 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  19:01:32
 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  0.070-   3 1.13   5 1.47   6 1.47   6 1.47
   2  0.363  0.500  0.070-   4 1.13   6 1.47   5 1.47   5 1.47
   3  0.863  0.000  0.117-   1 1.13
   4  0.363  0.500  0.117-   2 1.13
   5  0.529  0.000  0.049-   1 1.47   2 1.47   2 1.47
   6  0.029  0.500  0.049-   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  =    10.0654669896
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -2.3843901157,   0.0000000000)
 A2 = (  -4.1293673515,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -24.0000000000)


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  =    10.0654669896
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -24.0000000000)
 
   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  =    10.0654669896
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -24.0000000000)
 
   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 = 215040
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11397
   dimension x,y,z NGX =    40 NGY =   24 NGZ =  224
   dimension x,y,z NGXF=    80 NGYF=   48 NGZF=  448
   support grid    NGXF=    80 NGYF=   48 NGZF=  448
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.10, 16.73, 15.52 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.21, 33.47, 31.03 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

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

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.   9.52  5.50 55.35*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.               =      39.38       265.78
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.718777  1.358291  7.029318  0.516640
  Thomas-Fermi vector in A             =   1.807802
 
 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 :      236.30
      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 24.000000000     0.000000000  0.000000000  0.041666667

  length of vectors
     4.129367352  2.384390116 24.000000000     0.242167847  0.419394458  0.041666667


 
 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  0.07019519
   0.36282268  0.50000000  0.07019519
   0.86281849  0.00000000  0.11744710
   0.36281846  0.50000000  0.11744710
   0.52948679  0.00000000  0.04896439
   0.02948679  0.50000000  0.04896439
 
 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:   12183
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:   12209
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:   12180
 k-point  4 :   0.0000 0.1429 0.0000  plane waves:   12173
 k-point  5 :   0.2500 0.1429 0.0000  plane waves:   12194
 k-point  6 :   0.5000 0.1429 0.0000  plane waves:   12180
 k-point  7 :   0.0000 0.2857 0.0000  plane waves:   12139
 k-point  8 :   0.2500 0.2857 0.0000  plane waves:   12153
 k-point  9 :   0.5000 0.2857 0.0000  plane waves:   12134
 k-point 10 :   0.0000 0.4286 0.0000  plane waves:   12149
 k-point 11 :   0.2500 0.4286 0.0000  plane waves:   12076
 k-point 12 :   0.5000 0.4286 0.0000  plane waves:   12016

 maximum and minimum number of plane-waves per node :      1548     1492

 maximum number of plane-waves:     12209
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    5   IZMAX=   55
   IXMIN=  -10   IYMIN=   -5   IZMIN=  -55


 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    48092. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3643. kBytes
   fftplans  :       4415. kBytes
   grid      :       7981. kBytes
   one-center:          3. kBytes
   wavefun   :       2050. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 11   NGZ =111
  (NGX  = 80   NGY  = 48   NGZ  =448)
  gives a total of  23199 points

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


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


 Maximum index for augmentation-charges          744 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.287
 Maximum number of real-space cells 4x 6x 1
 Maximum number of reciprocal cells 2x 1x 9

    FEWALD:  cpu time    0.0016: real time    0.0016


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


    POTLOK:  cpu time    0.0566: real time    0.0595
    SETDIJ:  cpu time    0.0006: real time    0.0008
     EDDAV:  cpu time    0.1550: real time    0.1582
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.2127: real time    0.2190

 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.2191698E+03  (-0.9048364E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53638362
  Ewald energy   TEWEN  =      5366.97465134
  -Hartree energ DENC   =     -6015.45847453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36774933
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00064286
  eigenvalues    EBANDS =       -57.08796368
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       219.16978413 eV

  energy without entropy =      219.17042699  energy(sigma->0) =      219.17010556


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




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


     EDDAV:  cpu time    0.2144: real time    0.2160
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2145: real time    0.2161

 eigenvalue-minimisations  :   572
 total energy-change (2. order) :-0.2268308E+03  (-0.2038922E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53638362
  Ewald energy   TEWEN  =      5366.97465134
  -Hartree energ DENC   =     -6015.45847453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36774933
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -283.91937579
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.66098512 eV

  energy without entropy =       -7.66098512  energy(sigma->0) =       -7.66098512


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




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


     EDDAV:  cpu time    0.1598: real time    0.1611
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1599: real time    0.1612

 eigenvalue-minimisations  :   378
 total energy-change (2. order) :-0.3441155E+02  (-0.3433791E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53638362
  Ewald energy   TEWEN  =      5366.97465134
  -Hartree energ DENC   =     -6015.45847453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36774933
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -318.33092191
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.07253124 eV

  energy without entropy =      -42.07253124  energy(sigma->0) =      -42.07253124


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




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


     EDDAV:  cpu time    0.1768: real time    0.1783
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1769: real time    0.1784

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.9555097E+00  (-0.9508369E+00)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53638362
  Ewald energy   TEWEN  =      5366.97465134
  -Hartree energ DENC   =     -6015.45847453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36774933
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -319.28643160
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.02804093 eV

  energy without entropy =      -43.02804093  energy(sigma->0) =      -43.02804093


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




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


     EDDAV:  cpu time    0.1898: real time    0.1904
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0426: real time    0.0430
    MIXING:  cpu time    0.0033: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.2358: real time    0.2372

 eigenvalue-minimisations  :   478
 total energy-change (2. order) :-0.2180632E-01  (-0.2178510E-01)
 number of electron      20.0000003 magnetization 
 augmentation part        0.7577143 magnetization 

 Broyden mixing:
  rms(total) = 0.10293E+01    rms(broyden)= 0.10293E+01
  rms(prec ) = 0.10743E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53638362
  Ewald energy   TEWEN  =      5366.97465134
  -Hartree energ DENC   =     -6015.45847453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36774933
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -319.30823793
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.04984725 eV

  energy without entropy =      -43.04984725  energy(sigma->0) =      -43.04984725


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




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


    POTLOK:  cpu time    0.0463: real time    0.0466
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2088: real time    0.2093
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0430: real time    0.0431
    MIXING:  cpu time    0.0031: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3029: real time    0.3040

 eigenvalue-minimisations  :   514
 total energy-change (2. order) : 0.1667528E+01  (-0.3622630E+00)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6846852 magnetization 

 Broyden mixing:
  rms(total) = 0.54900E+00    rms(broyden)= 0.54900E+00
  rms(prec ) = 0.56578E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6205
  1.6205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53638362
  Ewald energy   TEWEN  =      5366.97465134
  -Hartree energ DENC   =     -6039.00908692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.63155544
  PAW double counting   =       989.71341837     -993.61962221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -294.98623468
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.38231876 eV

  energy without entropy =      -41.38231876  energy(sigma->0) =      -41.38231876


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




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


    POTLOK:  cpu time    0.0468: real time    0.0471
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.1850: real time    0.1854
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.2788: real time    0.2796

 eigenvalue-minimisations  :   468
 total energy-change (2. order) : 0.3510169E+00  (-0.8613806E-01)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6723348 magnetization 

 Broyden mixing:
  rms(total) = 0.21876E+00    rms(broyden)= 0.21876E+00
  rms(prec ) = 0.22335E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7012
  1.1382  2.2642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53638362
  Ewald energy   TEWEN  =      5366.97465134
  -Hartree energ DENC   =     -6054.75981676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.49641440
  PAW double counting   =      1419.92489537    -1424.06063458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.51981151
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.03130184 eV

  energy without entropy =      -41.03130184  energy(sigma->0) =      -41.03130184


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




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


    POTLOK:  cpu time    0.0465: real time    0.0469
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1852: real time    0.1856
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.2777: real time    0.2786

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.2828109E-01  (-0.8099160E-02)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6723510 magnetization 

 Broyden mixing:
  rms(total) = 0.61289E-01    rms(broyden)= 0.61289E-01
  rms(prec ) = 0.64420E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6883
  2.4148  1.1333  1.5168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53638362
  Ewald energy   TEWEN  =      5366.97465134
  -Hartree energ DENC   =     -6060.24840630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.78850134
  PAW double counting   =      1681.55662325    -1685.76927807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -274.21811221
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00302075 eV

  energy without entropy =      -41.00302075  energy(sigma->0) =      -41.00302075


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




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


    POTLOK:  cpu time    0.0461: real time    0.0465
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1997: real time    0.2002
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.2916: real time    0.2926

 eigenvalue-minimisations  :   518
 total energy-change (2. order) : 0.4698120E-02  (-0.1492629E-02)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6704589 magnetization 

 Broyden mixing:
  rms(total) = 0.15264E-01    rms(broyden)= 0.15264E-01
  rms(prec ) = 0.19156E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6093
  2.4860  1.8726  1.0393  1.0393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53638362
  Ewald energy   TEWEN  =      5366.97465134
  -Hartree energ DENC   =     -6061.61415658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80824566
  PAW double counting   =      1735.36179314    -1739.57092142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.87093468
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99832263 eV

  energy without entropy =      -40.99832263  energy(sigma->0) =      -40.99832263


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




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


    POTLOK:  cpu time    0.0461: real time    0.0465
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1867: real time    0.1871
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.2788: real time    0.2798

 eigenvalue-minimisations  :   474
 total energy-change (2. order) : 0.6281200E-03  (-0.1301813E-03)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6711032 magnetization 

 Broyden mixing:
  rms(total) = 0.62847E-02    rms(broyden)= 0.62847E-02
  rms(prec ) = 0.11034E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6431
  2.2439  2.2439  1.0672  1.0672  1.5932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53638362
  Ewald energy   TEWEN  =      5366.97465134
  -Hartree energ DENC   =     -6062.47553008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80264592
  PAW double counting   =      1744.83065856    -1749.03456700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.00855314
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99769451 eV

  energy without entropy =      -40.99769451  energy(sigma->0) =      -40.99769451


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




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


    POTLOK:  cpu time    0.0463: real time    0.0467
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1775: real time    0.1780
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.2697: real time    0.2706

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.3331156E-05  (-0.2379442E-03)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6709438 magnetization 

 Broyden mixing:
  rms(total) = 0.53617E-02    rms(broyden)= 0.53617E-02
  rms(prec ) = 0.74187E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6881
  2.8620  2.5712  1.5681  1.0885  1.0193  1.0193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53638362
  Ewald energy   TEWEN  =      5366.97465134
  -Hartree energ DENC   =     -6064.28231520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80838991
  PAW double counting   =      1740.09471189    -1744.29723118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.20889785
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99769118 eV

  energy without entropy =      -40.99769118  energy(sigma->0) =      -40.99769118


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




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


    POTLOK:  cpu time    0.0464: real time    0.0468
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1864: real time    0.1869
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0029: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.2788: real time    0.2798

 eigenvalue-minimisations  :   482
 total energy-change (2. order) :-0.1863320E-03  (-0.4191782E-04)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6704906 magnetization 

 Broyden mixing:
  rms(total) = 0.28839E-02    rms(broyden)= 0.28839E-02
  rms(prec ) = 0.43055E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8801
  3.3695  2.8171  2.1461  1.7478  0.9719  1.0542  1.0542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53638362
  Ewald energy   TEWEN  =      5366.97465134
  -Hartree energ DENC   =     -6065.17179140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81276516
  PAW double counting   =      1741.81645894    -1746.01749226
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.32546920
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99787751 eV

  energy without entropy =      -40.99787751  energy(sigma->0) =      -40.99787751


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




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


    POTLOK:  cpu time    0.0474: real time    0.0483
    SETDIJ:  cpu time    0.0004: real time    0.0004
     EDDAV:  cpu time    0.1631: real time    0.1635
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0489: real time    0.0491
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.2637: real time    0.2651

 eigenvalue-minimisations  :   390
 total energy-change (2. order) :-0.7593583E-03  (-0.2857796E-04)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6703687 magnetization 

 Broyden mixing:
  rms(total) = 0.21107E-02    rms(broyden)= 0.21107E-02
  rms(prec ) = 0.26544E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8799
  4.4408  2.5799  2.1584  0.9516  1.3374  1.3374  1.1169  1.1169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53638362
  Ewald energy   TEWEN  =      5366.97465134
  -Hartree energ DENC   =     -6066.09329141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81454208
  PAW double counting   =      1739.42605236    -1743.62599978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -268.40759136
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99863687 eV

  energy without entropy =      -40.99863687  energy(sigma->0) =      -40.99863687


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




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


    POTLOK:  cpu time    0.0473: real time    0.0476
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1853: real time    0.1857
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.2789: real time    0.2798

 eigenvalue-minimisations  :   450
 total energy-change (2. order) :-0.2624227E-03  (-0.8391810E-05)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6703367 magnetization 

 Broyden mixing:
  rms(total) = 0.10441E-02    rms(broyden)= 0.10441E-02
  rms(prec ) = 0.14883E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1250
  6.0694  2.9353  2.4735  1.9890  1.2251  1.2251  0.9975  1.1050  1.1050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53638362
  Ewald energy   TEWEN  =      5366.97465134
  -Hartree energ DENC   =     -6066.48134893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81597093
  PAW double counting   =      1739.36036697    -1743.56118588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -268.02035363
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99889929 eV

  energy without entropy =      -40.99889929  energy(sigma->0) =      -40.99889929


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




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


    POTLOK:  cpu time    0.0472: real time    0.0476
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1705: real time    0.1710
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.2638: real time    0.2647

 eigenvalue-minimisations  :   422
 total energy-change (2. order) :-0.3340440E-03  (-0.4077484E-05)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6704222 magnetization 

 Broyden mixing:
  rms(total) = 0.55410E-03    rms(broyden)= 0.55410E-03
  rms(prec ) = 0.74737E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1301
  6.3634  3.2897  2.5405  2.0270  1.6565  1.1719  1.1719  0.9693  1.0553  1.0553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53638362
  Ewald energy   TEWEN  =      5366.97465134
  -Hartree energ DENC   =     -6066.76331005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81397200
  PAW double counting   =      1739.70669871    -1743.90757382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.73667142
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99923334 eV

  energy without entropy =      -40.99923334  energy(sigma->0) =      -40.99923334


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




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


    POTLOK:  cpu time    0.0477: real time    0.0480
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1712: real time    0.1717
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.2654: real time    0.2664

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.9760236E-04  (-0.1017424E-05)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6703626 magnetization 

 Broyden mixing:
  rms(total) = 0.35581E-03    rms(broyden)= 0.35581E-03
  rms(prec ) = 0.46778E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3107
  7.5035  4.0497  2.6305  2.6305  1.8953  1.3444  1.1632  1.1632  0.9470  1.0449
  1.0449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53638362
  Ewald energy   TEWEN  =      5366.97465134
  -Hartree energ DENC   =     -6066.90849670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81488567
  PAW double counting   =      1739.94301016    -1744.14396829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.59241302
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99933094 eV

  energy without entropy =      -40.99933094  energy(sigma->0) =      -40.99933094


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




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


    POTLOK:  cpu time    0.0471: real time    0.0475
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1777: real time    0.1782
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.2711: real time    0.2720

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.8879629E-04  (-0.6985978E-06)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6703556 magnetization 

 Broyden mixing:
  rms(total) = 0.23528E-03    rms(broyden)= 0.23528E-03
  rms(prec ) = 0.27325E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3055
  7.6258  4.7357  2.8312  2.5167  1.9297  1.5358  1.1972  1.1972  1.0640  0.9918
  1.0202  1.0202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53638362
  Ewald energy   TEWEN  =      5366.97465134
  -Hartree energ DENC   =     -6066.97400587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81492885
  PAW double counting   =      1739.82137245    -1744.02201542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.52735099
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99941974 eV

  energy without entropy =      -40.99941974  energy(sigma->0) =      -40.99941974


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




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


    POTLOK:  cpu time    0.0478: real time    0.0482
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.1708: real time    0.1712
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.2640: real time    0.2649

 eigenvalue-minimisations  :   422
 total energy-change (2. order) :-0.2429871E-04  (-0.1549826E-06)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6703672 magnetization 

 Broyden mixing:
  rms(total) = 0.11164E-03    rms(broyden)= 0.11164E-03
  rms(prec ) = 0.13973E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3804
  7.9690  5.3810  3.0517  2.5477  2.5477  1.8867  1.2099  1.2099  1.2217  1.0541
  1.0541  0.9355  0.8768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53638362
  Ewald energy   TEWEN  =      5366.97465134
  -Hartree energ DENC   =     -6066.99420753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81496783
  PAW double counting   =      1739.85873819    -1744.05941378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.50717998
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99944403 eV

  energy without entropy =      -40.99944403  energy(sigma->0) =      -40.99944403


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




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


    POTLOK:  cpu time    0.0470: real time    0.0474
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1943: real time    0.1947
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.2873: real time    0.2882

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.1923686E-04  (-0.1908150E-06)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6703737 magnetization 

 Broyden mixing:
  rms(total) = 0.88844E-04    rms(broyden)= 0.88844E-04
  rms(prec ) = 0.10054E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3868
  8.3468  5.5506  3.4430  2.7113  2.3451  1.9753  1.5263  1.2376  1.2376  1.0590
  1.0590  1.0409  0.9848  0.8976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53638362
  Ewald energy   TEWEN  =      5366.97465134
  -Hartree energ DENC   =     -6067.01419707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81497058
  PAW double counting   =      1739.78318995    -1743.98393282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.48714515
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99946327 eV

  energy without entropy =      -40.99946327  energy(sigma->0) =      -40.99946327


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




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


    POTLOK:  cpu time    0.0467: real time    0.0471
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1826: real time    0.1831
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.2757: real time    0.2767

 eigenvalue-minimisations  :   462
 total energy-change (2. order) :-0.5187770E-05  (-0.2701765E-07)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6703663 magnetization 

 Broyden mixing:
  rms(total) = 0.43387E-04    rms(broyden)= 0.43386E-04
  rms(prec ) = 0.50868E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4457
  8.6519  5.9413  4.1169  2.8164  2.4591  2.2896  1.8094  1.2512  1.2512  1.1701
  1.0499  1.0499  0.9642  0.9319  0.9319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53638362
  Ewald energy   TEWEN  =      5366.97465134
  -Hartree energ DENC   =     -6067.02369950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81501560
  PAW double counting   =      1739.75324549    -1743.95398268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.47769861
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99946846 eV

  energy without entropy =      -40.99946846  energy(sigma->0) =      -40.99946846


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




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


    POTLOK:  cpu time    0.0466: real time    0.0470
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1453: real time    0.1456
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.2384: real time    0.2393

 eigenvalue-minimisations  :   324
 total energy-change (2. order) :-0.3135361E-05  (-0.1315879E-07)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6703660 magnetization 

 Broyden mixing:
  rms(total) = 0.14432E-04    rms(broyden)= 0.14432E-04
  rms(prec ) = 0.19426E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4569
  8.5813  6.4418  4.0828  3.0698  2.6377  2.3110  2.0336  1.5818  1.2575  1.2575
  1.0616  1.0616  1.0652  0.9522  0.9571  0.9571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53638362
  Ewald energy   TEWEN  =      5366.97465134
  -Hartree energ DENC   =     -6067.02919137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81502414
  PAW double counting   =      1739.78816386    -1743.98888748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.47223198
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99947159 eV

  energy without entropy =      -40.99947159  energy(sigma->0) =      -40.99947159


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




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


    POTLOK:  cpu time    0.0468: real time    0.0472
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1628: real time    0.1632
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.2562: real time    0.2571

 eigenvalue-minimisations  :   398
 total energy-change (2. order) :-0.1340234E-05  (-0.3491623E-08)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6703652 magnetization 

 Broyden mixing:
  rms(total) = 0.31982E-04    rms(broyden)= 0.31982E-04
  rms(prec ) = 0.33739E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4883
  8.7046  6.8486  4.7224  3.2812  2.7066  2.5198  2.0971  1.7944  1.2387  1.2387
  1.2195  1.0455  1.0455  0.9922  0.9922  0.9803  0.8734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53638362
  Ewald energy   TEWEN  =      5366.97465134
  -Hartree energ DENC   =     -6067.03104308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81503878
  PAW double counting   =      1739.80185902    -1744.00256983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.47040907
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99947294 eV

  energy without entropy =      -40.99947294  energy(sigma->0) =      -40.99947294


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




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


    POTLOK:  cpu time    0.0467: real time    0.0471
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1536: real time    0.1539
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0035: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.2470: real time    0.2478

 eigenvalue-minimisations  :   354
 total energy-change (2. order) :-0.3660973E-06  (-0.9831241E-09)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6703667 magnetization 

 Broyden mixing:
  rms(total) = 0.87200E-05    rms(broyden)= 0.87199E-05
  rms(prec ) = 0.95074E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4664
  8.8461  6.9525  4.9841  3.3809  2.7291  2.4868  2.0795  1.7256  1.4066  1.4066
  1.1781  1.1781  1.0479  1.0479  1.0885  0.9778  0.9396  0.9396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53638362
  Ewald energy   TEWEN  =      5366.97465134
  -Hartree energ DENC   =     -6067.03256258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81503750
  PAW double counting   =      1739.79532070    -1743.99603956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.46888060
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99947330 eV

  energy without entropy =      -40.99947330  energy(sigma->0) =      -40.99947330


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




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


    POTLOK:  cpu time    0.0469: real time    0.0473
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1431: real time    0.1435
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.2368: real time    0.2376

 eigenvalue-minimisations  :   330
 total energy-change (2. order) :-0.1225005E-06  (-0.2485452E-09)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6703668 magnetization 

 Broyden mixing:
  rms(total) = 0.28448E-05    rms(broyden)= 0.28444E-05
  rms(prec ) = 0.34083E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4907
  9.0535  7.1237  5.4169  3.6088  2.9361  2.4605  2.3869  2.0508  1.6588  1.2358
  1.2358  1.2564  1.0745  1.0745  0.9745  0.9745  0.9703  0.9158  0.9158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53638362
  Ewald energy   TEWEN  =      5366.97465134
  -Hartree energ DENC   =     -6067.03298689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81503884
  PAW double counting   =      1739.79283078    -1743.99355374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.46845365
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99947342 eV

  energy without entropy =      -40.99947342  energy(sigma->0) =      -40.99947342


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




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


    POTLOK:  cpu time    0.0467: real time    0.0471
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1429: real time    0.1432
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0428: real time    0.0429
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.2379: real time    0.2387

 eigenvalue-minimisations  :   312
 total energy-change (2. order) :-0.5681204E-07  (-0.1634519E-09)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6703673 magnetization 

 Broyden mixing:
  rms(total) = 0.42099E-05    rms(broyden)= 0.42098E-05
  rms(prec ) = 0.44592E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4808
  9.1294  7.4334  5.5760  3.9668  3.0292  2.5707  2.5293  2.0004  1.7139  1.3013
  1.3013  1.0625  1.0625  1.0955  1.0955  1.0375  1.0375  0.9221  0.9221  0.8284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53638362
  Ewald energy   TEWEN  =      5366.97465134
  -Hartree energ DENC   =     -6067.03331295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81503987
  PAW double counting   =      1739.79091541    -1743.99163981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.46812725
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99947348 eV

  energy without entropy =      -40.99947348  energy(sigma->0) =      -40.99947348


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




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


    POTLOK:  cpu time    0.0559: real time    0.0563
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1458: real time    0.1462
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0425: real time    0.0427
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.2514: real time    0.2522

 eigenvalue-minimisations  :   330
 total energy-change (2. order) :-0.1054559E-07  (-0.4537862E-10)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6703669 magnetization 

 Broyden mixing:
  rms(total) = 0.33603E-05    rms(broyden)= 0.33602E-05
  rms(prec ) = 0.35277E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4936
  9.2450  7.3284  5.8179  3.9220  3.3880  2.6341  2.3331  2.0746  2.0292  2.0292
  1.3390  1.2134  1.2134  1.1406  1.0451  1.0451  0.9910  0.9567  0.9567  0.8372
  0.8247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53638362
  Ewald energy   TEWEN  =      5366.97465134
  -Hartree energ DENC   =     -6067.03354809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81504365
  PAW double counting   =      1739.78956640    -1743.99029082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.46789587
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99947349 eV

  energy without entropy =      -40.99947349  energy(sigma->0) =      -40.99947349


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




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


    POTLOK:  cpu time    0.0473: real time    0.0476
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.1415: real time    0.1419
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1914: real time    0.1921

 eigenvalue-minimisations  :   324
 total energy-change (2. order) :-0.6074970E-08  (-0.1676221E-10)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6703669 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.53638362
  Ewald energy   TEWEN  =      5366.97465134
  -Hartree energ DENC   =     -6067.03361031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81504505
  PAW double counting   =      1739.79081514    -1743.99153689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.46783773
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99947350 eV

  energy without entropy =      -40.99947350  energy(sigma->0) =      -40.99947350


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




 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 -60.8054       2 -60.8054       3 -41.9022       4 -41.9022       5 -73.4972
       6 -73.4972
 
 
 
 E-fermi :  -5.1133     XC(G=0):  -2.2014     alpha+bet : -1.8173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6400      2.00000
      2     -21.7077      2.00000
      3     -18.3649      2.00000
      4     -15.0082      2.00000
      5     -10.9110      2.00000
      6     -10.5791      2.00000
      7      -7.2521      2.00000
      8      -7.2511      2.00000
      9      -6.1910      2.00000
     10      -6.0123      2.00000
     11      -0.6575      0.00000
     12       1.1900      0.00000
     13       1.1931      0.00000
     14       1.9528      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2407      2.00000
      2     -23.2273      2.00000
      3     -16.2412      2.00000
      4     -14.6245      2.00000
      5     -11.8467      2.00000
      6     -10.2186      2.00000
      7      -9.0549      2.00000
      8      -7.9361      2.00000
      9      -5.8113      2.00000
     10      -5.4540      2.00000
     11      -0.2646      0.00000
     12       0.9896      0.00000
     13       1.6863      0.00000
     14       2.4228      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0644      2.00000
      2     -25.0644      2.00000
      3     -13.6771      2.00000
      4     -13.6771      2.00000
      5     -12.3892      2.00000
      6     -12.3892      2.00000
      7      -9.2208      2.00000
      8      -9.2208      2.00000
      9      -5.2970      2.00000
     10      -5.2970      2.00000
     11       0.5315      0.00000
     12       0.5315      0.00000
     13       2.1582      0.00000
     14       2.1582      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -26.2490      2.00000
      2     -21.4015      2.00000
      3     -18.0765      2.00000
      4     -14.6322      2.00000
      5     -12.3288      2.00000
      6     -10.5725      2.00000
      7      -8.9659      2.00000
      8      -8.0017      2.00000
      9      -5.9535      2.00000
     10      -5.8120      2.00000
     11      -0.2703      0.00000
     12       1.6794      0.00000
     13       2.4435      0.00000
     14       2.5744      0.00000

 k-point     5 :       0.2500    0.1429    0.0000
  band No.  band energies     occupation 
      1     -25.8529      2.00000
      2     -22.8778      2.00000
      3     -16.0950      2.00000
      4     -14.2652      2.00000
      5     -11.9651      2.00000
      6     -11.3932      2.00000
      7     -10.2984      2.00000
      8      -8.5785      2.00000
      9      -5.5751      2.00000
     10      -5.4199      2.00000
     11       0.0702      0.00000
     12       1.9326      0.00000
     13       2.1232      0.00000
     14       2.6295      0.00000

 k-point     6 :       0.5000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -24.6879      2.00000
      2     -24.6879      2.00000
      3     -13.5471      2.00000
      4     -13.5471      2.00000
      5     -12.4783      2.00000
      6     -12.4783      2.00000
      7     -10.4692      2.00000
      8     -10.4692      2.00000
      9      -5.1768      2.00000
     10      -5.1768      2.00000
     11       0.8904      0.00000
     12       0.8904      0.00000
     13       3.3304      0.00000
     14       3.3304      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -25.0957      2.00000
      2     -20.7007      2.00000
      3     -17.5543      2.00000
      4     -14.7242      2.00000
      5     -13.6554      2.00000
      6     -11.9242      2.00000
      7     -10.1072      2.00000
      8      -9.9266      2.00000
      9      -5.9588      2.00000
     10      -5.2603      2.00000
     11       0.6313      0.00000
     12       2.8125      0.00000
     13       2.9513      0.00000
     14       3.5700      0.00000

 k-point     8 :       0.2500    0.2857    0.0000
  band No.  band energies     occupation 
      1     -24.7130      2.00000
      2     -21.9279      2.00000
      3     -16.6346      2.00000
      4     -13.7724      2.00000
      5     -13.5329      2.00000
      6     -12.7718      2.00000
      7     -10.8039      2.00000
      8      -9.5042      2.00000
      9      -5.6299      2.00000
     10      -5.2411      2.00000
     11       0.6665      0.00000
     12       2.2458      0.00000
     13       2.8692      0.00000
     14       3.7048      0.00000

 k-point     9 :       0.5000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -23.5989      2.00000
      2     -23.5989      2.00000
      3     -15.2430      2.00000
      4     -15.2430      2.00000
      5     -12.1151      2.00000
      6     -12.1151      2.00000
      7     -10.9265      2.00000
      8     -10.9265      2.00000
      9      -5.2638      2.00000
     10      -5.2638      2.00000
     11       1.3674      0.00000
     12       1.3674      0.00000
     13       3.3312      0.00000
     14       3.3312      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -23.2722      2.00000
      2     -21.2041      2.00000
      3     -17.1618      2.00000
      4     -15.1243      2.00000
      5     -14.3179      2.00000
      6     -12.3214      2.00000
      7     -11.7323      2.00000
      8     -10.3637      2.00000
      9      -5.8294      2.00000
     10      -5.2507      2.00000
     11       1.8864      0.00000
     12       2.9702      0.00000
     13       4.5802      0.00000
     14       4.6221      0.00000

 k-point    11 :       0.2500    0.4286    0.0000
  band No.  band energies     occupation 
      1     -22.9451      2.00000
      2     -21.3378      2.00000
      3     -17.9916      2.00000
      4     -16.3944      2.00000
      5     -12.6647      2.00000
      6     -11.6740      2.00000
      7     -10.9326      2.00000
      8     -10.5232      2.00000
      9      -5.9411      2.00000
     10      -5.4793      2.00000
     11       1.5200      0.00000
     12       2.7388      0.00000
     13       3.3380      0.00000
     14       4.9472      0.00000

 k-point    12 :       0.5000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -22.0936      2.00000
      2     -22.0936      2.00000
      3     -17.8295      2.00000
      4     -17.8295      2.00000
      5     -11.1240      2.00000
      6     -11.1240      2.00000
      7     -10.6146      2.00000
      8     -10.6146      2.00000
      9      -5.8621      2.00000
     10      -5.8621      2.00000
     11       1.2802      0.00000
     12       1.2802      0.00000
     13       3.5543      0.00000
     14       3.5543      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
 10.364  13.786  -0.000  -0.004   0.000   0.000   0.013  -0.000
 13.786  18.337  -0.000  -0.006   0.000   0.000   0.017  -0.000
 -0.000  -0.000  -4.494  -0.000   0.000   8.800   0.000  -0.000
 -0.004  -0.006  -0.000  -4.486   0.000   0.000   8.786  -0.000
  0.000   0.000   0.000   0.000  -4.494  -0.000  -0.000   8.800
  0.000   0.000   8.800   0.000  -0.000 -19.379  -0.000   0.000
  0.013   0.017   0.000   8.786  -0.000  -0.000 -19.353   0.000
 -0.000  -0.000  -0.000  -0.000   8.800   0.000   0.000 -19.379
 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   1.561   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    0.0415: real time    0.0416
    FORLOC:  cpu time    0.0055: real time    0.0056
    FORNL :  cpu time    0.0098: real time    0.0101
    STRESS:  cpu time    0.0969: real time    0.0974
    FORCOR:  cpu time    0.0532: real time    0.0535
    FORHAR:  cpu time    0.0154: real time    0.0155
    MIXING:  cpu time    0.0039: real time    0.0039
    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)   -0.41942

 E6    (eV) :    -0.3039
 E8    (eV) :    -0.1155
 % E8        : 27.53
    FORVDW:  cpu time    0.0276: real time    0.0299

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     7.53638     7.53638     7.53638
  Ewald    6016.44931  6016.41907 -6665.89412    -0.00000     0.00000     0.02535
  Hartree  6006.55744  6006.54583 -5946.06965    -0.00000     0.00000     0.00591
  E(xc)     -79.30516   -79.30524   -80.32093    -0.00000     0.00000     0.00011
  Local  -12245.43140-12245.40513 12351.30265    -0.00000     0.00000    -0.02940
  n-local   -34.93394   -34.93380   -43.21811     0.18838     0.11726    -0.00075
  augment     1.15356     1.15388     2.45205    -0.00000    -0.00000    -0.00002
  Kinetic   327.36932   327.36997   373.40368    -2.05246    -1.02337     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42034    -0.42034    -0.04576    -0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.02483    -1.03939    -0.85381     0.00000     0.00000     0.00121
  in kB      -6.94848    -7.04719    -5.78892     0.00000     0.00000     0.00818
  external pressure =       -6.60 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      236.30
      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 24.000000000     0.000000000  0.000000000  0.041666667

  length of vectors
     4.129367352  2.384390116 24.000000000     0.242167847  0.419394458  0.041666667


 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   0.440E-02 0.695E-17 -.470E+01   -.443E-07 0.463E-14 -.735E-05
   -.286E-01 -.264E-07 -.117E+03   0.244E-01 -.334E-07 0.121E+03   0.440E-02 0.290E-17 -.470E+01   -.443E-07 0.563E-15 -.735E-05
   -.409E-04 -.360E-10 -.155E+03   0.163E-03 0.947E-09 0.160E+03   0.187E-03 0.585E-18 -.508E+01   -.111E-07 0.875E-15 -.129E-05
   -.320E-04 -.107E-07 -.155E+03   0.162E-03 -.947E-09 0.160E+03   0.187E-03 0.572E-18 -.508E+01   -.111E-07 0.466E-15 -.129E-05
   0.238E-01 -.829E-09 0.250E+03   -.245E-01 0.349E-07 -.281E+03   0.271E-03 0.256E-18 0.315E+02   -.900E-07 0.152E-14 -.942E-05
   0.238E-01 -.834E-07 0.250E+03   -.245E-01 -.349E-07 -.281E+03   0.271E-03 0.481E-18 0.315E+02   -.900E-07 -.445E-14 -.942E-05
 -----------------------------------------------------------------------------------------------
   -.955E-02 -.123E-06 -.435E+02   -.958E-15 -.115E-13 0.000E+00   0.971E-02 0.117E-16 0.435E+02   -.291E-06 0.360E-14 -.361E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.56291      0.00000      1.68468         0.000138      0.000000     -0.738829
      1.49823      1.19220      1.68468         0.000138      0.000000     -0.738829
      3.56289      0.00000      2.81873         0.000285      0.000000     -0.007526
      1.49821      1.19220      2.81873         0.000285      0.000000     -0.007526
      2.18645      0.00000      1.17515        -0.000423      0.000000      0.746355
      0.12176      1.19220      1.17515        -0.000423     -0.000000      0.746355
 -----------------------------------------------------------------------------------
    total drift:                                0.000168     -0.000000      0.000046


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.41888906 eV

  energy  without entropy=      -41.41888906  energy(sigma->0) =      -41.41888906
  enthalpy is  TOTEN    =       -41.41874157 eV   P V=        0.00014749



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


    POTLOK:  cpu time    0.0576: real time    0.0578


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


     LOOP+:  cpu time    7.1242: real time    7.1681
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    48092. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3643. kBytes
   fftplans  :       4415. kBytes
   grid      :       7981. kBytes
   one-center:          3. kBytes
   wavefun   :       2050. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        7.930
                            User time (sec):        7.681
                          System time (sec):        0.250
                         Elapsed time (sec):        8.020
  
                   Maximum memory used (kb):       84872.
                   Average memory used (kb):           0.
  
                          Minor page faults:        26150
                          Major page faults:            0
                 Voluntary context switches:         1455
