ) = 0.20598E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6114
  2.4877  1.8744  1.0417  1.0417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.04366034
  Ewald energy   TEWEN  =      4149.05874171
  -Hartree energ DENC   =     -4852.08016875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80992299
  PAW double counting   =      1736.00066583    -1740.21023043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.00054805
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00134008 eV

  energy without entropy =      -41.00134008  energy(sigma->0) =      -41.00134008


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




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


    POTLOK:  cpu time    0.0387: real time    0.0390
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1545: real time    0.1549
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0371: real time    0.0372
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.2345: real time    0.2353

 eigenvalue-minimisations  :   474
 total energy-change (2. order) : 0.5266186E-03  (-0.1284033E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6712423 magnetization 

 Broyden mixing:
  rms(total) = 0.64365E-02    rms(broyden)= 0.64365E-02
  rms(prec ) = 0.12606E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6436
  2.2528  2.2528  1.0707  1.0707  1.5710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.04366034
  Ewald energy   TEWEN  =      4149.05874171
  -Hartree energ DENC   =     -4852.94114497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80501958
  PAW double counting   =      1745.69508757    -1749.89945395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.13934003
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00081346 eV

  energy without entropy =      -41.00081346  energy(sigma->0) =      -41.00081346


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




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


    POTLOK:  cpu time    0.0392: real time    0.0396
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1465: real time    0.1469
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0353: real time    0.0354
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.2250: real time    0.2258

 eigenvalue-minimisations  :   450
 total energy-change (2. order) :-0.2627613E-03  (-0.2829695E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6710806 magnetization 

 Broyden mixing:
  rms(total) = 0.58484E-02    rms(broyden)= 0.58483E-02
  rms(prec ) = 0.81266E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6995
  2.9298  2.5518  1.5791  1.0808  1.0278  1.0278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.04366034
  Ewald energy   TEWEN  =      4149.05874171
  -Hartree energ DENC   =     -4854.86364367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81068857
  PAW double counting   =      1739.90957688    -1744.11216635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.22454997
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00107623 eV

  energy without entropy =      -41.00107623  energy(sigma->0) =      -41.00107623


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




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


    POTLOK:  cpu time    0.0388: real time    0.0394
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1572: real time    0.1582
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0352: real time    0.0353
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.2354: real time    0.2371

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.2890516E-03  (-0.4336391E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6705732 magnetization 

 Broyden mixing:
  rms(total) = 0.29586E-02    rms(broyden)= 0.29585E-02
  rms(prec ) = 0.45322E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8953
  3.2771  2.9352  2.2064  1.7727  0.9621  1.0567  1.0567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.04366034
  Ewald energy   TEWEN  =      4149.05874171
  -Hartree energ DENC   =     -4855.64116088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81529648
  PAW double counting   =      1742.02497278    -1746.22627545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.45321653
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00136528 eV

  energy without entropy =      -41.00136528  energy(sigma->0) =      -41.00136528


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




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


    POTLOK:  cpu time    0.0393: real time    0.0397
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1344: real time    0.1348
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0353: real time    0.0354
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.2133: real time    0.2140

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.8623653E-03  (-0.2970152E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6705161 magnetization 

 Broyden mixing:
  rms(total) = 0.22165E-02    rms(broyden)= 0.22165E-02
  rms(prec ) = 0.27761E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8708
  4.4215  2.5906  2.1554  1.4546  0.9402  1.2075  1.0981  1.0981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.04366034
  Ewald energy   TEWEN  =      4149.05874171
  -Hartree energ DENC   =     -4856.43370757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81621098
  PAW double counting   =      1739.56323389    -1743.76335515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -261.66362811
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00222764 eV

  energy without entropy =      -41.00222764  energy(sigma->0) =      -41.00222764


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




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


    POTLOK:  cpu time    0.0395: real time    0.0399
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1445: real time    0.1449
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0352: real time    0.0353
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.2236: real time    0.2243

 eigenvalue-minimisations  :   438
 total energy-change (2. order) :-0.1966651E-03  (-0.7660348E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6704539 magnetization 

 Broyden mixing:
  rms(total) = 0.10659E-02    rms(broyden)= 0.10659E-02
  rms(prec ) = 0.15558E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1138
  6.0551  2.8590  2.4562  1.9788  1.2643  1.2643  0.9780  1.0842  1.0842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.04366034
  Ewald energy   TEWEN  =      4149.05874171
  -Hartree energ DENC   =     -4856.73723397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81791149
  PAW double counting   =      1739.51737557    -1743.71844797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -261.36104775
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00242431 eV

  energy without entropy =      -41.00242431  energy(sigma->0) =      -41.00242431


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




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


    POTLOK:  cpu time    0.0399: real time    0.0402
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1556: real time    0.1560
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0352: real time    0.0353
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.2350: real time    0.2357

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.2643268E-03  (-0.4198219E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6705658 magnetization 

 Broyden mixing:
  rms(total) = 0.51852E-03    rms(broyden)= 0.51851E-03
  rms(prec ) = 0.74966E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0872
  6.2436  3.2048  2.5315  2.0220  1.5608  1.1413  1.1413  0.9477  1.0395  1.0395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.04366034
  Ewald energy   TEWEN  =      4149.05874171
  -Hartree energ DENC   =     -4856.96070111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81588394
  PAW double counting   =      1739.89915850    -1744.10033441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -261.13571388
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00268863 eV

  energy without entropy =      -41.00268863  energy(sigma->0) =      -41.00268863


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




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


    POTLOK:  cpu time    0.0391: real time    0.0395
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1647: real time    0.1652
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0372: real time    0.0373
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.2464: real time    0.2474

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.6324182E-04  (-0.5517383E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6705003 magnetization 

 Broyden mixing:
  rms(total) = 0.36806E-03    rms(broyden)= 0.36806E-03
  rms(prec ) = 0.51408E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2449
  7.0747  3.8753  2.5918  2.5918  1.8876  1.2159  1.2159  1.2315  0.9348  1.0374
  1.0374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.04366034
  Ewald energy   TEWEN  =      4149.05874171
  -Hartree energ DENC   =     -4857.09088160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81685686
  PAW double counting   =      1740.15665511    -1744.35797932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -261.00642126
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00275188 eV

  energy without entropy =      -41.00275188  energy(sigma->0) =      -41.00275188


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




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


    POTLOK:  cpu time    0.0400: real time    0.0403
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1407: real time    0.1410
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0353: real time    0.0354
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.2204: real time    0.2211

 eigenvalue-minimisations  :   414
 total energy-change (2. order) :-0.5510605E-04  (-0.7196887E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6704898 magnetization 

 Broyden mixing:
  rms(total) = 0.21949E-03    rms(broyden)= 0.21948E-03
  rms(prec ) = 0.27590E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2176
  7.1118  4.5583  2.7617  2.5529  1.9090  1.4089  1.1746  1.1746  1.0190  1.0190
  0.9607  0.9607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.04366034
  Ewald energy   TEWEN  =      4149.05874171
  -Hartree energ DENC   =     -4857.16571715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81709572
  PAW double counting   =      1740.04799998    -1744.24902304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.93218082
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00280698 eV

  energy without entropy =      -41.00280698  energy(sigma->0) =      -41.00280698


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




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


    POTLOK:  cpu time    0.0390: real time    0.0393
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1468: real time    0.1472
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0352: real time    0.0353
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.2254: real time    0.2262

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.1665500E-04  (-0.8897607E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6704988 magnetization 

 Broyden mixing:
  rms(total) = 0.14212E-03    rms(broyden)= 0.14212E-03
  rms(prec ) = 0.18094E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3451
  7.2292  5.5730  3.0643  2.5841  2.5841  1.8861  1.2538  1.2538  1.1522  1.0497
  1.0497  0.9031  0.9031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.04366034
  Ewald energy   TEWEN  =      4149.05874171
  -Hartree energ DENC   =     -4857.19051578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81716261
  PAW double counting   =      1740.09648210    -1744.29750238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.90746851
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00282364 eV

  energy without entropy =      -41.00282364  energy(sigma->0) =      -41.00282364


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




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


    POTLOK:  cpu time    0.0392: real time    0.0395
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.1561: real time    0.1564
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0353: real time    0.0354
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.2356: real time    0.2364

 eigenvalue-minimisations  :   478
 total energy-change (2. order) :-0.2255005E-04  (-0.2810382E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6705118 magnetization 

 Broyden mixing:
  rms(total) = 0.11644E-03    rms(broyden)= 0.11644E-03
  rms(prec ) = 0.12977E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3057
  7.5484  5.7087  3.3269  2.6868  2.4169  1.9200  1.3374  1.2034  1.2034  1.0125
  1.0125  0.9088  0.9973  0.9973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.04366034
  Ewald energy   TEWEN  =      4149.05874171
  -Hartree energ DENC   =     -4857.22076517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81717951
  PAW double counting   =      1740.02836454    -1744.22946892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.87717447
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00284619 eV

  energy without entropy =      -41.00284619  energy(sigma->0) =      -41.00284619


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




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


    POTLOK:  cpu time    0.0391: real time    0.0394
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1648: real time    0.1657
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0352: real time    0.0354
    MIXING:  cpu time    0.0029: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.2438: real time    0.2451

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.3126740E-05  (-0.1586750E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6705028 magnetization 

 Broyden mixing:
  rms(total) = 0.54454E-04    rms(broyden)= 0.54454E-04
  rms(prec ) = 0.62563E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4105
  8.1016  6.1239  4.0469  2.7845  2.4256  2.2723  1.7743  1.2928  1.2928  1.1267
  1.0467  1.0467  0.9486  0.9370  0.9370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.04366034
  Ewald energy   TEWEN  =      4149.05874171
  -Hartree energ DENC   =     -4857.22798717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81722619
  PAW double counting   =      1739.99753297    -1744.19863458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.87000506
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00284931 eV

  energy without entropy =      -41.00284931  energy(sigma->0) =      -41.00284931


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




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


    POTLOK:  cpu time    0.0409: real time    0.0413
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.1183: real time    0.1186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0355: real time    0.0356
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.1984: real time    0.1991

 eigenvalue-minimisations  :   324
 total energy-change (2. order) :-0.2738089E-05  (-0.1365859E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6705013 magnetization 

 Broyden mixing:
  rms(total) = 0.17844E-04    rms(broyden)= 0.17844E-04
  rms(prec ) = 0.23644E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3950
  8.1100  6.6397  3.9973  2.9926  2.5100  2.3171  1.9121  1.3857  1.2309  1.2309
  1.0570  1.0570  1.0126  1.0126  0.9579  0.8969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.04366034
  Ewald energy   TEWEN  =      4149.05874171
  -Hartree energ DENC   =     -4857.23422056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81723290
  PAW double counting   =      1740.02492775    -1744.22601141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.86379906
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00285205 eV

  energy without entropy =      -41.00285205  energy(sigma->0) =      -41.00285205


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




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


    POTLOK:  cpu time    0.0397: real time    0.0400
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1489: real time    0.1494
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0352: real time    0.0353
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.2285: real time    0.2293

 eigenvalue-minimisations  :   462
 total energy-change (2. order) :-0.7265626E-06  (-0.4111279E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6704990 magnetization 

 Broyden mixing:
  rms(total) = 0.39131E-04    rms(broyden)= 0.39131E-04
  rms(prec ) = 0.42438E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4195
  8.0030  7.0871  4.2061  3.2481  2.5447  2.3027  2.3027  1.7514  1.2884  1.2884
  1.2238  1.0671  1.0671  0.9684  0.9709  0.9709  0.8406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.04366034
  Ewald energy   TEWEN  =      4149.05874171
  -Hartree energ DENC   =     -4857.23521711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81724057
  PAW double counting   =      1740.03570890    -1744.23677927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.86282419
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00285278 eV

  energy without entropy =      -41.00285278  energy(sigma->0) =      -41.00285278


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




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


    POTLOK:  cpu time    0.0399: real time    0.0403
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1269: real time    0.1272
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0352: real time    0.0353
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.2068: real time    0.2075

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.5136374E-06  (-0.1951999E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6705019 magnetization 

 Broyden mixing:
  rms(total) = 0.63604E-05    rms(broyden)= 0.63599E-05
  rms(prec ) = 0.89053E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3823
  8.1542  7.1037  4.3588  3.3902  2.6456  2.4504  1.9800  1.4959  1.4959  1.4864
  1.1862  1.1862  1.0252  1.0252  1.1080  0.9414  0.9414  0.9075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.04366034
  Ewald energy   TEWEN  =      4149.05874171
  -Hartree energ DENC   =     -4857.23695710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81723489
  PAW double counting   =      1740.03393922    -1744.23502148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.86106714
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00285329 eV

  energy without entropy =      -41.00285329  energy(sigma->0) =      -41.00285329


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




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


    POTLOK:  cpu time    0.0420: real time    0.0423
    SETDIJ:  cpu time    0.0004: real time    0.0004
     EDDAV:  cpu time    0.1296: real time    0.1299
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0354: real time    0.0355
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.2106: real time    0.2114

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.2321176E-06  (-0.4979771E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6705015 magnetization 

 Broyden mixing:
  rms(total) = 0.47418E-05    rms(broyden)= 0.47411E-05
  rms(prec ) = 0.63218E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3814
  8.2363  7.2070  4.6125  3.7097  2.7708  2.4056  2.3075  1.8593  1.3472  1.3472
  1.2536  1.2536  1.0831  1.0214  1.0214  0.9781  0.9813  0.9813  0.8691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.04366034
  Ewald energy   TEWEN  =      4149.05874171
  -Hartree energ DENC   =     -4857.23701924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81722899
  PAW double counting   =      1740.03395527    -1744.23503872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.86099815
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00285352 eV

  energy without entropy =      -41.00285352  energy(sigma->0) =      -41.00285352


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




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0407
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1269: real time    0.1274
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0351: real time    0.0352
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.2076: real time    0.2085

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.1779479E-06  (-0.5619400E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6705029 magnetization 

 Broyden mixing:
  rms(total) = 0.89792E-05    rms(broyden)= 0.89791E-05
  rms(prec ) = 0.97223E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4220
  8.2955  7.5067  5.1560  4.1821  2.9626  2.5224  2.5224  1.9105  1.4458  1.4458
  1.4300  1.1747  1.1747  0.9930  0.9930  1.0239  1.0239  0.9248  0.8764  0.8764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.04366034
  Ewald energy   TEWEN  =      4149.05874171
  -Hartree energ DENC   =     -4857.23733672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81722347
  PAW double counting   =      1740.03218142    -1744.23326690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.86067330
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00285370 eV

  energy without entropy =      -41.00285370  energy(sigma->0) =      -41.00285370


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




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0410
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1195: real time    0.1198
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0352: real time    0.0352
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.2004: real time    0.2011

 eigenvalue-minimisations  :   330
 total energy-change (2. order) :-0.1045059E-06  (-0.2930264E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6705020 magnetization 

 Broyden mixing:
  rms(total) = 0.69699E-05    rms(broyden)= 0.69696E-05
  rms(prec ) = 0.74429E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4869
  8.7606  7.5707  6.0753  4.3011  3.2450  2.6498  2.4392  1.9561  1.8313  1.8313
  1.2693  1.2693  1.2199  1.2199  1.0292  1.0292  1.0447  0.9344  0.9344  0.8547
  0.7594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.04366034
  Ewald energy   TEWEN  =      4149.05874171
  -Hartree energ DENC   =     -4857.23776152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81722826
  PAW double counting   =      1740.02921739    -1744.23030381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.86025246
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00285381 eV

  energy without entropy =      -41.00285381  energy(sigma->0) =      -41.00285381


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0411
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1209: real time    0.1212
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0351: real time    0.0352
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.2017: real time    0.2025

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.3574246E-07  (-0.6917470E-10)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6705014 magnetization 

 Broyden mixing:
  rms(total) = 0.12545E-05    rms(broyden)= 0.12543E-05
  rms(prec ) = 0.13622E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5114
  8.9211  8.0976  6.4116  4.5633  3.3554  2.8728  2.4211  2.4211  1.8748  1.4354
  1.4354  1.4071  1.2332  1.2332  1.0272  1.0272  1.0263  0.9578  0.9578  0.8646
  0.8530  0.8530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.04366034
  Ewald energy   TEWEN  =      4149.05874171
  -Hartree energ DENC   =     -4857.23777581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81722813
  PAW double counting   =      1740.03116497    -1744.23224675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.86024271
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00285384 eV

  energy without entropy =      -41.00285384  energy(sigma->0) =      -41.00285384


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0410
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1212: real time    0.1215
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1635: real time    0.1642

 eigenvalue-minimisations  :   342
 total energy-change (2. order) :-0.6209575E-08  (-0.1529259E-10)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6705014 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.04366034
  Ewald energy   TEWEN  =      4149.05874171
  -Hartree energ DENC   =     -4857.23769568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81722640
  PAW double counting   =      1740.03206028    -1744.23314086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.86032232
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00285385 eV

  energy without entropy =      -41.00285385  energy(sigma->0) =      -41.00285385


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




 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 -60.4735       2 -60.4735       3 -41.5665       4 -41.5665       5 -73.1675
       6 -73.1675
 
 
 
 E-fermi :  -4.8023     XC(G=0):  -2.6391     alpha+bet : -2.1808


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.3099      2.00000
      2     -21.3776      2.00000
      3     -18.0346      2.00000
      4     -14.6756      2.00000
      5     -10.5777      2.00000
      6     -10.2491      2.00000
      7      -6.9221      2.00000
      8      -6.9211      2.00000
      9      -5.8592      2.00000
     10      -5.6846      2.00000
     11      -0.2755      0.00000
     12       1.5250      0.00000
     13       1.6864      0.00000
     14       2.6084      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9106      2.00000
      2     -22.8971      2.00000
      3     -15.9108      2.00000
      4     -14.2919      2.00000
      5     -11.5141      2.00000
      6      -9.8885      2.00000
      7      -8.7249      2.00000
      8      -7.6061      2.00000
      9      -5.4802      2.00000
     10      -5.1258      2.00000
     11       0.1133      0.00000
     12       1.3264      0.00000
     13       2.1770      0.00000
     14       2.8480      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7343      2.00000
      2     -24.7343      2.00000
      3     -13.3442      2.00000
      4     -13.3442      2.00000
      5     -12.0594      2.00000
      6     -12.0594      2.00000
      7      -8.8908      2.00000
      8      -8.8908      2.00000
      9      -4.9675      2.00000
     10      -4.9675      2.00000
     11       0.8904      0.00000
     12       0.8904      0.00000
     13       2.5070      0.00000
     14       2.5070      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -25.9189      2.00000
      2     -21.0714      2.00000
      3     -17.7462      2.00000
      4     -14.2996      2.00000
      5     -11.9985      2.00000
      6     -10.2395      2.00000
      7      -8.6358      2.00000
      8      -7.6717      2.00000
      9      -5.6260      2.00000
     10      -5.4808      2.00000
     11       0.1077      0.00000
     12       2.1715      0.00000
     13       2.9087      0.00000
     14       2.9769      0.00000

 k-point     5 :       0.2500    0.1429    0.0000
  band No.  band energies     occupation 
      1     -25.5228      2.00000
      2     -22.5476      2.00000
      3     -15.7646      2.00000
      4     -13.9326      2.00000
      5     -11.6341      2.00000
      6     -11.0615      2.00000
      7      -9.9684      2.00000
      8      -8.2485      2.00000
      9      -5.2445      2.00000
     10      -5.0918      2.00000
     11       0.4432      0.00000
     12       2.2765      0.00000
     13       2.5839      0.00000
     14       3.0068      0.00000

 k-point     6 :       0.5000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -24.3577      2.00000
      2     -24.3577      2.00000
      3     -13.2145      2.00000
      4     -13.2145      2.00000
      5     -12.1481      2.00000
      6     -12.1481      2.00000
      7     -10.1391      2.00000
      8     -10.1391      2.00000
      9      -4.8476      2.00000
     10      -4.8476      2.00000
     11       1.2498      0.00000
     12       1.2498      0.00000
     13       3.7248      0.00000
     14       3.7248      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -24.7656      2.00000
      2     -20.3706      2.00000
      3     -17.2238      2.00000
      4     -14.3942      2.00000
      5     -13.3225      2.00000
      6     -11.5944      2.00000
      7      -9.7738      2.00000
      8      -9.5965      2.00000
      9      -5.6316      2.00000
     10      -4.9307      2.00000
     11       0.9952      0.00000
     12       3.1451      0.00000
     13       3.3741      0.00000
     14       3.9913      0.00000

 k-point     8 :       0.2500    0.2857    0.0000
  band No.  band energies     occupation 
      1     -24.3829      2.00000
      2     -21.5978      2.00000
      3     -16.3041      2.00000
      4     -13.4405      2.00000
      5     -13.2028      2.00000
      6     -12.4410      2.00000
      7     -10.4711      2.00000
      8      -9.1741      2.00000
      9      -5.3022      2.00000
     10      -4.9119      2.00000
     11       1.0195      0.00000
     12       2.5943      0.00000
     13       3.2103      0.00000
     14       4.1803      0.00000

 k-point     9 :       0.5000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -23.2688      2.00000
      2     -23.2688      2.00000
      3     -14.9125      2.00000
      4     -14.9125      2.00000
      5     -11.7827      2.00000
      6     -11.7827      2.00000
      7     -10.5964      2.00000
      8     -10.5964      2.00000
      9      -4.9354      2.00000
     10      -4.9354      2.00000
     11       1.7139      0.00000
     12       1.7139      0.00000
     13       3.6765      0.00000
     14       3.6765      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -22.9421      2.00000
      2     -20.8740      2.00000
      3     -16.8314      2.00000
      4     -14.7937      2.00000
      5     -13.9878      2.00000
      6     -11.9910      2.00000
      7     -11.4003      2.00000
      8     -10.0305      2.00000
      9      -5.5020      2.00000
     10      -4.9225      2.00000
     11       2.2366      0.00000
     12       3.3046      0.00000
     13       4.9169      0.00000
     14       4.9638      0.00000

 k-point    11 :       0.2500    0.4286    0.0000
  band No.  band energies     occupation 
      1     -22.6150      2.00000
      2     -21.0077      2.00000
      3     -17.6613      2.00000
      4     -16.0640      2.00000
      5     -12.3344      2.00000
      6     -11.3414      2.00000
      7     -10.6025      2.00000
      8     -10.1901      2.00000
      9      -5.6136      2.00000
     10      -5.1513      2.00000
     11       1.8595      0.00000
     12       3.0734      0.00000
     13       3.6828      0.00000
     14       5.2919      0.00000

 k-point    12 :       0.5000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -21.7635      2.00000
      2     -21.7635      2.00000
      3     -17.4993      2.00000
      4     -17.4993      2.00000
      5     -10.7911      2.00000
      6     -10.7911      2.00000
      7     -10.2845      2.00000
      8     -10.2845      2.00000
      9      -5.5343      2.00000
     10      -5.5343      2.00000
     11       1.6130      0.00000
     12       1.6130      0.00000
     13       3.8974      0.00000
     14       3.8974      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
 10.343  13.758  -0.000  -0.004   0.000   0.000   0.013  -0.000
 13.758  18.300  -0.000  -0.006   0.000   0.000   0.017  -0.000
 -0.000  -0.000  -4.476  -0.000   0.000   8.765   0.000  -0.000
 -0.004  -0.006  -0.000  -4.469   0.000   0.000   8.752  -0.000
  0.000   0.000   0.000   0.000  -4.476  -0.000  -0.000   8.765
  0.000   0.000   8.765   0.000  -0.000 -19.311  -0.000   0.000
  0.013   0.017   0.000   8.752  -0.000  -0.000 -19.284   0.000
 -0.000  -0.000  -0.000  -0.000   8.765   0.000   0.000 -19.311
 total augmentation occupancy for first ion, spin component:           1
  7.275  -3.217   0.000  -0.079  -0.000   0.000  -0.035  -0.000
 -3.217   1.523   0.000   0.125   0.000   0.000   0.027   0.000
  0.000   0.000   1.505   0.000   0.000   0.137   0.000   0.000
 -0.079   0.125   0.000   1.562   0.000   0.000   0.125   0.000
 -0.000   0.000  -0.000   0.000   1.505   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    0.0374: real time    0.0375
    FORLOC:  cpu time    0.0049: real time    0.0049
    FORNL :  cpu time    0.0088: real time    0.0088
    STRESS:  cpu time    0.0811: real time    0.0817
    FORCOR:  cpu time    0.0450: real time    0.0452
    FORHAR:  cpu time    0.0127: real time    0.0130
    MIXING:  cpu time    0.0035: real time    0.0035
    OFIELD:  cpu time    0.0001: real time    0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.41955

 E6    (eV) :    -0.3041
 E8    (eV) :    -0.1155
 % E8        : 27.52
    FORVDW:  cpu time    0.0296: real time    0.0314

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.04366     9.04366     9.04366
  Ewald    4798.53330  4798.50306 -5447.97823     0.00000    -0.00000     0.02535
  Hartree  4796.75553  4796.74392 -4736.26177    -0.00000     0.00000     0.00591
  E(xc)     -79.30748   -79.30756   -80.32300    -0.00000     0.00000     0.00011
  Local   -9819.21542 -9819.18931  9922.06103    -0.00000     0.00000    -0.02948
  n-local   -34.93991   -34.93970   -43.22694     0.18834     0.11711    -0.00064
  augment     1.15374     1.15401     2.45199     0.00000     0.00000    -0.00000
  Kinetic   327.37861   327.37930   373.41678    -2.05228    -1.02258     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42047    -0.42047    -0.04631    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.01845    -1.03309    -0.86278     0.00000     0.00000     0.00124
  in kB      -8.28626    -8.40535    -7.01969     0.00000     0.00000     0.01013
  external pressure =       -7.90 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      196.92
      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 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     4.129367352  2.384390116 20.000000000     0.242167847  0.419394458  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.286E-01 -.145E-08 -.116E+03   0.243E-01 0.334E-07 0.120E+03   0.443E-02 0.975E-17 -.471E+01   -.951E-07 -.628E-14 -.360E-05
   -.286E-01 -.264E-07 -.116E+03   0.244E-01 -.334E-07 0.120E+03   0.443E-02 -.853E-17 -.471E+01   -.951E-07 0.518E-14 -.360E-05
   -.396E-04 -.360E-10 -.151E+03   0.163E-03 0.947E-09 0.156E+03   0.187E-03 0.638E-18 -.509E+01   -.116E-07 -.385E-15 0.292E-05
   -.308E-04 -.107E-07 -.151E+03   0.162E-03 -.947E-09 0.156E+03   0.187E-03 0.693E-18 -.509E+01   -.116E-07 0.363E-15 0.292E-05
   0.239E-01 -.829E-09 0.245E+03   -.245E-01 0.349E-07 -.276E+03   0.305E-03 -.628E-17 0.315E+02   -.484E-06 0.163E-14 -.423E-06
   0.239E-01 -.834E-07 0.245E+03   -.245E-01 -.349E-07 -.276E+03   0.305E-03 -.589E-17 0.315E+02   -.484E-06 -.965E-15 -.423E-06
 -----------------------------------------------------------------------------------------------
   -.955E-02 -.123E-06 -.434E+02   0.631E-15 -.319E-14 0.000E+00   0.984E-02 -.961E-17 0.434E+02   -.118E-05 -.451E-15 -.220E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.56291      0.00000      1.68468         0.000111     -0.000000     -0.723943
      1.49823      1.19220      1.68468         0.000111     -0.000000     -0.723943
      3.56289      0.00000      2.81873         0.000266      0.000000     -0.012965
      1.49821      1.19220      2.81873         0.000266      0.000000     -0.012965
      2.18645      0.00000      1.17515        -0.000377      0.000000      0.736908
      0.12176      1.19220      1.17515        -0.000377      0.000000      0.736908
 -----------------------------------------------------------------------------------
    total drift:                                0.000291     -0.000000     -0.000264


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.42240263 eV

  energy  without entropy=      -41.42240263  energy(sigma->0) =      -41.42240263
  enthalpy is  TOTEN    =       -41.42227972 eV   P V=        0.00012291



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


    POTLOK:  cpu time    0.0430: real time    0.0433


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


     LOOP+:  cpu time    6.2269: real time    6.2667
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    45400. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3052. kBytes
   fftplans  :       3781. kBytes
   grid      :       6844. kBytes
   one-center:          3. kBytes
   wavefun   :       1720. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        6.970
                            User time (sec):        6.733
                          System time (sec):        0.237
                         Elapsed time (sec):        7.046
  
                   Maximum memory used (kb):       80516.
                   Average memory used (kb):           0.
  
                          Minor page faults:        21584
                          Major page faults:            0
                 Voluntary context switches:         1369
