 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  19:01:29
 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  0.077-   3 1.13   5 1.47   6 1.47   6 1.47
   2  0.363  0.500  0.077-   4 1.13   6 1.47   5 1.47   5 1.47
   3  0.863  0.000  0.128-   1 1.13
   4  0.363  0.500  0.128-   2 1.13
   5  0.529  0.000  0.053-   1 1.47   2 1.47   2 1.47
   6  0.029  0.500  0.053-   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  =     9.2266780738
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -2.3843901157,   0.0000000000)
 A2 = (  -4.1293673515,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -22.0000000000)


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  =     9.2266780738
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -22.0000000000)
 
   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  =     9.2266780738
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -22.0000000000)
 
   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     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     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 = 201600
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11651
   dimension x,y,z NGX =    40 NGY =   24 NGZ =  210
   dimension x,y,z NGXF=    80 NGYF=   48 NGZF=  420
   support grid    NGXF=    80 NGYF=   48 NGZF=  420
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.10, 16.73, 15.87 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.21, 33.47, 31.74 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 50.74*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.               =      36.10       243.63
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.739929  1.398264  7.449130  0.547496
  Thomas-Fermi vector in A             =   1.834210
 
 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 :      216.61
      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 22.000000000     0.000000000  0.000000000  0.045454545

  length of vectors
     4.129367352  2.384390116 22.000000000     0.242167847  0.419394458  0.045454545


 
 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  0.07657657
   0.36282268  0.50000000  0.07657657
   0.86281849  0.00000000  0.12812411
   0.36281846  0.50000000  0.12812411
   0.52948679  0.00000000  0.05341570
   0.02948679  0.50000000  0.05341570
 
 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:   11153
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:   11183
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:   11172
 k-point  4 :   0.0000 0.1429 0.0000  plane waves:   11175
 k-point  5 :   0.2500 0.1429 0.0000  plane waves:   11168
 k-point  6 :   0.5000 0.1429 0.0000  plane waves:   11160
 k-point  7 :   0.0000 0.2857 0.0000  plane waves:   11133
 k-point  8 :   0.2500 0.2857 0.0000  plane waves:   11131
 k-point  9 :   0.5000 0.2857 0.0000  plane waves:   11122
 k-point 10 :   0.0000 0.4286 0.0000  plane waves:   11145
 k-point 11 :   0.2500 0.4286 0.0000  plane waves:   11084
 k-point 12 :   0.5000 0.4286 0.0000  plane waves:   10984

 maximum and minimum number of plane-waves per node :      1435     1366

 maximum number of plane-waves:     11183
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    5   IZMAX=   50
   IXMIN=  -10   IYMIN=   -5   IZMIN=  -50


 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    47011. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3446. kBytes
   fftplans  :       4138. kBytes
   grid      :       7484. kBytes
   one-center:          3. kBytes
   wavefun   :       1940. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 11   NGZ =101
  (NGX  = 80   NGY  = 48   NGZ  =420)
  gives a total of  21109 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          768 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.295
 Maximum number of real-space cells 4x 6x 1
 Maximum number of reciprocal cells 2x 1x 9

    FEWALD:  cpu time    0.0014: real time    0.0014


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


    POTLOK:  cpu time    0.0533: real time    0.0559
    SETDIJ:  cpu time    0.0007: real time    0.0008
     EDDAV:  cpu time    0.1570: real time    0.1598
       DOS:  cpu time    0.0003: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.2113: real time    0.2170

 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.2155038E+03  (-0.9289356E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.22150940
  Ewald energy   TEWEN  =      4757.68472859
  -Hartree energ DENC   =     -5410.21168662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36771860
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -57.39653963
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       215.50381126 eV

  energy without entropy =      215.50381126  energy(sigma->0) =      215.50381126


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




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


     EDDAV:  cpu time    0.2080: real time    0.2085
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2081: real time    0.2086

 eigenvalue-minimisations  :   582
 total energy-change (2. order) :-0.2265170E+03  (-0.2064578E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.22150940
  Ewald energy   TEWEN  =      4757.68472859
  -Hartree energ DENC   =     -5410.21168662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36771860
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -283.91353611
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.01318522 eV

  energy without entropy =      -11.01318522  energy(sigma->0) =      -11.01318522


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




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


     EDDAV:  cpu time    0.1530: real time    0.1535
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1531: real time    0.1536

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3121717E+02  (-0.3115367E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.22150940
  Ewald energy   TEWEN  =      4757.68472859
  -Hartree energ DENC   =     -5410.21168662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36771860
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -315.13070526
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.23035437 eV

  energy without entropy =      -42.23035437  energy(sigma->0) =      -42.23035437


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




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


     EDDAV:  cpu time    0.1799: real time    0.1806
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1800: real time    0.1807

 eigenvalue-minimisations  :   490
 total energy-change (2. order) :-0.8022944E+00  (-0.7988491E+00)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.22150940
  Ewald energy   TEWEN  =      4757.68472859
  -Hartree energ DENC   =     -5410.21168662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36771860
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -315.93299968
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.03264879 eV

  energy without entropy =      -43.03264879  energy(sigma->0) =      -43.03264879


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




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


     EDDAV:  cpu time    0.1717: real time    0.1723
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0424: real time    0.0430
    MIXING:  cpu time    0.0031: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.2173: real time    0.2188

 eigenvalue-minimisations  :   454
 total energy-change (2. order) :-0.1735064E-01  (-0.1733640E-01)
 number of electron      20.0000002 magnetization 
 augmentation part        0.7579271 magnetization 

 Broyden mixing:
  rms(total) = 0.10294E+01    rms(broyden)= 0.10293E+01
  rms(prec ) = 0.10825E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.22150940
  Ewald energy   TEWEN  =      4757.68472859
  -Hartree energ DENC   =     -5410.21168662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36771860
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -315.95035032
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.04999943 eV

  energy without entropy =      -43.04999943  energy(sigma->0) =      -43.04999943


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




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


    POTLOK:  cpu time    0.0433: real time    0.0437
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1908: real time    0.1913
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0451: real time    0.0452
    MIXING:  cpu time    0.0037: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.2843: real time    0.2853

 eigenvalue-minimisations  :   524
 total energy-change (2. order) : 0.1664669E+01  (-0.3586515E+00)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6851109 magnetization 

 Broyden mixing:
  rms(total) = 0.54880E+00    rms(broyden)= 0.54880E+00
  rms(prec ) = 0.56878E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6218
  1.6218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.22150940
  Ewald energy   TEWEN  =      4757.68472859
  -Hartree energ DENC   =     -5433.55247658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.63106952
  PAW double counting   =       989.72449665     -993.63082837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -291.84044587
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.38533037 eV

  energy without entropy =      -41.38533037  energy(sigma->0) =      -41.38533037


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




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


    POTLOK:  cpu time    0.0442: real time    0.0444
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1740: real time    0.1744
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0393: real time    0.0394
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.2617: real time    0.2626

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.3521133E+00  (-0.8505381E-01)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6724032 magnetization 

 Broyden mixing:
  rms(total) = 0.21912E+00    rms(broyden)= 0.21912E+00
  rms(prec ) = 0.22468E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7059
  1.1419  2.2699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.22150940
  Ewald energy   TEWEN  =      4757.68472859
  -Hartree energ DENC   =     -5449.16993679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.49578119
  PAW double counting   =      1419.79890769    -1423.93524853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -276.50557494
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.03321712 eV

  energy without entropy =      -41.03321712  energy(sigma->0) =      -41.03321712


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




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


    POTLOK:  cpu time    0.0433: real time    0.0437
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1773: real time    0.1777
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0392: real time    0.0393
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.2637: real time    0.2646

 eigenvalue-minimisations  :   474
 total energy-change (2. order) : 0.2943541E-01  (-0.8142456E-02)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6724469 magnetization 

 Broyden mixing:
  rms(total) = 0.60847E-01    rms(broyden)= 0.60847E-01
  rms(prec ) = 0.64720E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6882
  2.4130  1.1333  1.5184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.22150940
  Ewald energy   TEWEN  =      4757.68472859
  -Hartree energ DENC   =     -5454.66056940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.79017306
  PAW double counting   =      1682.97239547    -1687.18582737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -271.20280775
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00378171 eV

  energy without entropy =      -41.00378171  energy(sigma->0) =      -41.00378171


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




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


    POTLOK:  cpu time    0.0432: real time    0.0436
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1882: real time    0.1886
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0391: real time    0.0392
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.2743: real time    0.2753

 eigenvalue-minimisations  :   510
 total energy-change (2. order) : 0.4633884E-02  (-0.1430673E-02)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6706223 magnetization 

 Broyden mixing:
  rms(total) = 0.15239E-01    rms(broyden)= 0.15239E-01
  rms(prec ) = 0.20143E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6142
  2.4878  1.8797  1.0446  1.0446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.22150940
  Ewald energy   TEWEN  =      4757.68472859
  -Hartree energ DENC   =     -5456.00564850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80902678
  PAW double counting   =      1735.68218337    -1739.89172287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.87584088
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99914783 eV

  energy without entropy =      -40.99914783  energy(sigma->0) =      -40.99914783


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




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


    POTLOK:  cpu time    0.0432: real time    0.0435
    SETDIJ:  cpu time    0.0036: real time    0.0036
     EDDAV:  cpu time    0.1733: real time    0.1738
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0392: real time    0.0392
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.2619: real time    0.2629

 eigenvalue-minimisations  :   468
 total energy-change (2. order) : 0.5941900E-03  (-0.1295808E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6711972 magnetization 

 Broyden mixing:
  rms(total) = 0.65405E-02    rms(broyden)= 0.65405E-02
  rms(prec ) = 0.12214E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6406
  2.2446  2.2446  1.0744  1.0744  1.5647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.22150940
  Ewald energy   TEWEN  =      4757.68472859
  -Hartree energ DENC   =     -5456.89345850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80405503
  PAW double counting   =      1745.48786076    -1749.69210993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -268.98775526
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99855364 eV

  energy without entropy =      -40.99855364  energy(sigma->0) =      -40.99855364


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




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


    POTLOK:  cpu time    0.0433: real time    0.0436
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1678: real time    0.1683
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0392: real time    0.0393
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.2543: real time    0.2552

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.1990298E-03  (-0.2718766E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6710433 magnetization 

 Broyden mixing:
  rms(total) = 0.57947E-02    rms(broyden)= 0.57946E-02
  rms(prec ) = 0.81073E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6989
  2.9296  2.5564  1.5843  1.0795  1.0217  1.0217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.22150940
  Ewald energy   TEWEN  =      4757.68472859
  -Hartree energ DENC   =     -5458.79536343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80940371
  PAW double counting   =      1739.87827225    -1744.08083788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.09308159
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99875267 eV

  energy without entropy =      -40.99875267  energy(sigma->0) =      -40.99875267


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




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


    POTLOK:  cpu time    0.0434: real time    0.0437
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1765: real time    0.1769
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0390: real time    0.0390
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.2629: real time    0.2638

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.3252730E-03  (-0.4990906E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6705251 magnetization 

 Broyden mixing:
  rms(total) = 0.30348E-02    rms(broyden)= 0.30347E-02
  rms(prec ) = 0.46129E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9003
  3.4353  2.8349  2.1800  1.7678  0.9674  1.0583  1.0583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.22150940
  Ewald energy   TEWEN  =      4757.68472859
  -Hartree energ DENC   =     -5459.69022836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81427636
  PAW double counting   =      1741.93547222    -1746.13663983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.20481260
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99907794 eV

  energy without entropy =      -40.99907794  energy(sigma->0) =      -40.99907794


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




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


    POTLOK:  cpu time    0.0438: real time    0.0441
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1580: real time    0.1584
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0397: real time    0.0398
    MIXING:  cpu time    0.0032: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.2459: real time    0.2468

 eigenvalue-minimisations  :   390
 total energy-change (2. order) :-0.1006451E-02  (-0.3214664E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6704492 magnetization 

 Broyden mixing:
  rms(total) = 0.22285E-02    rms(broyden)= 0.22285E-02
  rms(prec ) = 0.28170E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8982
  4.5606  2.5815  2.1773  0.9476  1.3455  1.3455  1.1139  1.1139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.22150940
  Ewald energy   TEWEN  =      4757.68472859
  -Hartree energ DENC   =     -5460.55927861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81508679
  PAW double counting   =      1739.48574980    -1743.68573219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.33876445
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00008439 eV

  energy without entropy =      -41.00008439  energy(sigma->0) =      -41.00008439


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




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


    POTLOK:  cpu time    0.0441: real time    0.0445
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1798: real time    0.1803
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.2690: real time    0.2699

 eigenvalue-minimisations  :   438
 total energy-change (2. order) :-0.2928358E-03  (-0.9330333E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6703781 magnetization 

 Broyden mixing:
  rms(total) = 0.11203E-02    rms(broyden)= 0.11203E-02
  rms(prec ) = 0.16067E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1542
  6.3424  2.8846  2.4594  2.0217  1.2565  1.2565  0.9810  1.0928  1.0928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.22150940
  Ewald energy   TEWEN  =      4757.68472859
  -Hartree energ DENC   =     -5460.93048177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81689955
  PAW double counting   =      1739.42456284    -1743.62554901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.96866311
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00037723 eV

  energy without entropy =      -41.00037723  energy(sigma->0) =      -41.00037723


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




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


    POTLOK:  cpu time    0.0448: real time    0.0451
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1732: real time    0.1736
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0391: real time    0.0392
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.2614: real time    0.2622

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.3681809E-03  (-0.4706428E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6704956 magnetization 

 Broyden mixing:
  rms(total) = 0.61415E-03    rms(broyden)= 0.61414E-03
  rms(prec ) = 0.81971E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1252
  6.5419  3.2424  2.5338  2.0181  1.5598  1.1536  1.1536  0.9518  1.0485  1.0485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.22150940
  Ewald energy   TEWEN  =      4757.68472859
  -Hartree energ DENC   =     -5461.16999472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81456868
  PAW double counting   =      1739.78852066    -1743.98954031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.72715398
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00074541 eV

  energy without entropy =      -41.00074541  energy(sigma->0) =      -41.00074541


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




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


    POTLOK:  cpu time    0.0445: real time    0.0449
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1799: real time    0.1803
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0394: real time    0.0395
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.2684: real time    0.2694

 eigenvalue-minimisations  :   470
 total energy-change (2. order) :-0.9878439E-04  (-0.6417486E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6704241 magnetization 

 Broyden mixing:
  rms(total) = 0.35709E-03    rms(broyden)= 0.35709E-03
  rms(prec ) = 0.49806E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3200
  7.6855  4.0126  2.6222  2.6222  1.9006  1.1977  1.1977  1.2625  0.9361  1.0412
  1.0412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.22150940
  Ewald energy   TEWEN  =      4757.68472859
  -Hartree energ DENC   =     -5461.29830744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81555036
  PAW double counting   =      1740.04862730    -1744.24974488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.59982380
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00084419 eV

  energy without entropy =      -41.00084419  energy(sigma->0) =      -41.00084419


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




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


    POTLOK:  cpu time    0.0438: real time    0.0441
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1712: real time    0.1716
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0392: real time    0.0393
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.2583: real time    0.2592

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.8270670E-04  (-0.7146511E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6704194 magnetization 

 Broyden mixing:
  rms(total) = 0.20420E-03    rms(broyden)= 0.20420E-03
  rms(prec ) = 0.25582E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2961
  7.7385  4.6515  2.8390  2.5232  1.9318  1.4793  1.1838  1.1838  1.0140  1.0140
  0.9971  0.9971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.22150940
  Ewald energy   TEWEN  =      4757.68472859
  -Hartree energ DENC   =     -5461.37034460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81578258
  PAW double counting   =      1739.94076440    -1744.14158536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.52839819
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00092690 eV

  energy without entropy =      -41.00092690  energy(sigma->0) =      -41.00092690


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




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


    POTLOK:  cpu time    0.0436: real time    0.0440
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1632: real time    0.1637
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0391: real time    0.0393
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.2502: real time    0.2511

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2239335E-04  (-0.1354414E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6704254 magnetization 

 Broyden mixing:
  rms(total) = 0.13479E-03    rms(broyden)= 0.13479E-03
  rms(prec ) = 0.16852E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3986
  7.9955  5.4448  3.1406  2.5680  2.5680  1.9065  1.2310  1.2310  1.1809  1.0538
  1.0538  0.9244  0.8832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.22150940
  Ewald energy   TEWEN  =      4757.68472859
  -Hartree energ DENC   =     -5461.39411493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81589559
  PAW double counting   =      1739.98198265    -1744.18281508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.50475179
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00094929 eV

  energy without entropy =      -41.00094929  energy(sigma->0) =      -41.00094929


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




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


    POTLOK:  cpu time    0.0439: real time    0.0443
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1787: real time    0.1792
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0391: real time    0.0392
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.2658: real time    0.2667

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.2026817E-04  (-0.2355053E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6704361 magnetization 

 Broyden mixing:
  rms(total) = 0.10514E-03    rms(broyden)= 0.10514E-03
  rms(prec ) = 0.11714E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3806
  8.3487  5.4568  3.4690  2.7067  2.3184  1.9770  1.5216  1.2444  1.2444  1.0566
  1.0566  1.0620  0.9732  0.8933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.22150940
  Ewald energy   TEWEN  =      4757.68472859
  -Hartree energ DENC   =     -5461.41871865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81592224
  PAW double counting   =      1739.90032898    -1744.10124323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.48011316
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00096956 eV

  energy without entropy =      -41.00096956  energy(sigma->0) =      -41.00096956


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




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


    POTLOK:  cpu time    0.0436: real time    0.0439
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1831: real time    0.1836
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0391: real time    0.0392
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.2702: real time    0.2711

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.3954270E-05  (-0.1949263E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6704278 magnetization 

 Broyden mixing:
  rms(total) = 0.43691E-04    rms(broyden)= 0.43691E-04
  rms(prec ) = 0.51196E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4564
  8.7150  5.9432  4.2557  2.8140  2.3643  2.3643  1.8104  1.2746  1.2746  1.1292
  1.0512  1.0512  0.9497  0.9247  0.9247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.22150940
  Ewald energy   TEWEN  =      4757.68472859
  -Hartree energ DENC   =     -5461.42630098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81597861
  PAW double counting   =      1739.86889850    -1744.06980088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.47260303
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00097351 eV

  energy without entropy =      -41.00097351  energy(sigma->0) =      -41.00097351


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




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


    POTLOK:  cpu time    0.0451: real time    0.0455
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.1363: real time    0.1367
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0391: real time    0.0393
    MIXING:  cpu time    0.0032: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.2245: real time    0.2254

 eigenvalue-minimisations  :   324
 total energy-change (2. order) :-0.3006027E-05  (-0.1229477E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6704283 magnetization 

 Broyden mixing:
  rms(total) = 0.19907E-04    rms(broyden)= 0.19907E-04
  rms(prec ) = 0.23317E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4999
  8.7675  6.7097  4.3408  3.1232  2.5512  2.4699  1.9676  1.4771  1.2568  1.2568
  1.0685  1.0685  1.0357  1.0357  0.9514  0.9188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.22150940
  Ewald energy   TEWEN  =      4757.68472859
  -Hartree energ DENC   =     -5461.43218685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81599425
  PAW double counting   =      1739.90128163    -1744.10217228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.46674754
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00097652 eV

  energy without entropy =      -41.00097652  energy(sigma->0) =      -41.00097652


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




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


    POTLOK:  cpu time    0.0436: real time    0.0440
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1547: real time    0.1550
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0393: real time    0.0394
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.2422: real time    0.2431

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.9965697E-06  (-0.4504261E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6704259 magnetization 

 Broyden mixing:
  rms(total) = 0.29886E-04    rms(broyden)= 0.29886E-04
  rms(prec ) = 0.31480E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5317
  8.9059  6.9455  4.6903  3.1389  2.8971  2.4786  2.3376  1.8970  1.2474  1.2474
  1.1532  1.1532  1.0431  1.0431  0.9112  0.9752  0.9752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.22150940
  Ewald energy   TEWEN  =      4757.68472859
  -Hartree energ DENC   =     -5461.43384233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81601820
  PAW double counting   =      1739.91497208    -1744.11584745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.46513228
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00097752 eV

  energy without entropy =      -41.00097752  energy(sigma->0) =      -41.00097752


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




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


    POTLOK:  cpu time    0.0437: real time    0.0441
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1424: real time    0.1427
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0393: real time    0.0394
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.2299: real time    0.2307

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.1985043E-06  (-0.1078358E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6704281 magnetization 

 Broyden mixing:
  rms(total) = 0.53877E-05    rms(broyden)= 0.53867E-05
  rms(prec ) = 0.60314E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4437
  8.9543  7.0445  4.8552  3.2509  2.8154  2.5077  2.2127  1.8941  1.2408  1.2408
  1.2584  1.0505  1.0505  1.0506  1.0506  0.9796  0.8904  0.6401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.22150940
  Ewald energy   TEWEN  =      4757.68472859
  -Hartree energ DENC   =     -5461.43471543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81601600
  PAW double counting   =      1739.91047681    -1744.11135969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.46424966
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00097772 eV

  energy without entropy =      -41.00097772  energy(sigma->0) =      -41.00097772


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




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


    POTLOK:  cpu time    0.0437: real time    0.0441
    SETDIJ:  cpu time    0.0045: real time    0.0045
     EDDAV:  cpu time    0.1462: real time    0.1466
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0392: real time    0.0392
    MIXING:  cpu time    0.0033: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.2371: real time    0.2379

 eigenvalue-minimisations  :   354
 total energy-change (2. order) :-0.1225544E-07  (-0.1541911E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6704277 magnetization 

 Broyden mixing:
  rms(total) = 0.21441E-05    rms(broyden)= 0.21434E-05
  rms(prec ) = 0.28097E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3982
  9.0318  7.0038  4.9853  3.3232  2.8105  2.4765  1.9185  1.9185  1.4696  1.4696
  1.2252  1.2252  1.0586  1.0586  0.9464  0.9712  0.9712  0.8512  0.8512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.22150940
  Ewald energy   TEWEN  =      4757.68472859
  -Hartree energ DENC   =     -5461.43500176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81601890
  PAW double counting   =      1739.90939499    -1744.11027998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.46396415
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00097773 eV

  energy without entropy =      -41.00097773  energy(sigma->0) =      -41.00097773


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




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


    POTLOK:  cpu time    0.0438: real time    0.0442
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1356: real time    0.1359
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0393: real time    0.0394
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.2234: real time    0.2242

 eigenvalue-minimisations  :   324
 total energy-change (2. order) :-0.1859712E-07  (-0.6209414E-10)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6704282 magnetization 

 Broyden mixing:
  rms(total) = 0.24649E-05    rms(broyden)= 0.24648E-05
  rms(prec ) = 0.27038E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4254
  9.1433  7.1731  5.2022  3.7031  3.0393  2.6289  2.4086  2.0224  1.7544  1.2859
  1.2859  1.1558  1.1558  1.0251  1.0251  1.0309  1.0003  0.9348  0.9348  0.5994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.22150940
  Ewald energy   TEWEN  =      4757.68472859
  -Hartree energ DENC   =     -5461.43497785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81601872
  PAW double counting   =      1739.91030427    -1744.11118844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.46398873
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00097775 eV

  energy without entropy =      -41.00097775  energy(sigma->0) =      -41.00097775


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




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


    POTLOK:  cpu time    0.0444: real time    0.0448
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1310: real time    0.1314
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0392: real time    0.0393
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.2194: real time    0.2203

 eigenvalue-minimisations  :   306
 total energy-change (2. order) :-0.1148601E-07  (-0.4207117E-10)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6704280 magnetization 

 Broyden mixing:
  rms(total) = 0.13713E-05    rms(broyden)= 0.13712E-05
  rms(prec ) = 0.14851E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3738
  9.1504  7.1838  5.2480  3.7447  3.0885  2.5275  2.4777  1.9681  1.4818  1.4818
  1.4362  1.2122  1.2122  1.0573  1.0573  1.0947  1.0261  0.9119  0.9188  0.9188
  0.6517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.22150940
  Ewald energy   TEWEN  =      4757.68472859
  -Hartree energ DENC   =     -5461.43521056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81602268
  PAW double counting   =      1739.90748677    -1744.10837270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.46375823
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00097776 eV

  energy without entropy =      -41.00097776  energy(sigma->0) =      -41.00097776


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




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


    POTLOK:  cpu time    0.0446: real time    0.0450
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1509: real time    0.1514
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1966: real time    0.1974

 eigenvalue-minimisations  :   354
 total energy-change (2. order) :-0.1948365E-08  (-0.5851700E-11)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6704280 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.22150940
  Ewald energy   TEWEN  =      4757.68472859
  -Hartree energ DENC   =     -5461.43525446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81602290
  PAW double counting   =      1739.90774582    -1744.10863171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.46371459
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00097776 eV

  energy without entropy =      -41.00097776  energy(sigma->0) =      -41.00097776


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




 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 -60.6545       2 -60.6545       3 -41.7496       4 -41.7496       5 -73.3473
       6 -73.3473
 
 
 
 E-fermi :  -4.9588     XC(G=0):  -2.3994     alpha+bet : -1.9825


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.4899      2.00000
      2     -21.5576      2.00000
      3     -18.2147      2.00000
      4     -14.8570      2.00000
      5     -10.7595      2.00000
      6     -10.4291      2.00000
      7      -7.1021      2.00000
      8      -7.1011      2.00000
      9      -6.0402      2.00000
     10      -5.8633      2.00000
     11      -0.4841      0.00000
     12       1.3440      0.00000
     13       1.4223      0.00000
     14       2.2454      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0907      2.00000
      2     -23.0772      2.00000
      3     -16.0910      2.00000
      4     -14.4733      2.00000
      5     -11.6955      2.00000
      6     -10.0685      2.00000
      7      -8.9049      2.00000
      8      -7.7861      2.00000
      9      -5.6608      2.00000
     10      -5.3048      2.00000
     11      -0.0930      0.00000
     12       1.1427      0.00000
     13       1.9151      0.00000
     14       2.6414      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9144      2.00000
      2     -24.9144      2.00000
      3     -13.5258      2.00000
      4     -13.5258      2.00000
      5     -12.2392      2.00000
      6     -12.2392      2.00000
      7      -9.0708      2.00000
      8      -9.0708      2.00000
      9      -5.1472      2.00000
     10      -5.1472      2.00000
     11       0.6945      0.00000
     12       0.6945      0.00000
     13       2.3169      0.00000
     14       2.3169      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -26.0989      2.00000
      2     -21.2514      2.00000
      3     -17.9263      2.00000
      4     -14.4810      2.00000
      5     -12.1786      2.00000
      6     -10.4211      2.00000
      7      -8.8158      2.00000
      8      -7.8516      2.00000
      9      -5.8046      2.00000
     10      -5.6614      2.00000
     11      -0.0987      0.00000
     12       1.9088      0.00000
     13       2.7100      0.00000
     14       2.7263      0.00000

 k-point     5 :       0.2500    0.1429    0.0000
  band No.  band energies     occupation 
      1     -25.7028      2.00000
      2     -22.7277      2.00000
      3     -15.9447      2.00000
      4     -14.1140      2.00000
      5     -11.8146      2.00000
      6     -11.2424      2.00000
      7     -10.1484      2.00000
      8      -8.4284      2.00000
      9      -5.4248      2.00000
     10      -5.2707      2.00000
     11       0.2395      0.00000
     12       2.0889      0.00000
     13       2.3378      0.00000
     14       2.8049      0.00000

 k-point     6 :       0.5000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -24.5378      2.00000
      2     -24.5378      2.00000
      3     -13.3959      2.00000
      4     -13.3959      2.00000
      5     -12.3282      2.00000
      6     -12.3282      2.00000
      7     -10.3191      2.00000
      8     -10.3191      2.00000
      9      -5.0271      2.00000
     10      -5.0271      2.00000
     11       1.0536      0.00000
     12       1.0536      0.00000
     13       3.5115      0.00000
     14       3.5115      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -24.9456      2.00000
      2     -20.5506      2.00000
      3     -17.4041      2.00000
      4     -14.5742      2.00000
      5     -13.5040      2.00000
      6     -11.7742      2.00000
      7      -9.9557      2.00000
      8      -9.7765      2.00000
      9      -5.8100      2.00000
     10      -5.1104      2.00000
     11       0.7966      0.00000
     12       2.9637      0.00000
     13       3.1465      0.00000
     14       3.7676      0.00000

 k-point     8 :       0.2500    0.2857    0.0000
  band No.  band energies     occupation 
      1     -24.5629      2.00000
      2     -21.7778      2.00000
      3     -16.4843      2.00000
      4     -13.6215      2.00000
      5     -13.3828      2.00000
      6     -12.6214      2.00000
      7     -10.6526      2.00000
      8      -9.3541      2.00000
      9      -5.4809      2.00000
     10      -5.0914      2.00000
     11       0.8269      0.00000
     12       2.4042      0.00000
     13       3.0242      0.00000
     14       3.9246      0.00000

 k-point     9 :       0.5000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -23.4488      2.00000
      2     -23.4488      2.00000
      3     -15.0927      2.00000
      4     -15.0927      2.00000
      5     -11.9640      2.00000
      6     -11.9640      2.00000
      7     -10.7764      2.00000
      8     -10.7764      2.00000
      9      -5.1145      2.00000
     10      -5.1145      2.00000
     11       1.5248      0.00000
     12       1.5248      0.00000
     13       3.4882      0.00000
     14       3.4882      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -23.1221      2.00000
      2     -21.0540      2.00000
      3     -17.0116      2.00000
      4     -14.9740      2.00000
      5     -14.1678      2.00000
      6     -12.1712      2.00000
      7     -11.5814      2.00000
      8     -10.2122      2.00000
      9      -5.6806      2.00000
     10      -5.1015      2.00000
     11       2.0455      0.00000
     12       3.1222      0.00000
     13       4.7334      0.00000
     14       4.7774      0.00000

 k-point    11 :       0.2500    0.4286    0.0000
  band No.  band energies     occupation 
      1     -22.7950      2.00000
      2     -21.1877      2.00000
      3     -17.8414      2.00000
      4     -16.2442      2.00000
      5     -12.5145      2.00000
      6     -11.5228      2.00000
      7     -10.7825      2.00000
      8     -10.3718      2.00000
      9      -5.7922      2.00000
     10      -5.3302      2.00000
     11       1.6743      0.00000
     12       2.8909      0.00000
     13       3.4947      0.00000
     14       5.1038      0.00000

 k-point    12 :       0.5000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -21.9435      2.00000
      2     -21.9435      2.00000
      3     -17.6794      2.00000
      4     -17.6794      2.00000
      5     -10.9727      2.00000
      6     -10.9727      2.00000
      7     -10.4645      2.00000
      8     -10.4645      2.00000
      9      -5.7130      2.00000
     10      -5.7130      2.00000
     11       1.4315      0.00000
     12       1.4315      0.00000
     13       3.7102      0.00000
     14       3.7102      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
 10.354  13.773  -0.000  -0.004   0.000   0.000   0.013  -0.000
 13.773  18.320  -0.000  -0.006   0.000   0.000   0.017  -0.000
 -0.000  -0.000  -4.485  -0.000   0.000   8.784   0.000  -0.000
 -0.004  -0.006  -0.000  -4.478   0.000   0.000   8.771  -0.000
  0.000   0.000   0.000   0.000  -4.485  -0.000  -0.000   8.784
  0.000   0.000   8.784   0.000  -0.000 -19.348  -0.000   0.000
  0.013   0.017   0.000   8.771  -0.000  -0.000 -19.322   0.000
 -0.000  -0.000  -0.000  -0.000   8.784   0.000   0.000 -19.348
 total augmentation occupancy for first ion, spin component:           1
  7.275  -3.217   0.000  -0.078  -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
 -0.078   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    0.0398: real time    0.0399
    FORLOC:  cpu time    0.0052: real time    0.0052
    FORNL :  cpu time    0.0105: real time    0.0107
    STRESS:  cpu time    0.0948: real time    0.0953
    FORCOR:  cpu time    0.0522: real time    0.0524
    FORHAR:  cpu time    0.0145: real time    0.0145
    MIXING:  cpu time    0.0042: real time    0.0042
    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)   -0.41947

 E6    (eV) :    -0.3040
 E8    (eV) :    -0.1155
 % E8        : 27.53
    FORVDW:  cpu time    0.0277: real time    0.0298

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     8.22151     8.22151     8.22151
  Ewald    5407.15943  5407.12919 -6056.60421    -0.00000     0.00000     0.02535
  Hartree  5400.95639  5400.94477 -5340.46590    -0.00000     0.00000     0.00591
  E(xc)     -79.30620   -79.30628   -80.32186    -0.00000     0.00000     0.00011
  Local  -11031.22321-11031.19686 11135.71923    -0.00000     0.00000    -0.02941
  n-local   -34.93654   -34.93638   -43.22188     0.18834     0.11712    -0.00070
  augment     1.15359     1.15389     2.45180    -0.00000     0.00000     0.00001
  Kinetic   327.37350   327.37413   373.40954    -2.05238    -1.02301     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42039    -0.42039    -0.04597     0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.02193    -1.03643    -0.85774     0.00000     0.00000     0.00126
  in kB      -7.55875    -7.66596    -6.34427     0.00000     0.00000     0.00933
  external pressure =       -7.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      216.61
      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 22.000000000     0.000000000  0.000000000  0.045454545

  length of vectors
     4.129367352  2.384390116 22.000000000     0.242167847  0.419394458  0.045454545


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.286E-01 -.145E-08 -.117E+03   0.243E-01 0.334E-07 0.121E+03   0.442E-02 -.753E-17 -.470E+01   0.119E-06 0.298E-14 -.494E-05
   -.286E-01 -.264E-07 -.117E+03   0.244E-01 -.334E-07 0.121E+03   0.442E-02 -.581E-17 -.470E+01   0.119E-06 -.153E-13 -.494E-05
   -.397E-04 -.360E-10 -.153E+03   0.163E-03 0.947E-09 0.158E+03   0.190E-03 -.620E-18 -.509E+01   0.108E-08 0.274E-15 -.501E-05
   -.308E-04 -.107E-07 -.153E+03   0.162E-03 -.947E-09 0.158E+03   0.190E-03 0.458E-18 -.509E+01   0.108E-08 -.102E-14 -.501E-05
   0.239E-01 -.829E-09 0.248E+03   -.245E-01 0.349E-07 -.279E+03   0.318E-03 -.322E-17 0.315E+02   0.371E-06 0.181E-13 -.287E-05
   0.239E-01 -.834E-07 0.248E+03   -.245E-01 -.349E-07 -.279E+03   0.318E-03 -.225E-17 0.315E+02   0.371E-06 0.898E-14 -.287E-05
 -----------------------------------------------------------------------------------------------
   -.959E-02 -.123E-06 -.435E+02   0.128E-13 -.122E-14 -.568E-13   0.986E-02 -.190E-16 0.435E+02   0.982E-06 0.140E-13 -.256E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.56291      0.00000      1.68468         0.000117      0.000000     -0.732227
      1.49823      1.19220      1.68468         0.000117     -0.000000     -0.732227
      3.56289      0.00000      2.81873         0.000271      0.000000     -0.009967
      1.49821      1.19220      2.81873         0.000271      0.000000     -0.009967
      2.18645      0.00000      1.17515        -0.000389     -0.000000      0.742194
      0.12176      1.19220      1.17515        -0.000389      0.000000      0.742194
 -----------------------------------------------------------------------------------
    total drift:                                0.000275     -0.000000     -0.000012


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.42044495 eV

  energy  without entropy=      -41.42044495  energy(sigma->0) =      -41.42044495
  enthalpy is  TOTEN    =       -41.42030975 eV   P V=        0.00013520



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


    POTLOK:  cpu time    0.0471: real time    0.0472


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


     LOOP+:  cpu time    6.7979: real time    6.8374
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    47011. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3446. kBytes
   fftplans  :       4138. kBytes
   grid      :       7484. kBytes
   one-center:          3. kBytes
   wavefun   :       1940. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        7.600
                            User time (sec):        7.377
                          System time (sec):        0.223
                         Elapsed time (sec):        7.679
  
                   Maximum memory used (kb):       84844.
                   Average memory used (kb):           0.
  
                          Minor page faults:        26053
                          Major page faults:            0
                 Voluntary context switches:         6097
