 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  19:01:03
 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  0.094-   3 1.13   5 1.47   6 1.47   6 1.47
   2  0.363  0.500  0.094-   4 1.13   6 1.47   5 1.47   5 1.47
   3  0.863  0.000  0.157-   1 1.13
   4  0.363  0.500  0.157-   2 1.13
   5  0.529  0.000  0.065-   1 1.47   2 1.47   2 1.47
   6  0.029  0.500  0.065-   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  =     7.5491002422
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -2.3843901157,   0.0000000000)
 A2 = (  -4.1293673515,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -18.0000000000)


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  =     7.5491002422
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -18.0000000000)
 
   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  =     7.5491002422
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -18.0000000000)
 
   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 = 161280
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11397
   dimension x,y,z NGX =    40 NGY =   24 NGZ =  168
   dimension x,y,z NGXF=    80 NGYF=   48 NGZF=  336
   support grid    NGXF=    80 NGYF=   48 NGZF=  336
   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 41.51*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.               =      29.54       199.33
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.791116  1.494993  8.515412  0.625865
  Thomas-Fermi vector in A             =   1.896593
 
 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 :      177.23
      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 18.000000000     0.000000000  0.000000000  0.055555556

  length of vectors
     4.129367352  2.384390116 18.000000000     0.242167847  0.419394458  0.055555556


 
 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  0.09359358
   0.36282268  0.50000000  0.09359358
   0.86281849  0.00000000  0.15659614
   0.36281846  0.50000000  0.15659614
   0.52948679  0.00000000  0.06528586
   0.02948679  0.50000000  0.06528586
 
 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:    9107
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:    9157
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:    9164
 k-point  4 :   0.0000 0.1429 0.0000  plane waves:    9135
 k-point  5 :   0.2500 0.1429 0.0000  plane waves:    9140
 k-point  6 :   0.5000 0.1429 0.0000  plane waves:    9120
 k-point  7 :   0.0000 0.2857 0.0000  plane waves:    9119
 k-point  8 :   0.2500 0.2857 0.0000  plane waves:    9107
 k-point  9 :   0.5000 0.2857 0.0000  plane waves:    9110
 k-point 10 :   0.0000 0.4286 0.0000  plane waves:    9125
 k-point 11 :   0.2500 0.4286 0.0000  plane waves:    9056
 k-point 12 :   0.5000 0.4286 0.0000  plane waves:    9000

 maximum and minimum number of plane-waves per node :      1166     1104

 maximum number of plane-waves:      9164
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    5   IZMAX=   41
   IXMIN=  -10   IYMIN=   -5   IZMIN=  -41


 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    43644. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2774. kBytes
   fftplans  :       3311. kBytes
   grid      :       5992. kBytes
   one-center:          3. kBytes
   wavefun   :       1564. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 11   NGZ = 83
  (NGX  = 80   NGY  = 48   NGZ  =336)
  gives a total of  17347 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=   0.316
 Maximum number of real-space cells 4x 6x 1
 Maximum number of reciprocal cells 2x 1x 8

    FEWALD:  cpu time    0.0015: real time    0.0015


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


    POTLOK:  cpu time    0.0413: real time    0.0442
    SETDIJ:  cpu time    0.0008: real time    0.0010
     EDDAV:  cpu time    0.1186: real time    0.1214
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1610: real time    0.1669

 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.2018650E+03  (-0.9603082E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04851149
  Ewald energy   TEWEN  =      3541.31804521
  -Hartree energ DENC   =     -4204.65017978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36775330
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -62.05725980
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       201.86495133 eV

  energy without entropy =      201.86495133  energy(sigma->0) =      201.86495133


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




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


     EDDAV:  cpu time    0.1547: real time    0.1551
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1548: real time    0.1552

 eigenvalue-minimisations  :   534
 total energy-change (2. order) :-0.2156745E+03  (-0.1954240E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04851149
  Ewald energy   TEWEN  =      3541.31804521
  -Hartree energ DENC   =     -4204.65017978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36775330
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -277.73177269
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80956156 eV

  energy without entropy =      -13.80956156  energy(sigma->0) =      -13.80956156


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




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


     EDDAV:  cpu time    0.1221: real time    0.1225
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1222: real time    0.1227

 eigenvalue-minimisations  :   402
 total energy-change (2. order) :-0.2856928E+02  (-0.2848269E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04851149
  Ewald energy   TEWEN  =      3541.31804521
  -Hartree energ DENC   =     -4204.65017978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36775330
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -306.30105130
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.37884018 eV

  energy without entropy =      -42.37884018  energy(sigma->0) =      -42.37884018


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




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


     EDDAV:  cpu time    0.1408: real time    0.1413
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1409: real time    0.1414

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.6563009E+00  (-0.6536324E+00)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04851149
  Ewald energy   TEWEN  =      3541.31804521
  -Hartree energ DENC   =     -4204.65017978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36775330
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -306.95735223
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.03514110 eV

  energy without entropy =      -43.03514110  energy(sigma->0) =      -43.03514110


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




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


     EDDAV:  cpu time    0.1343: real time    0.1348
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0326: real time    0.0331
    MIXING:  cpu time    0.0025: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.1696: real time    0.1709

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1496642E-01  (-0.1495478E-01)
 number of electron      20.0000003 magnetization 
 augmentation part        0.7580380 magnetization 

 Broyden mixing:
  rms(total) = 0.10295E+01    rms(broyden)= 0.10295E+01
  rms(prec ) = 0.11073E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04851149
  Ewald energy   TEWEN  =      3541.31804521
  -Hartree energ DENC   =     -4204.65017978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36775330
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -306.97231865
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.05010752 eV

  energy without entropy =      -43.05010752  energy(sigma->0) =      -43.05010752


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




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


    POTLOK:  cpu time    0.0339: real time    0.0342
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1516: real time    0.1520
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0311: real time    0.0312
    MIXING:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.2208: real time    0.2218

 eigenvalue-minimisations  :   536
 total energy-change (2. order) : 0.1661966E+01  (-0.3561769E+00)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6848028 magnetization 

 Broyden mixing:
  rms(total) = 0.54869E+00    rms(broyden)= 0.54869E+00
  rms(prec ) = 0.57805E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6217
  1.6217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04851149
  Ewald energy   TEWEN  =      3541.31804521
  -Hartree energ DENC   =     -4227.89709075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.63190805
  PAW double counting   =       989.86531350     -993.77179461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -282.95965057
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.38814139 eV

  energy without entropy =      -41.38814139  energy(sigma->0) =      -41.38814139


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




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


    POTLOK:  cpu time    0.0341: real time    0.0344
    SETDIJ:  cpu time    0.0014: real time    0.0015
     EDDAV:  cpu time    0.1340: real time    0.1343
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0310: real time    0.0311
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2028: real time    0.2036

 eigenvalue-minimisations  :   450
 total energy-change (2. order) : 0.3504018E+00  (-0.8334184E-01)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6725746 magnetization 

 Broyden mixing:
  rms(total) = 0.22033E+00    rms(broyden)= 0.22033E+00
  rms(prec ) = 0.22850E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7042
  1.1401  2.2683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04851149
  Ewald energy   TEWEN  =      3541.31804521
  -Hartree energ DENC   =     -4243.29947590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.49238771
  PAW double counting   =      1417.49626107    -1421.63094871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.83913673
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.03773960 eV

  energy without entropy =      -41.03773960  energy(sigma->0) =      -41.03773960


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




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


    POTLOK:  cpu time    0.0354: real time    0.0357
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.1521: real time    0.1529
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0329: real time    0.0329
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.2231: real time    0.2244

 eigenvalue-minimisations  :   482
 total energy-change (2. order) : 0.2884880E-01  (-0.8103994E-02)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6725172 magnetization 

 Broyden mixing:
  rms(total) = 0.61436E-01    rms(broyden)= 0.61436E-01
  rms(prec ) = 0.66771E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6876
  2.4157  1.1312  1.5160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04851149
  Ewald energy   TEWEN  =      3541.31804521
  -Hartree energ DENC   =     -4248.75960479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.79097246
  PAW double counting   =      1681.65689693    -1685.86999468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.57033371
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00889080 eV

  energy without entropy =      -41.00889080  energy(sigma->0) =      -41.00889080


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




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


    POTLOK:  cpu time    0.0349: real time    0.0352
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1460: real time    0.1464
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0310: real time    0.0311
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.2157: real time    0.2163

 eigenvalue-minimisations  :   510
 total energy-change (2. order) : 0.4467157E-02  (-0.1421711E-02)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6707176 magnetization 

 Broyden mixing:
  rms(total) = 0.15021E-01    rms(broyden)= 0.15021E-01
  rms(prec ) = 0.21315E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6113
  2.4878  1.8731  1.0421  1.0421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04851149
  Ewald energy   TEWEN  =      3541.31804521
  -Hartree energ DENC   =     -4250.04490733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81139960
  PAW double counting   =      1736.18132388    -1740.39107214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -261.30434064
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00442365 eV

  energy without entropy =      -41.00442365  energy(sigma->0) =      -41.00442365


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




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


    POTLOK:  cpu time    0.0340: real time    0.0343
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1382: real time    0.1385
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0310: real time    0.0311
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.2069: real time    0.2076

 eigenvalue-minimisations  :   468
 total energy-change (2. order) : 0.5333990E-03  (-0.1266921E-03)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6713202 magnetization 

 Broyden mixing:
  rms(total) = 0.62987E-02    rms(broyden)= 0.62986E-02
  rms(prec ) = 0.13231E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6443
  2.2563  2.2563  1.0694  1.0694  1.5699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04851149
  Ewald energy   TEWEN  =      3541.31804521
  -Hartree energ DENC   =     -4250.87231476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80664901
  PAW double counting   =      1745.94549210    -1750.15008138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.47680820
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00389025 eV

  energy without entropy =      -41.00389025  energy(sigma->0) =      -41.00389025


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




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


    POTLOK:  cpu time    0.0340: real time    0.0343
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1307: real time    0.1311
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0310: real time    0.0310
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.1993: real time    0.2000

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.1376874E-03  (-0.2858651E-03)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6711480 magnetization 

 Broyden mixing:
  rms(total) = 0.58524E-02    rms(broyden)= 0.58524E-02
  rms(prec ) = 0.83131E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7001
  2.9335  2.5469  1.5760  1.0849  1.0296  1.0296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04851149
  Ewald energy   TEWEN  =      3541.31804521
  -Hartree energ DENC   =     -4252.77527283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81265247
  PAW double counting   =      1739.90671467    -1744.10944805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.58184717
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00402793 eV

  energy without entropy =      -41.00402793  energy(sigma->0) =      -41.00402793


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




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


    POTLOK:  cpu time    0.0339: real time    0.0342
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1397: real time    0.1400
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0310: real time    0.0311
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2084: real time    0.2091

 eigenvalue-minimisations  :   482
 total energy-change (2. order) :-0.1546546E-03  (-0.3920058E-04)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6706559 magnetization 

 Broyden mixing:
  rms(total) = 0.28984E-02    rms(broyden)= 0.28983E-02
  rms(prec ) = 0.46634E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8945
  3.0907  3.0907  2.2437  1.7650  0.9613  1.0550  1.0550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04851149
  Ewald energy   TEWEN  =      3541.31804521
  -Hartree energ DENC   =     -4253.46218952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81710991
  PAW double counting   =      1742.12198335    -1746.32349336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.90076595
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00418259 eV

  energy without entropy =      -41.00418259  energy(sigma->0) =      -41.00418259


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




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


    POTLOK:  cpu time    0.0331: real time    0.0334
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1249: real time    0.1252
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0311: real time    0.0312
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.1927: real time    0.1934

 eigenvalue-minimisations  :   414
 total energy-change (2. order) :-0.5953693E-03  (-0.2704553E-04)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6706174 magnetization 

 Broyden mixing:
  rms(total) = 0.22449E-02    rms(broyden)= 0.22448E-02
  rms(prec ) = 0.29137E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8539
  4.3148  2.6013  2.1599  1.5019  0.9351  1.1577  1.0803  1.0803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04851149
  Ewald energy   TEWEN  =      3541.31804521
  -Hartree energ DENC   =     -4254.19127444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81811693
  PAW double counting   =      1739.60070616    -1743.80108052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.17441907
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00477796 eV

  energy without entropy =      -41.00477796  energy(sigma->0) =      -41.00477796


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




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


    POTLOK:  cpu time    0.0386: real time    0.0389
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.1311: real time    0.1314
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0310: real time    0.0311
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.2036: real time    0.2043

 eigenvalue-minimisations  :   450
 total energy-change (2. order) :-0.1091527E-03  (-0.6851560E-05)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6705572 magnetization 

 Broyden mixing:
  rms(total) = 0.10752E-02    rms(broyden)= 0.10751E-02
  rms(prec ) = 0.17005E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0792
  5.7860  2.8492  2.4491  1.9565  1.2728  1.2728  0.9759  1.0754  1.0754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04851149
  Ewald energy   TEWEN  =      3541.31804521
  -Hartree energ DENC   =     -4254.45540967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81975958
  PAW double counting   =      1739.57258146    -1743.77389785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -256.91109360
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00488711 eV

  energy without entropy =      -41.00488711  energy(sigma->0) =      -41.00488711


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




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


    POTLOK:  cpu time    0.0341: real time    0.0344
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1330: real time    0.1333
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0310: real time    0.0311
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.2019: real time    0.2025

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.2023085E-03  (-0.3770487E-05)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6706699 magnetization 

 Broyden mixing:
  rms(total) = 0.53731E-03    rms(broyden)= 0.53730E-03
  rms(prec ) = 0.85407E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0621
  6.0050  3.2129  2.5208  2.0279  1.5483  1.1410  1.1410  0.9461  1.0392  1.0392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04851149
  Ewald energy   TEWEN  =      3541.31804521
  -Hartree energ DENC   =     -4254.66858298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81774063
  PAW double counting   =      1740.02508479    -1744.22656427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -256.69594057
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00508942 eV

  energy without entropy =      -41.00508942  energy(sigma->0) =      -41.00508942


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




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


    POTLOK:  cpu time    0.0341: real time    0.0345
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1379: real time    0.1383
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0310: real time    0.0311
    MIXING:  cpu time    0.0028: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.2072: real time    0.2080

 eigenvalue-minimisations  :   470
 total energy-change (2. order) :-0.4210930E-04  (-0.1379186E-05)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6706008 magnetization 

 Broyden mixing:
  rms(total) = 0.41869E-03    rms(broyden)= 0.41868E-03
  rms(prec ) = 0.60000E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2385
  6.9012  3.9754  2.5951  2.5951  1.8946  1.2172  1.2172  1.2204  1.0366  1.0366
  0.9341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04851149
  Ewald energy   TEWEN  =      3541.31804521
  -Hartree energ DENC   =     -4254.80007223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81871344
  PAW double counting   =      1740.29847297    -1744.50012507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -256.56529362
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00513153 eV

  energy without entropy =      -41.00513153  energy(sigma->0) =      -41.00513153


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




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


    POTLOK:  cpu time    0.0337: real time    0.0341
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1259: real time    0.1262
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0310: real time    0.0311
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.1946: real time    0.1953

 eigenvalue-minimisations  :   402
 total energy-change (2. order) :-0.9063118E-04  (-0.8397315E-06)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6705898 magnetization 

 Broyden mixing:
  rms(total) = 0.23640E-03    rms(broyden)= 0.23639E-03
  rms(prec ) = 0.29755E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2298
  6.9585  4.7920  2.7518  2.5569  1.9219  1.4356  1.1716  1.1716  1.0181  1.0181
  0.9808  0.9808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04851149
  Ewald energy   TEWEN  =      3541.31804521
  -Hartree energ DENC   =     -4254.87283298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81886746
  PAW double counting   =      1740.18008806    -1744.38139109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -256.49312660
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00522216 eV

  energy without entropy =      -41.00522216  energy(sigma->0) =      -41.00522216


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




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


    POTLOK:  cpu time    0.0339: real time    0.0342
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1367: real time    0.1371
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0325: real time    0.0326
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.2075: real time    0.2083

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2428033E-04  (-0.1897564E-06)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6706035 magnetization 

 Broyden mixing:
  rms(total) = 0.15137E-03    rms(broyden)= 0.15137E-03
  rms(prec ) = 0.19076E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3814
  7.3014  6.0019  3.0214  2.6031  2.6031  1.8780  1.2516  1.2516  1.1597  1.0447
  1.0447  0.9149  0.8830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04851149
  Ewald energy   TEWEN  =      3541.31804521
  -Hartree energ DENC   =     -4254.88031554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81880312
  PAW double counting   =      1740.21845630    -1744.41975974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -256.48560357
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00524644 eV

  energy without entropy =      -41.00524644  energy(sigma->0) =      -41.00524644


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




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


    POTLOK:  cpu time    0.0356: real time    0.0360
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.1345: real time    0.1349
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0310: real time    0.0310
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.2057: real time    0.2065

 eigenvalue-minimisations  :   462
 total energy-change (2. order) :-0.2253469E-04  (-0.2842283E-06)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6706148 magnetization 

 Broyden mixing:
  rms(total) = 0.10193E-03    rms(broyden)= 0.10193E-03
  rms(prec ) = 0.11892E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3519
  7.9105  5.8393  3.3569  2.6926  2.4091  1.9245  1.3828  1.2116  1.2116  1.0283
  1.0283  1.0056  1.0056  0.9195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04851149
  Ewald energy   TEWEN  =      3541.31804521
  -Hartree energ DENC   =     -4254.89495350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81873391
  PAW double counting   =      1740.14374465    -1744.34514119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -256.47082582
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00526897 eV

  energy without entropy =      -41.00526897  energy(sigma->0) =      -41.00526897


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




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


    POTLOK:  cpu time    0.0350: real time    0.0353
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1459: real time    0.1462
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0310: real time    0.0311
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.2162: real time    0.2169

 eigenvalue-minimisations  :   518
 total energy-change (2. order) :-0.3316412E-05  (-0.1850543E-07)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6706046 magnetization 

 Broyden mixing:
  rms(total) = 0.43375E-04    rms(broyden)= 0.43375E-04
  rms(prec ) = 0.54193E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4284
  8.4673  6.0755  3.9522  2.8006  2.4802  2.2478  1.7892  1.2796  1.2796  1.1468
  1.0352  1.0352  0.9544  0.9416  0.9416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04851149
  Ewald energy   TEWEN  =      3541.31804521
  -Hartree energ DENC   =     -4254.90260298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81877362
  PAW double counting   =      1740.11462636    -1744.31602172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -256.46322055
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00527229 eV

  energy without entropy =      -41.00527229  energy(sigma->0) =      -41.00527229


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




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


    POTLOK:  cpu time    0.0350: real time    0.0353
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1087: real time    0.1090
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0310: real time    0.0311
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.1788: real time    0.1795

 eigenvalue-minimisations  :   330
 total energy-change (2. order) :-0.2855765E-05  (-0.1524159E-07)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6706037 magnetization 

 Broyden mixing:
  rms(total) = 0.18160E-04    rms(broyden)= 0.18160E-04
  rms(prec ) = 0.25690E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4215
  8.4542  6.4018  3.9796  3.0637  2.5157  2.4022  1.9604  1.4260  1.2379  1.2379
  1.0561  1.0561  1.0431  1.0431  0.9328  0.9328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04851149
  Ewald energy   TEWEN  =      3541.31804521
  -Hartree energ DENC   =     -4254.90524996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81875254
  PAW double counting   =      1740.14665536    -1744.34803380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -256.46057226
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00527515 eV

  energy without entropy =      -41.00527515  energy(sigma->0) =      -41.00527515


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




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


    POTLOK:  cpu time    0.0350: real time    0.0353
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1386: real time    0.1391
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0310: real time    0.0311
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.2089: real time    0.2099

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.1212054E-05  (-0.6025108E-08)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6706018 magnetization 

 Broyden mixing:
  rms(total) = 0.47558E-04    rms(broyden)= 0.47558E-04
  rms(prec ) = 0.51692E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4400
  8.3936  6.7480  4.4199  3.3363  2.6363  2.4688  2.1054  1.7425  1.2742  1.2742
  1.2137  1.0496  1.0496  0.9703  0.9710  0.9710  0.8548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04851149
  Ewald energy   TEWEN  =      3541.31804521
  -Hartree energ DENC   =     -4254.90540172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81874968
  PAW double counting   =      1740.15771951    -1744.35908166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -256.46043515
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00527636 eV

  energy without entropy =      -41.00527636  energy(sigma->0) =      -41.00527636


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




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


    POTLOK:  cpu time    0.0351: real time    0.0354
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1161: real time    0.1164
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0310: real time    0.0311
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.1866: real time    0.1873

 eigenvalue-minimisations  :   366
 total energy-change (2. order) :-0.4545882E-06  (-0.2157899E-08)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6706057 magnetization 

 Broyden mixing:
  rms(total) = 0.90660E-05    rms(broyden)= 0.90654E-05
  rms(prec ) = 0.10615E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3889
  8.4133  6.8274  4.5123  3.4421  2.6269  2.4639  2.0618  1.5758  1.3720  1.3720
  1.1302  1.1302  1.2058  1.0345  1.0345  0.9527  0.9226  0.9226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04851149
  Ewald energy   TEWEN  =      3541.31804521
  -Hartree energ DENC   =     -4254.90598550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81873242
  PAW double counting   =      1740.15530596    -1744.35668040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -256.45982228
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00527681 eV

  energy without entropy =      -41.00527681  energy(sigma->0) =      -41.00527681


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




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


    POTLOK:  cpu time    0.0350: real time    0.0353
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1110: real time    0.1112
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0310: real time    0.0311
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.1813: real time    0.1820

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.1756746E-06  (-0.3884480E-09)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6706047 magnetization 

 Broyden mixing:
  rms(total) = 0.35184E-05    rms(broyden)= 0.35166E-05
  rms(prec ) = 0.46688E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4431
  8.6805  7.1192  5.3434  3.7477  2.8163  2.4137  2.2899  1.9033  1.4658  1.4658
  1.2458  1.2458  1.0310  1.0310  1.0023  1.0023  0.9785  0.8746  0.7613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04851149
  Ewald energy   TEWEN  =      3541.31804521
  -Hartree energ DENC   =     -4254.90635816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81873300
  PAW double counting   =      1740.15086524    -1744.35224682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -256.45944324
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00527699 eV

  energy without entropy =      -41.00527699  energy(sigma->0) =      -41.00527699


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




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


    POTLOK:  cpu time    0.0349: real time    0.0352
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1134: real time    0.1136
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0310: real time    0.0311
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.1838: real time    0.1845

 eigenvalue-minimisations  :   354
 total energy-change (2. order) :-0.9904670E-07  (-0.2838839E-09)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6706062 magnetization 

 Broyden mixing:
  rms(total) = 0.75739E-05    rms(broyden)= 0.75737E-05
  rms(prec ) = 0.82493E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4446
  8.8064  7.4583  5.6696  3.9236  2.9686  2.5480  2.4615  1.9567  1.5402  1.3536
  1.3536  1.1405  1.1405  0.9689  0.9689  1.0260  1.0260  0.9152  0.9152  0.7510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04851149
  Ewald energy   TEWEN  =      3541.31804521
  -Hartree energ DENC   =     -4254.90642783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81872679
  PAW double counting   =      1740.15060292    -1744.35198471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -256.45936723
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00527709 eV

  energy without entropy =      -41.00527709  energy(sigma->0) =      -41.00527709


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




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


    POTLOK:  cpu time    0.0348: real time    0.0351
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1087: real time    0.1090
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0309: real time    0.0310
    MIXING:  cpu time    0.0030: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.1793: real time    0.1800

 eigenvalue-minimisations  :   342
 total energy-change (2. order) :-0.2662182E-07  (-0.9312843E-10)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6706055 magnetization 

 Broyden mixing:
  rms(total) = 0.69184E-05    rms(broyden)= 0.69182E-05
  rms(prec ) = 0.74619E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4623
  9.1298  7.3691  5.9885  3.8739  3.2862  2.6129  2.2545  2.1348  1.8190  1.8190
  1.2327  1.2327  1.3226  1.1724  1.0360  1.0360  0.9925  0.9508  0.9508  0.8668
  0.6269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04851149
  Ewald energy   TEWEN  =      3541.31804521
  -Hartree energ DENC   =     -4254.90675975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81873065
  PAW double counting   =      1740.14828505    -1744.34966706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -256.45903898
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00527711 eV

  energy without entropy =      -41.00527711  energy(sigma->0) =      -41.00527711


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




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


    POTLOK:  cpu time    0.0349: real time    0.0352
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1059: real time    0.1061
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0310: real time    0.0311
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.1765: real time    0.1771

 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.1268450E-07  (-0.5487293E-10)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6706049 magnetization 

 Broyden mixing:
  rms(total) = 0.11788E-05    rms(broyden)= 0.11786E-05
  rms(prec ) = 0.13615E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4586
  9.1091  7.5590  6.0462  4.1598  3.4144  2.8265  2.3904  2.3904  1.7850  1.6360
  1.6360  1.2473  1.2473  1.2309  1.0263  1.0263  1.0015  0.9702  0.9702  0.8733
  0.8733  0.6701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04851149
  Ewald energy   TEWEN  =      3541.31804521
  -Hartree energ DENC   =     -4254.90693690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81873282
  PAW double counting   =      1740.15011678    -1744.35149308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -256.45886973
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00527713 eV

  energy without entropy =      -41.00527713  energy(sigma->0) =      -41.00527713


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




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


    POTLOK:  cpu time    0.0376: real time    0.0379
    SETDIJ:  cpu time    0.0004: real time    0.0004
     EDDAV:  cpu time    0.1006: real time    0.1009
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1387: real time    0.1393

 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.1864009E-08  (-0.1973881E-10)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6706049 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.04851149
  Ewald energy   TEWEN  =      3541.31804521
  -Hartree energ DENC   =     -4254.90707512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81873365
  PAW double counting   =      1740.15087393    -1744.35224950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -256.45873306
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00527713 eV

  energy without entropy =      -41.00527713  energy(sigma->0) =      -41.00527713


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




 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 -60.2524       2 -60.2524       3 -41.3427       4 -41.3427       5 -72.9478
       6 -72.9478
 
 
 
 E-fermi :  -4.5755     XC(G=0):  -2.9264     alpha+bet : -2.4231


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0900      2.00000
      2     -21.1577      2.00000
      3     -17.8146      2.00000
      4     -14.4541      2.00000
      5     -10.3556      2.00000
      6     -10.0292      2.00000
      7      -6.7023      2.00000
      8      -6.7013      2.00000
      9      -5.6382      2.00000
     10      -5.4664      2.00000
     11      -0.0197      0.00000
     12       1.7461      0.00000
     13       2.0100      0.00000
     14       2.9712      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6908      2.00000
      2     -22.6772      2.00000
      3     -15.6907      2.00000
      4     -14.0702      2.00000
      5     -11.2924      2.00000
      6      -9.6687      2.00000
      7      -8.5051      2.00000
      8      -7.3862      2.00000
      9      -5.2596      2.00000
     10      -4.9073      2.00000
     11       0.3661      0.00000
     12       1.5510      0.00000
     13       2.5005      0.00000
     14       3.0714      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.5144      2.00000
      2     -24.5144      2.00000
      3     -13.1224      2.00000
      4     -13.1224      2.00000
      5     -11.8397      2.00000
      6     -11.8397      2.00000
      7      -8.6710      2.00000
      8      -8.6710      2.00000
      9      -4.7480      2.00000
     10      -4.7480      2.00000
     11       1.1301      0.00000
     12       1.1301      0.00000
     13       2.7392      0.00000
     14       2.7392      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -25.6990      2.00000
      2     -20.8515      2.00000
      3     -17.5262      2.00000
      4     -14.0780      2.00000
      5     -11.7785      2.00000
      6     -10.0175      2.00000
      7      -8.4160      2.00000
      8      -7.4518      2.00000
      9      -5.4079      2.00000
     10      -5.2602      2.00000
     11       0.3607      0.00000
     12       2.4960      0.00000
     13       3.1315      0.00000
     14       3.2190      0.00000

 k-point     5 :       0.2500    0.1429    0.0000
  band No.  band energies     occupation 
      1     -25.3029      2.00000
      2     -22.3277      2.00000
      3     -15.5445      2.00000
      4     -13.7109      2.00000
      5     -11.4136      2.00000
      6     -10.8404      2.00000
      7      -9.7486      2.00000
      8      -8.0286      2.00000
      9      -5.0243      2.00000
     10      -4.8734      2.00000
     11       0.6927      0.00000
     12       2.5060      0.00000
     13       2.8831      0.00000
     14       3.2519      0.00000

 k-point     6 :       0.5000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -24.1378      2.00000
      2     -24.1378      2.00000
      3     -12.9929      2.00000
      4     -12.9929      2.00000
      5     -11.9282      2.00000
      6     -11.9282      2.00000
      7      -9.9193      2.00000
      8      -9.9193      2.00000
      9      -4.6284      2.00000
     10      -4.6284      2.00000
     11       1.4900      0.00000
     12       1.4900      0.00000
     13       3.9838      0.00000
     14       3.9838      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -24.5457      2.00000
      2     -20.1507      2.00000
      3     -17.0037      2.00000
      4     -14.1744      2.00000
      5     -13.1006      2.00000
      6     -11.3747      2.00000
      7      -9.5515      2.00000
      8      -9.3767      2.00000
      9      -5.4138      2.00000
     10      -4.7112      2.00000
     11       1.2385      0.00000
     12       3.3668      0.00000
     13       3.6510      0.00000
     14       4.2610      0.00000

 k-point     8 :       0.2500    0.2857    0.0000
  band No.  band energies     occupation 
      1     -24.1630      2.00000
      2     -21.3779      2.00000
      3     -16.0840      2.00000
      4     -13.2193      2.00000
      5     -12.9829      2.00000
      6     -12.2207      2.00000
      7     -10.2492      2.00000
      8      -8.9543      2.00000
      9      -5.0840      2.00000
     10      -4.6927      2.00000
     11       1.2551      0.00000
     12       2.8266      0.00000
     13       3.4380      0.00000
     14       4.4989      0.00000

 k-point     9 :       0.5000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -23.0489      2.00000
      2     -23.0489      2.00000
      3     -14.6923      2.00000
      4     -14.6923      2.00000
      5     -11.5612      2.00000
      6     -11.5612      2.00000
      7     -10.3766      2.00000
      8     -10.3766      2.00000
      9      -4.7168      2.00000
     10      -4.7168      2.00000
     11       1.9451      0.00000
     12       1.9451      0.00000
     13       3.9069      0.00000
     14       3.9069      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -22.7222      2.00000
      2     -20.6541      2.00000
      3     -16.6113      2.00000
      4     -14.5735      2.00000
      5     -13.7680      2.00000
      6     -11.7709      2.00000
      7     -11.1791      2.00000
      8      -9.8084      2.00000
      9      -5.2841      2.00000
     10      -4.7040      2.00000
     11       2.4704      0.00000
     12       3.5274      0.00000
     13       5.1408      0.00000
     14       5.1918      0.00000

 k-point    11 :       0.2500    0.4286    0.0000
  band No.  band energies     occupation 
      1     -22.3951      2.00000
      2     -20.7878      2.00000
      3     -17.4413      2.00000
      4     -15.8439      2.00000
      5     -12.1144      2.00000
      6     -11.1197      2.00000
      7     -10.3826      2.00000
      8      -9.9681      2.00000
      9      -5.3955      2.00000
     10      -4.9328      2.00000
     11       2.0858      0.00000
     12       3.2965      0.00000
     13       3.9129      0.00000
     14       5.5219      0.00000

 k-point    12 :       0.5000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -21.5436      2.00000
      2     -21.5436      2.00000
      3     -17.2793      2.00000
      4     -17.2793      2.00000
      5     -10.5691      2.00000
      6     -10.5691      2.00000
      7     -10.0645      2.00000
      8     -10.0645      2.00000
      9      -5.3160      2.00000
     10      -5.3160      2.00000
     11       1.8348      0.00000
     12       1.8348      0.00000
     13       4.1264      0.00000
     14       4.1264      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
 10.330  13.740  -0.000  -0.004   0.000   0.000   0.013  -0.000
 13.740  18.275  -0.000  -0.006   0.000   0.000   0.017  -0.000
 -0.000  -0.000  -4.464  -0.000   0.000   8.742   0.000  -0.000
 -0.004  -0.006  -0.000  -4.457   0.000   0.000   8.728  -0.000
  0.000   0.000   0.000   0.000  -4.464  -0.000  -0.000   8.742
  0.000   0.000   8.742   0.000  -0.000 -19.265  -0.000   0.000
  0.013   0.017   0.000   8.728  -0.000  -0.000 -19.238   0.000
 -0.000  -0.000  -0.000  -0.000   8.742   0.000   0.000 -19.265
 total augmentation occupancy for first ion, spin component:           1
  7.275  -3.217   0.000  -0.079  -0.000   0.000  -0.035  -0.000
 -3.217   1.523   0.000   0.125   0.000   0.000   0.027   0.000
  0.000   0.000   1.505   0.000  -0.000   0.137   0.000   0.000
 -0.079   0.125   0.000   1.562   0.000   0.000   0.125   0.000
 -0.000   0.000   0.000   0.000   1.504   0.000   0.000   0.137
  0.000   0.000   0.137   0.000   0.000   0.015   0.000   0.000
 -0.035   0.027   0.000   0.125   0.000   0.000   0.011   0.000
 -0.000   0.000   0.000   0.000   0.137   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0313: real time    0.0314
    FORLOC:  cpu time    0.0043: real time    0.0043
    FORNL :  cpu time    0.0080: real time    0.0083
    STRESS:  cpu time    0.0739: real time    0.0742
    FORCOR:  cpu time    0.0390: real time    0.0391
    FORHAR:  cpu time    0.0111: real time    0.0113
    MIXING:  cpu time    0.0031: real time    0.0031
    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)   -0.41968

 E6    (eV) :    -0.3042
 E8    (eV) :    -0.1155
 % E8        : 27.51
    FORVDW:  cpu time    0.0296: real time    0.0316

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    10.04851    10.04851    10.04851
  Ewald    4190.79282  4190.76258 -4840.23757    -0.00000    -0.00000     0.02535
  Hartree  4194.42088  4194.40927 -4133.92297    -0.00000     0.00000     0.00591
  E(xc)     -79.30908   -79.30916   -80.32443    -0.00000     0.00000     0.00011
  Local   -8610.14089 -8610.11474  8710.97055    -0.00000     0.00000    -0.02948
  n-local   -34.94380   -34.94360   -43.23310     0.18829     0.11700    -0.00069
  augment     1.15394     1.15427     2.45274    -0.00000     0.00000    -0.00002
  Kinetic   327.38477   327.38541   373.42516    -2.05217    -1.02202     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42061    -0.42060    -0.04686    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.01345    -1.02807    -0.86796     0.00000     0.00000     0.00118
  in kB      -9.16179    -9.29397    -7.84656     0.00000     0.00000     0.01064
  external pressure =       -8.77 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      177.23
      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 18.000000000     0.000000000  0.000000000  0.055555556

  length of vectors
     4.129367352  2.384390116 18.000000000     0.242167847  0.419394458  0.055555556


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.286E-01 -.145E-08 -.115E+03   0.243E-01 0.334E-07 0.119E+03   0.440E-02 0.140E-16 -.471E+01   -.155E-06 -.673E-14 -.244E-04
   -.286E-01 -.264E-07 -.115E+03   0.244E-01 -.334E-07 0.119E+03   0.440E-02 0.220E-16 -.471E+01   -.155E-06 0.107E-13 -.244E-04
   -.388E-04 -.360E-10 -.148E+03   0.163E-03 0.947E-09 0.153E+03   0.189E-03 0.177E-18 -.509E+01   -.148E-07 -.820E-16 0.190E-05
   -.299E-04 -.107E-07 -.148E+03   0.162E-03 -.947E-09 0.153E+03   0.189E-03 0.217E-18 -.509E+01   -.148E-07 0.127E-14 0.190E-05
   0.238E-01 -.829E-09 0.241E+03   -.245E-01 0.349E-07 -.272E+03   0.262E-03 -.190E-17 0.315E+02   -.550E-06 -.342E-14 -.316E-04
   0.238E-01 -.834E-07 0.241E+03   -.245E-01 -.349E-07 -.272E+03   0.262E-03 0.236E-17 0.315E+02   -.550E-06 -.843E-15 -.316E-04
 -----------------------------------------------------------------------------------------------
   -.953E-02 -.123E-06 -.433E+02   0.777E-15 0.699E-14 0.568E-13   0.969E-02 0.368E-16 0.433E+02   -.144E-05 0.885E-15 -.108E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.56291      0.00000      1.68468         0.000147     -0.000000     -0.713541
      1.49823      1.19220      1.68468         0.000147     -0.000000     -0.713541
      3.56289      0.00000      2.81873         0.000289      0.000000     -0.016886
      1.49821      1.19220      2.81873         0.000289      0.000000     -0.016886
      2.18645      0.00000      1.17515        -0.000436      0.000000      0.730426
      0.12176      1.19220      1.17515        -0.000436     -0.000000      0.730426
 -----------------------------------------------------------------------------------
    total drift:                                0.000166     -0.000000      0.000032


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.42496152 eV

  energy  without entropy=      -41.42496152  energy(sigma->0) =      -41.42496152
  enthalpy is  TOTEN    =       -41.42485090 eV   P V=        0.00011062



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


    POTLOK:  cpu time    0.0378: real time    0.0379


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


     LOOP+:  cpu time    5.5333: real time    5.5695
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    43644. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2774. kBytes
   fftplans  :       3311. kBytes
   grid      :       5992. kBytes
   one-center:          3. kBytes
   wavefun   :       1564. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        6.230
                            User time (sec):        6.035
                          System time (sec):        0.195
                         Elapsed time (sec):        6.314
  
                   Maximum memory used (kb):       77428.
                   Average memory used (kb):           0.
  
                          Minor page faults:        20668
                          Major page faults:            0
                 Voluntary context switches:         2587
