 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.27  11:13:02
 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  0.000  0.013  0.584-   3 1.13   6 1.46   6 1.46   5 1.49
   2  0.500  0.987  0.084-   4 1.13   5 1.46   5 1.46   6 1.49
   3  0.000  0.049  0.649-   1 1.13
   4  0.500  0.951  0.149-   2 1.13
   5  0.000  0.009  0.215-   2 1.46   2 1.46   1 1.49
   6  0.500  0.991  0.715-   1 1.46   1 1.46   2 1.49
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     2.3795399666
 B/A-ratio  =     1.6892172086
 C/A-ratio  =    12.6074789334
  
  Lattice vectors:
  
 A1 = (  -2.3795399666,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0195598602)
 A3 = (   0.0000000000, -30.0000000000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  4 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.
 The point group associated with its full space group is C_2v.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  4 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.
 The point group associated with its full space group is C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
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     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3    -1.000000   180.000000     0.000000     1.000000     0.000000    -0.500000     0.000000    -0.500000
    4     1.000000   179.999999     0.000000     0.000000     1.000000    -0.500000     0.000000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     15 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.111111  0.000000  0.000000      2.000000
  0.222222  0.000000  0.000000      2.000000
  0.333333  0.000000  0.000000      2.000000
  0.444444  0.000000  0.000000      2.000000
  0.000000  0.000000  0.250000      2.000000
  0.111111  0.000000  0.250000      4.000000
  0.222222  0.000000  0.250000      4.000000
  0.333333  0.000000  0.250000      4.000000
  0.444444  0.000000  0.250000      4.000000
  0.000000  0.000000  0.500000      1.000000
  0.111111  0.000000  0.500000      2.000000
  0.222222  0.000000  0.500000      2.000000
  0.333333  0.000000  0.500000      2.000000
  0.444444  0.000000  0.500000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.046694  0.000000  0.000000      2.000000
  0.093389  0.000000  0.000000      2.000000
  0.140083  0.000000  0.000000      2.000000
  0.186777  0.000000  0.000000      2.000000
  0.000000  0.000000  0.062196      2.000000
  0.046694  0.000000  0.062196      4.000000
  0.093389  0.000000  0.062196      4.000000
  0.140083  0.000000  0.062196      4.000000
  0.186777  0.000000  0.062196      4.000000
  0.000000  0.000000  0.124392      1.000000
  0.046694  0.000000  0.124392      2.000000
  0.093389  0.000000  0.124392      2.000000
  0.140083  0.000000  0.124392      2.000000
  0.186777  0.000000  0.124392      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     15   k-points in BZ     NKDIM =     15   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 = 268800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11726
   dimension x,y,z NGX =    24 NGY =  280 NGZ =   40
   dimension x,y,z NGXF=    48 NGYF=  560 NGZF=   80
   support grid    NGXF=    48 NGYF=  560 NGZF=   80
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.77, 15.52, 16.54 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.54, 31.03, 33.09 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.   5.49 69.19  9.27*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=  -0.129E-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.               =      47.82       322.73
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.673732  1.273169  6.175888  0.453915
  Thomas-Fermi vector in A             =   1.750240
 
 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 :      286.94
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 30.000000000  4.019559860     0.420249298  0.033333333  0.248783458


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.028
   0.04669437  0.00000000  0.00000000       0.056
   0.09338873  0.00000000  0.00000000       0.056
   0.14008310  0.00000000  0.00000000       0.056
   0.18677747  0.00000000  0.00000000       0.056
   0.00000000  0.00000000  0.06219586       0.056
   0.04669437  0.00000000  0.06219586       0.111
   0.09338873  0.00000000  0.06219586       0.111
   0.14008310  0.00000000  0.06219586       0.111
   0.18677747  0.00000000  0.06219586       0.111
   0.00000000  0.00000000  0.12439173       0.028
   0.04669437  0.00000000  0.12439173       0.056
   0.09338873  0.00000000  0.12439173       0.056
   0.14008310  0.00000000  0.12439173       0.056
   0.18677747  0.00000000  0.12439173       0.056
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.028
   0.11111111  0.00000000  0.00000000       0.056
   0.22222222  0.00000000  0.00000000       0.056
   0.33333333  0.00000000  0.00000000       0.056
   0.44444444  0.00000000  0.00000000       0.056
   0.00000000  0.00000000  0.25000000       0.056
   0.11111111  0.00000000  0.25000000       0.111
   0.22222222  0.00000000  0.25000000       0.111
   0.33333333  0.00000000  0.25000000       0.111
   0.44444444  0.00000000  0.25000000       0.111
   0.00000000  0.00000000  0.50000000       0.028
   0.11111111  0.00000000  0.50000000       0.056
   0.22222222  0.00000000  0.50000000       0.056
   0.33333333  0.00000000  0.50000000       0.056
   0.44444444  0.00000000  0.50000000       0.056
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.01281426  0.58353001
   0.50000000  0.98718574  0.08353001
   0.00000000  0.04930434  0.64862001
   0.50000000  0.95069566  0.14862001
   0.00000000  0.00948422  0.21475001
   0.50000000  0.99051578  0.71474999
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.38442790  2.34553380
   1.18976998 29.61557210  0.33575387
   0.00000000  1.47913011  2.60716695
   1.18976998 28.52086989  0.59738702
   0.00000000  0.28452668  0.86320051
   1.18976998 29.71547332  2.87298038
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   14815
 k-point  2 :   0.1111 0.0000 0.0000  plane waves:   14831
 k-point  3 :   0.2222 0.0000 0.0000  plane waves:   14743
 k-point  4 :   0.3333 0.0000 0.0000  plane waves:   14715
 k-point  5 :   0.4444 0.0000 0.0000  plane waves:   14671
 k-point  6 :   0.0000 0.0000 0.2500  plane waves:   14807
 k-point  7 :   0.1111 0.0000 0.2500  plane waves:   14784
 k-point  8 :   0.2222 0.0000 0.2500  plane waves:   14771
 k-point  9 :   0.3333 0.0000 0.2500  plane waves:   14716
 k-point 10 :   0.4444 0.0000 0.2500  plane waves:   14634
 k-point 11 :   0.0000 0.0000 0.5000  plane waves:   14818
 k-point 12 :   0.1111 0.0000 0.5000  plane waves:   14802
 k-point 13 :   0.2222 0.0000 0.5000  plane waves:   14758
 k-point 14 :   0.3333 0.0000 0.5000  plane waves:   14730
 k-point 15 :   0.4444 0.0000 0.5000  plane waves:   14654

 maximum and minimum number of plane-waves per node :      1881     1817

 maximum number of plane-waves:     14831
 maximum index in each direction: 
   IXMAX=    5   IYMAX=   69   IZMAX=    9
   IXMIN=   -5   IYMIN=  -69   IZMIN=   -9


 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    54523. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       5577. kBytes
   fftplans  :       5662. kBytes
   grid      :      10120. kBytes
   one-center:          3. kBytes
   wavefun   :       3161. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY =139   NGZ = 19
  (NGX  = 48   NGY  =560   NGZ  = 80)
  gives a total of  29051 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          806 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.269
 Maximum number of real-space cells 7x 1x 4
 Maximum number of reciprocal cells 1x11x 2

    FEWALD:  cpu time    0.0015: real time    0.0015


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


    POTLOK:  cpu time    0.0775: real time    0.0845
    SETDIJ:  cpu time    0.0009: real time    0.0010
     EDDAV:  cpu time    0.2775: real time    0.2804
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.3564: real time    0.3665

 eigenvalue-minimisations  :   428
 total energy-change (2. order) : 0.2116174E+03  (-0.8490365E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00049951
  eigenvalues    EBANDS =       -70.19787678
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       211.61744978 eV

  energy without entropy =      211.61794929  energy(sigma->0) =      211.61769954


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




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


     EDDAV:  cpu time    0.4254: real time    0.4270
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.4255: real time    0.4271

 eigenvalue-minimisations  :   768
 total energy-change (2. order) :-0.2172215E+03  (-0.1947091E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.41988037
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.60405429 eV

  energy without entropy =       -5.60405429  energy(sigma->0) =       -5.60405429


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




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


     EDDAV:  cpu time    0.2829: real time    0.2839
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2830: real time    0.2841

 eigenvalue-minimisations  :   458
 total energy-change (2. order) :-0.3611459E+02  (-0.3602998E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -323.53446709
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.71864101 eV

  energy without entropy =      -41.71864101  energy(sigma->0) =      -41.71864101


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




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


     EDDAV:  cpu time    0.3499: real time    0.3510
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3501: real time    0.3512

 eigenvalue-minimisations  :   610
 total energy-change (2. order) :-0.1259295E+01  (-0.1255254E+01)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -324.79376229
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.97793622 eV

  energy without entropy =      -42.97793622  energy(sigma->0) =      -42.97793622


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




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


     EDDAV:  cpu time    0.3289: real time    0.3299
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0486: real time    0.0489
    MIXING:  cpu time    0.0040: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.3816: real time    0.3833

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.1864811E-01  (-0.1861952E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7702174 magnetization 

 Broyden mixing:
  rms(total) = 0.10397E+01    rms(broyden)= 0.10397E+01
  rms(prec ) = 0.10659E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -324.81241041
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.99658433 eV

  energy without entropy =      -42.99658433  energy(sigma->0) =      -42.99658433


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




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


    POTLOK:  cpu time    0.0652: real time    0.0655
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.3355: real time    0.3363
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0455: real time    0.0456
    MIXING:  cpu time    0.0038: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.4506: real time    0.4520

 eigenvalue-minimisations  :   606
 total energy-change (2. order) : 0.1642882E+01  (-0.3185445E+00)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7050392 magnetization 

 Broyden mixing:
  rms(total) = 0.55229E+00    rms(broyden)= 0.55229E+00
  rms(prec ) = 0.56312E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6394
  1.6394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8002.74861511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.52944667
  PAW double counting   =       988.60559391     -992.52528571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -298.29556833
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.35370221 eV

  energy without entropy =      -41.35370221  energy(sigma->0) =      -41.35370221


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




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


    POTLOK:  cpu time    0.0630: real time    0.0636
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.3327: real time    0.3338
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0455: real time    0.0456
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.4467: real time    0.4483

 eigenvalue-minimisations  :   588
 total energy-change (2. order) : 0.3933908E+00  (-0.7238315E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6904234 magnetization 

 Broyden mixing:
  rms(total) = 0.21251E+00    rms(broyden)= 0.21251E+00
  rms(prec ) = 0.21569E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7637
  1.1711  2.3564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8022.25408360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.48976275
  PAW double counting   =      1435.93589210    -1440.11972168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.09288734
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.96031140 eV

  energy without entropy =      -40.96031140  energy(sigma->0) =      -40.96031140


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




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


    POTLOK:  cpu time    0.0632: real time    0.0637
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.3541: real time    0.3552
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0485: real time    0.0486
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.4717: real time    0.4734

 eigenvalue-minimisations  :   600
 total energy-change (2. order) : 0.3319729E-01  (-0.1004945E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6893163 magnetization 

 Broyden mixing:
  rms(total) = 0.56502E-01    rms(broyden)= 0.56502E-01
  rms(prec ) = 0.58688E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7512
  1.1058  2.3507  1.7969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8031.29194509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.86158815
  PAW double counting   =      1709.72777687    -1714.00255778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.30270262
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92711411 eV

  energy without entropy =      -40.92711411  energy(sigma->0) =      -40.92711411


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




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


    POTLOK:  cpu time    0.0642: real time    0.0645
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.3448: real time    0.3457
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0454: real time    0.0456
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.4598: real time    0.4612

 eigenvalue-minimisations  :   610
 total energy-change (2. order) : 0.4491100E-02  (-0.1322513E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6891066 magnetization 

 Broyden mixing:
  rms(total) = 0.11489E-01    rms(broyden)= 0.11489E-01
  rms(prec ) = 0.15453E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6365
  2.4614  1.0790  1.0790  1.9265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8033.77567449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85759039
  PAW double counting   =      1743.17003085    -1747.42927178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.82602434
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92262301 eV

  energy without entropy =      -40.92262301  energy(sigma->0) =      -40.92262301


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




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


    POTLOK:  cpu time    0.0630: real time    0.0634
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3288: real time    0.3296
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0472: real time    0.0474
    MIXING:  cpu time    0.0035: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.4448: real time    0.4461

 eigenvalue-minimisations  :   596
 total energy-change (2. order) : 0.1205204E-02  (-0.9492181E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6888336 magnetization 

 Broyden mixing:
  rms(total) = 0.70949E-02    rms(broyden)= 0.70949E-02
  rms(prec ) = 0.10896E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6952
  2.3653  2.3653  1.0092  1.2444  1.4919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8035.77341745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.87566866
  PAW double counting   =      1752.47935285    -1756.73740006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.84634817
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92141781 eV

  energy without entropy =      -40.92141781  energy(sigma->0) =      -40.92141781


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




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


    POTLOK:  cpu time    0.0637: real time    0.0641
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.3222: real time    0.3231
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0457: real time    0.0459
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.4367: real time    0.4381

 eigenvalue-minimisations  :   546
 total energy-change (2. order) : 0.6403309E-03  (-0.1609143E-03)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6888567 magnetization 

 Broyden mixing:
  rms(total) = 0.48422E-02    rms(broyden)= 0.48422E-02
  rms(prec ) = 0.70151E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7439
  3.0125  2.5463  1.6853  1.0205  1.0993  1.0993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8039.02750013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.88899065
  PAW double counting   =      1747.29796624    -1751.55265132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.60830928
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92077747 eV

  energy without entropy =      -40.92077747  energy(sigma->0) =      -40.92077747


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




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


    POTLOK:  cpu time    0.0644: real time    0.0649
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.3041: real time    0.3050
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0453: real time    0.0457
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.4189: real time    0.4207

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6784717E-04  (-0.6223631E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882236 magnetization 

 Broyden mixing:
  rms(total) = 0.27467E-02    rms(broyden)= 0.27466E-02
  rms(prec ) = 0.41196E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9690
  4.0087  2.6770  2.1319  1.8317  1.0992  1.0992  0.9353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8041.26336116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90507652
  PAW double counting   =      1749.67458433    -1753.92895270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.38891868
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92084532 eV

  energy without entropy =      -40.92084532  energy(sigma->0) =      -40.92084532


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




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


    POTLOK:  cpu time    0.0644: real time    0.0648
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.3051: real time    0.3058
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0457: real time    0.0458
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.4202: real time    0.4215

 eigenvalue-minimisations  :   516
 total energy-change (2. order) :-0.7127698E-03  (-0.1867640E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882249 magnetization 

 Broyden mixing:
  rms(total) = 0.16193E-02    rms(broyden)= 0.16193E-02
  rms(prec ) = 0.21693E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0540
  5.2559  2.4480  2.4480  1.5151  1.5151  0.9333  1.1582  1.1582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8043.11133181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90725029
  PAW double counting   =      1747.13200657    -1751.38505886
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.54515066
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92155809 eV

  energy without entropy =      -40.92155809  energy(sigma->0) =      -40.92155809


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




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


    POTLOK:  cpu time    0.0637: real time    0.0642
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.2992: real time    0.2999
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0458: real time    0.0459
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.4147: real time    0.4160

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.3832849E-03  (-0.8150324E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881936 magnetization 

 Broyden mixing:
  rms(total) = 0.80798E-03    rms(broyden)= 0.80797E-03
  rms(prec ) = 0.11351E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2502
  6.9644  2.9737  2.3679  2.1304  1.5260  0.9451  1.1260  1.1260  1.0926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8043.98627012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.91030340
  PAW double counting   =      1747.28565649    -1751.53950910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.67284843
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194138 eV

  energy without entropy =      -40.92194138  energy(sigma->0) =      -40.92194138


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




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


    POTLOK:  cpu time    0.0636: real time    0.0640
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.3003: real time    0.3012
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0457: real time    0.0458
    MIXING:  cpu time    0.0037: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.4154: real time    0.4168

 eigenvalue-minimisations  :   510
 total energy-change (2. order) :-0.2974192E-03  (-0.3194987E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881891 magnetization 

 Broyden mixing:
  rms(total) = 0.44627E-03    rms(broyden)= 0.44627E-03
  rms(prec ) = 0.60246E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3622
  7.1713  3.9450  2.6267  2.0405  2.0405  1.5166  1.1552  1.1552  0.9410  1.0299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.33164636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90848362
  PAW double counting   =      1746.97147868    -1751.22523337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.32604773
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92223880 eV

  energy without entropy =      -40.92223880  energy(sigma->0) =      -40.92223880


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




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


    POTLOK:  cpu time    0.0631: real time    0.0635
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.3173: real time    0.3181
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0478: real time    0.0479
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.4344: real time    0.4359

 eigenvalue-minimisations  :   498
 total energy-change (2. order) :-0.2592119E-03  (-0.2683105E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881652 magnetization 

 Broyden mixing:
  rms(total) = 0.24133E-03    rms(broyden)= 0.24133E-03
  rms(prec ) = 0.29334E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4070
  7.8902  4.5591  2.7170  2.5150  2.0057  1.4973  1.1391  1.1391  1.1296  0.9743
  0.9110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.49227320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90873983
  PAW double counting   =      1747.51647641    -1751.77017744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.16598999
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92249801 eV

  energy without entropy =      -40.92249801  energy(sigma->0) =      -40.92249801


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




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


    POTLOK:  cpu time    0.0637: real time    0.0640
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2893: real time    0.2902
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0458: real time    0.0460
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.4044: real time    0.4059

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.7096124E-04  (-0.7938789E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881652 magnetization 

 Broyden mixing:
  rms(total) = 0.14224E-03    rms(broyden)= 0.14224E-03
  rms(prec ) = 0.17402E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4394
  8.0857  5.1039  2.8046  2.5643  1.9703  1.9703  1.4473  1.1606  1.1606  0.9325
  0.9928  1.0798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.51601351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90849109
  PAW double counting   =      1747.30657219    -1751.56013652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.14220859
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92256897 eV

  energy without entropy =      -40.92256897  energy(sigma->0) =      -40.92256897


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




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


    POTLOK:  cpu time    0.0637: real time    0.0641
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.3113: real time    0.3124
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0456: real time    0.0458
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.4255: real time    0.4272

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3275999E-04  (-0.2772820E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881752 magnetization 

 Broyden mixing:
  rms(total) = 0.52149E-04    rms(broyden)= 0.52149E-04
  rms(prec ) = 0.77897E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4334
  8.1169  5.6735  2.9668  2.5517  2.5517  1.9843  1.5038  1.1537  1.1537  1.0685
  1.0685  0.9314  0.9094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.53802350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90831956
  PAW double counting   =      1747.23636893    -1751.48998712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.12000597
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92260173 eV

  energy without entropy =      -40.92260173  energy(sigma->0) =      -40.92260173


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




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


    POTLOK:  cpu time    0.0637: real time    0.0641
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2969: real time    0.2976
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0457: real time    0.0458
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.4121: real time    0.4133

 eigenvalue-minimisations  :   498
 total energy-change (2. order) :-0.1326740E-04  (-0.8665012E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881730 magnetization 

 Broyden mixing:
  rms(total) = 0.51718E-04    rms(broyden)= 0.51718E-04
  rms(prec ) = 0.64228E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4937
  8.1590  6.1832  3.5664  2.7600  2.5307  1.9528  1.9528  1.4839  1.1617  1.1617
  0.9370  0.9851  1.0388  1.0388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.54967824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90833724
  PAW double counting   =      1747.22138197    -1751.47504484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.10833751
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92261500 eV

  energy without entropy =      -40.92261500  energy(sigma->0) =      -40.92261500


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




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


    POTLOK:  cpu time    0.0635: real time    0.0640
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2695: real time    0.2703
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0459: real time    0.0460
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.3846: real time    0.3860

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.8474694E-05  (-0.5417926E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881702 magnetization 

 Broyden mixing:
  rms(total) = 0.20827E-04    rms(broyden)= 0.20827E-04
  rms(prec ) = 0.27827E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5231
  8.2444  6.6334  4.2406  2.8383  2.4751  2.4751  1.9109  1.4932  1.1696  1.1696
  0.9377  0.9859  1.0634  1.1045  1.1045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.56266414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90834212
  PAW double counting   =      1747.22797696    -1751.48160738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.09539741
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92262347 eV

  energy without entropy =      -40.92262347  energy(sigma->0) =      -40.92262347


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




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


    POTLOK:  cpu time    0.0641: real time    0.0646
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2540: real time    0.2546
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0457: real time    0.0459
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.3696: real time    0.3710

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.2377196E-05  (-0.4960789E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881702 magnetization 

 Broyden mixing:
  rms(total) = 0.16493E-04    rms(broyden)= 0.16493E-04
  rms(prec ) = 0.19590E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5603
  8.2005  7.2037  4.6390  3.0026  2.4946  2.2215  2.2215  2.0407  1.4441  1.1542
  1.1542  1.1921  1.0796  1.0149  0.9406  0.9606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.56803492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90832037
  PAW double counting   =      1747.24042438    -1751.49404368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.09001837
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92262585 eV

  energy without entropy =      -40.92262585  energy(sigma->0) =      -40.92262585


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




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


    POTLOK:  cpu time    0.0637: real time    0.0642
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.2396: real time    0.2404
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0456: real time    0.0457
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.3568: real time    0.3582

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.1391702E-05  (-0.9260133E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881708 magnetization 

 Broyden mixing:
  rms(total) = 0.51625E-05    rms(broyden)= 0.51624E-05
  rms(prec ) = 0.66975E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6403
  8.1751  8.1751  5.3659  3.5671  2.7675  2.3943  2.3943  1.8894  1.4806  1.1541
  1.1541  1.2048  1.2048  0.9338  0.9543  1.0351  1.0351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57142252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90832807
  PAW double counting   =      1747.24085634    -1751.49448896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08662653
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92262724 eV

  energy without entropy =      -40.92262724  energy(sigma->0) =      -40.92262724


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




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


    POTLOK:  cpu time    0.0638: real time    0.0643
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2507: real time    0.2513
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0456: real time    0.0457
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.3665: real time    0.3677

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.4745855E-06  (-0.4809709E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881708 magnetization 

 Broyden mixing:
  rms(total) = 0.52427E-05    rms(broyden)= 0.52426E-05
  rms(prec ) = 0.55992E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6875
  8.5364  8.5364  5.5997  3.8531  2.8383  2.4558  2.3269  2.3269  1.8877  1.4697
  1.1551  1.1551  1.2462  1.1077  1.0093  0.9368  0.9667  0.9667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57357092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90833867
  PAW double counting   =      1747.23981709    -1751.49345071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08448822
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92262771 eV

  energy without entropy =      -40.92262771  energy(sigma->0) =      -40.92262771


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




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


    POTLOK:  cpu time    0.0648: real time    0.0652
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.2489: real time    0.2495
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0456: real time    0.0458
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.3647: real time    0.3658

 eigenvalue-minimisations  :   390
 total energy-change (2. order) :-0.1564206E-06  (-0.1611798E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881704 magnetization 

 Broyden mixing:
  rms(total) = 0.31280E-05    rms(broyden)= 0.31279E-05
  rms(prec ) = 0.32541E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6724
  9.2095  8.3467  5.7861  4.1290  2.8940  2.6701  2.4277  2.0275  1.7728  1.5251
  1.5251  1.1526  1.1526  1.1337  1.1337  0.9993  0.9993  0.9418  0.9499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57355734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90833561
  PAW double counting   =      1747.23985116    -1751.49348037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08450329
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92262787 eV

  energy without entropy =      -40.92262787  energy(sigma->0) =      -40.92262787


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




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


    POTLOK:  cpu time    0.0647: real time    0.0652
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2491: real time    0.2498
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0475: real time    0.0476
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.3672: real time    0.3685

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3165474E-07  (-0.2740867E-10)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881707 magnetization 

 Broyden mixing:
  rms(total) = 0.60745E-06    rms(broyden)= 0.60741E-06
  rms(prec ) = 0.65846E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6228
  9.3749  8.3170  5.8757  4.2122  2.9144  2.7268  2.4241  1.9861  1.9861  1.4719
  1.4719  1.3824  1.1557  1.1557  1.1009  0.9373  0.9802  0.9802  1.0014  1.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57342056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90833370
  PAW double counting   =      1747.23760443    -1751.49123516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08463668
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92262790 eV

  energy without entropy =      -40.92262790  energy(sigma->0) =      -40.92262790


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




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


    POTLOK:  cpu time    0.0655: real time    0.0659
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2493: real time    0.2499
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3164: real time    0.3174

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.8240704E-08  (-0.3868066E-11)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881707 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57345649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90833362
  PAW double counting   =      1747.23770307    -1751.49133381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08460068
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92262791 eV

  energy without entropy =      -40.92262791  energy(sigma->0) =      -40.92262791


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




 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 -60.2607       2 -60.2606       3 -40.9325       4 -40.9325       5 -73.0401
       6 -73.0401
 
 
 
 E-fermi :  -3.7924     XC(G=0):  -1.8217     alpha+bet : -1.4966


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.1173      2.00000
      2     -20.9126      2.00000
      3     -18.0700      2.00000
      4     -13.6266      2.00000
      5     -11.2590      2.00000
      6     -10.0540      2.00000
      7      -8.9152      2.00000
      8      -6.8744      2.00000
      9      -4.8383      2.00000
     10      -3.9352      2.00000
     11       0.3212      0.00000
     12       0.5084      0.00000
     13       1.2696      0.00000
     14       1.4809      0.00000

 k-point     2 :       0.1111    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8777      2.00000
      2     -20.7262      2.00000
      3     -17.8888      2.00000
      4     -13.3875      2.00000
      5     -11.1805      2.00000
      6     -11.1271      2.00000
      7      -9.0615      2.00000
      8      -7.8467      2.00000
      9      -4.8464      2.00000
     10      -3.8721      2.00000
     11       0.6087      0.00000
     12       0.7267      0.00000
     13       1.5921      0.00000
     14       1.8079      0.00000

 k-point     3 :       0.2222    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.1653      2.00000
      2     -20.2260      2.00000
      3     -17.4270      2.00000
      4     -13.3775      2.00000
      5     -12.6651      2.00000
      6     -11.0487      2.00000
      7      -9.8846      2.00000
      8      -9.4042      2.00000
      9      -4.9348      2.00000
     10      -3.8948      2.00000
     11       1.2019      0.00000
     12       1.4184      0.00000
     13       1.5823      0.00000
     14       2.5622      0.00000

 k-point     4 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0036      2.00000
      2     -19.8298      2.00000
      3     -17.0989      2.00000
      4     -14.6594      2.00000
      5     -12.7040      2.00000
      6     -11.5999      2.00000
      7     -11.1086      2.00000
      8      -9.4975      2.00000
      9      -5.2140      2.00000
     10      -4.2645      2.00000
     11       1.0853      0.00000
     12       2.5503      0.00000
     13       2.6984      0.00000
     14       4.1837      0.00000

 k-point     5 :       0.4444    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4584      2.00000
      2     -20.7590      2.00000
      3     -16.4371      2.00000
      4     -14.7954      2.00000
      5     -13.9841      2.00000
      6     -12.5656      2.00000
      7     -10.3644      2.00000
      8      -9.5017      2.00000
      9      -5.4177      2.00000
     10      -4.9530      2.00000
     11       1.8736      0.00000
     12       3.3893      0.00000
     13       4.1315      0.00000
     14       4.7886      0.00000

 k-point     6 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.6970      2.00000
      2     -22.5370      2.00000
      3     -16.2584      2.00000
      4     -12.8223      2.00000
      5     -12.2585      2.00000
      6      -9.7016      2.00000
      7      -8.8388      2.00000
      8      -7.5113      2.00000
      9      -5.3830      2.00000
     10      -4.4775      2.00000
     11       0.7406      0.00000
     12       0.9318      0.00000
     13       1.8383      0.00000
     14       2.0307      0.00000

 k-point     7 :       0.1111    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.4594      2.00000
      2     -22.3232      2.00000
      3     -16.1298      2.00000
      4     -12.6115      2.00000
      5     -12.1578      2.00000
      6     -10.7835      2.00000
      7      -9.0391      2.00000
      8      -8.4003      2.00000
      9      -5.2594      2.00000
     10      -4.4158      2.00000
     11       1.0406      0.00000
     12       1.1476      0.00000
     13       2.1614      0.00000
     14       2.3734      0.00000

 k-point     8 :       0.2222    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.7541      2.00000
      2     -21.7090      2.00000
      3     -15.9674      2.00000
      4     -12.8823      2.00000
      5     -12.3122      2.00000
      6     -11.8547      2.00000
      7     -10.3704      2.00000
      8      -9.0222      2.00000
      9      -5.1111      2.00000
     10      -4.4245      2.00000
     11       1.4211      0.00000
     12       1.8726      0.00000
     13       2.5772      0.00000
     14       3.1529      0.00000

 k-point     9 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.6101      2.00000
      2     -20.8603      2.00000
      3     -16.8132      2.00000
      4     -14.0691      2.00000
      5     -13.4527      2.00000
      6     -10.9215      2.00000
      7     -10.7374      2.00000
      8      -9.3989      2.00000
      9      -5.2434      2.00000
     10      -4.7645      2.00000
     11       1.4129      0.00000
     12       3.0919      0.00000
     13       3.2671      0.00000
     14       4.5798      0.00000

 k-point    10 :       0.4444    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.1226      2.00000
      2     -20.7460      2.00000
      3     -17.4770      2.00000
      4     -16.1437      2.00000
      5     -12.6089      2.00000
      6     -11.4772      2.00000
      7      -9.8958      2.00000
      8      -9.3993      2.00000
      9      -5.5813      2.00000
     10      -5.3672      2.00000
     11       2.2154      0.00000
     12       3.5643      0.00000
     13       4.1599      0.00000
     14       5.0083      0.00000

 k-point    11 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.4615      2.00000
      2     -24.4615      2.00000
      3     -14.0812      2.00000
      4     -14.0812      2.00000
      5     -10.4957      2.00000
      6     -10.4957      2.00000
      7      -8.7344      2.00000
      8      -8.7344      2.00000
      9      -5.4770      2.00000
     10      -5.4770      2.00000
     11       2.0431      0.00000
     12       2.0431      0.00000
     13       2.6243      0.00000
     14       2.6243      0.00000

 k-point    12 :       0.1111    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2310      2.00000
      2     -24.2310      2.00000
      3     -13.9831      2.00000
      4     -13.9831      2.00000
      5     -10.5523      2.00000
      6     -10.5523      2.00000
      7      -9.5993      2.00000
      8      -9.5993      2.00000
      9      -5.3785      2.00000
     10      -5.3785      2.00000
     11       2.3221      0.00000
     12       2.3221      0.00000
     13       2.9355      0.00000
     14       2.9355      0.00000

 k-point    13 :       0.2222    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.5516      2.00000
      2     -23.5516      2.00000
      3     -14.1151      2.00000
      4     -14.1151      2.00000
      5     -11.7298      2.00000
      6     -11.7298      2.00000
      7      -9.8118      2.00000
      8      -9.8118      2.00000
      9      -5.2600      2.00000
     10      -5.2600      2.00000
     11       2.6144      0.00000
     12       2.6144      0.00000
     13       3.5095      0.00000
     14       3.5095      0.00000

 k-point    14 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.4793      2.00000
      2     -22.4793      2.00000
      3     -15.7407      2.00000
      4     -15.7407      2.00000
      5     -11.8089      2.00000
      6     -11.8089      2.00000
      7      -9.4863      2.00000
      8      -9.4863      2.00000
      9      -5.3643      2.00000
     10      -5.3643      2.00000
     11       2.4124      0.00000
     12       2.4124      0.00000
     13       4.2049      0.00000
     14       4.2049      0.00000

 k-point    15 :       0.4444    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.2874      2.00000
      2     -21.2874      2.00000
      3     -17.5627      2.00000
      4     -17.5627      2.00000
      5     -11.2733      2.00000
      6     -11.2733      2.00000
      7      -9.3238      2.00000
      8      -9.3238      2.00000
      9      -5.6160      2.00000
     10      -5.6160      2.00000
     11       2.3283      0.00000
     12       2.3283      0.00000
     13       4.3803      0.00000
     14       4.3803      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
 10.329  13.739  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.739  18.274  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.457   0.003   0.000   8.729  -0.005  -0.000
 -0.002  -0.002   0.003  -4.465  -0.000  -0.005   8.745   0.000
  0.000   0.000   0.000  -0.000  -4.466  -0.000   0.000   8.746
  0.018   0.023   8.729  -0.005  -0.000 -19.240   0.010   0.000
  0.005   0.007  -0.005   8.745   0.000   0.010 -19.273  -0.000
 -0.000  -0.000  -0.000   0.000   8.746   0.000  -0.000 -19.274
 total augmentation occupancy for first ion, spin component:           1
  7.192  -3.169  -0.112   0.007   0.000  -0.039  -0.005   0.000
 -3.169   1.498   0.155   0.024   0.000   0.029   0.005   0.000
 -0.112   0.155   1.600   0.031   0.000   0.126  -0.004   0.000
  0.007   0.024   0.031   1.447   0.000  -0.004   0.132   0.000
  0.000   0.000   0.000   0.000   1.493   0.000   0.000   0.137
 -0.039   0.029   0.126  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.132   0.000  -0.001   0.014   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    0.0456: real time    0.0457
    FORLOC:  cpu time    0.0072: real time    0.0072
    FORNL :  cpu time    0.0144: real time    0.0145
    STRESS:  cpu time    0.1465: real time    0.1474
    FORCOR:  cpu time    0.0714: real time    0.0717
    FORHAR:  cpu time    0.0209: real time    0.0210
    MIXING:  cpu time    0.0048: real time    0.0048
    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)   -0.41904

 E6    (eV) :    -0.3034
 E8    (eV) :    -0.1156
 % E8        : 27.60
    FORVDW:  cpu time    0.0245: real time    0.0264

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.20644     6.20644     6.20644
  Ewald    7981.31857 -8595.62282  7949.80166    -0.00000     0.00000    -0.00000
  Hartree  7980.39440 -7908.21782  7972.39687    -0.00000     0.00000     0.00000
  E(xc)     -79.46308   -80.34684   -79.46340    -0.00000     0.00000     0.00000
  Local  -16181.63969 16248.44318-16148.00046     0.00000    -0.00000     0.00000
  n-local   -35.75814   -43.42382   -36.18426    -0.00000     0.00000     0.22810
  augment     1.21670     2.43127     1.36905     0.00000    -0.00000     0.00000
  Kinetic   327.25155   369.56710   333.41223     0.00000    -0.00000    -1.55633
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42344    -0.06753    -0.42703     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89669    -1.03084    -0.88890     0.00000     0.00000     0.00000
  in kB      -5.00678    -5.75587    -4.96329     0.00000     0.00000     0.00000
  external pressure =       -5.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      286.94
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 30.000000000  4.019559860     0.420249298  0.033333333  0.248783458


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.304E-08 -.212E+03 -.748E+01   -.666E-07 0.218E+03 0.933E+01   0.597E-17 -.565E+01 -.177E+01   -.169E-14 0.368E-05 0.565E-06
   0.529E-07 0.212E+03 -.748E+01   0.666E-07 -.218E+03 0.933E+01   0.485E-17 0.565E+01 -.177E+01   0.600E-14 -.368E-05 0.565E-06
   0.637E-10 -.170E+03 -.102E+02   -.141E-08 0.175E+03 0.114E+02   -.506E-19 -.526E+01 -.129E+01   -.235E-15 -.722E-06 -.248E-06
   0.222E-07 0.170E+03 -.102E+02   0.141E-08 -.175E+03 0.114E+02   -.431E-19 0.526E+01 -.129E+01   0.437E-15 0.722E-06 -.248E-06
   0.165E-08 -.219E+03 0.131E+02   -.701E-07 0.243E+03 -.208E+02   0.173E-17 -.239E+02 0.770E+01   -.246E-14 0.694E-07 0.708E-08
   0.167E-06 0.219E+03 0.131E+02   0.701E-07 -.243E+03 -.208E+02   0.663E-18 0.239E+02 0.770E+01   -.117E-14 -.694E-07 0.701E-08
 -----------------------------------------------------------------------------------------------
   0.246E-06 0.502E-05 -.927E+01   0.118E-13 0.284E-13 -.355E-14   0.131E-16 -.355E-14 0.927E+01   0.881E-15 -.277E-11 0.648E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.38443      2.34553        -0.000000      0.158051      0.072579
      1.18977     29.61557      0.33575        -0.000000     -0.158051      0.072579
      0.00000      1.47913      2.60717         0.000000     -0.325745     -0.073492
      1.18977     28.52087      0.59739         0.000000      0.325745     -0.073492
      0.00000      0.28453      0.86320        -0.000000     -0.230489      0.000913
      1.18977     29.71547      2.87298         0.000000      0.230489      0.000913
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000076


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.34167127 eV

  energy  without entropy=      -41.34167127  energy(sigma->0) =      -41.34167127
  enthalpy is  TOTEN    =       -41.34149217 eV   P V=        0.00017909



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


    POTLOK:  cpu time    0.0676: real time    0.0678


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


     LOOP+:  cpu time   10.7878: real time   10.8392
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    54523. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       5577. kBytes
   fftplans  :       5662. kBytes
   grid      :      10120. kBytes
   one-center:          3. kBytes
   wavefun   :       3161. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       11.708
                            User time (sec):       11.305
                          System time (sec):        0.403
                         Elapsed time (sec):       11.822
  
                   Maximum memory used (kb):       97564.
                   Average memory used (kb):           0.
  
                          Minor page faults:        32190
                          Major page faults:            0
                 Voluntary context switches:         1515
