 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.27  11:06:36
 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

 
 

Automatic generation of k-mesh.
 generate k-points for:    9    1    6
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     20 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  0.166667      2.000000
  0.111111  0.000000  0.166667      4.000000
  0.222222  0.000000  0.166667      4.000000
  0.333333  0.000000  0.166667      4.000000
  0.444444  0.000000  0.166667      4.000000
  0.000000  0.000000  0.333333      2.000000
  0.111111  0.000000  0.333333      4.000000
  0.222222  0.000000  0.333333      4.000000
  0.333333  0.000000  0.333333      4.000000
  0.444444  0.000000  0.333333      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  0.041464      2.000000
  0.046694  0.000000  0.041464      4.000000
  0.093389  0.000000  0.041464      4.000000
  0.140083  0.000000  0.041464      4.000000
  0.186777  0.000000  0.041464      4.000000
  0.000000  0.000000  0.082928      2.000000
  0.046694  0.000000  0.082928      4.000000
  0.093389  0.000000  0.082928      4.000000
  0.140083  0.000000  0.082928      4.000000
  0.186777  0.000000  0.082928      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 =     20   k-points in BZ     NKDIM =     20   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: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.019
   0.04669437  0.00000000  0.00000000       0.037
   0.09338873  0.00000000  0.00000000       0.037
   0.14008310  0.00000000  0.00000000       0.037
   0.18677747  0.00000000  0.00000000       0.037
   0.00000000  0.00000000  0.04146391       0.037
   0.04669437  0.00000000  0.04146391       0.074
   0.09338873  0.00000000  0.04146391       0.074
   0.14008310  0.00000000  0.04146391       0.074
   0.18677747  0.00000000  0.04146391       0.074
   0.00000000  0.00000000  0.08292782       0.037
   0.04669437  0.00000000  0.08292782       0.074
   0.09338873  0.00000000  0.08292782       0.074
   0.14008310  0.00000000  0.08292782       0.074
   0.18677747  0.00000000  0.08292782       0.074
   0.00000000  0.00000000  0.12439173       0.019
   0.04669437  0.00000000  0.12439173       0.037
   0.09338873  0.00000000  0.12439173       0.037
   0.14008310  0.00000000  0.12439173       0.037
   0.18677747  0.00000000  0.12439173       0.037
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.019
   0.11111111  0.00000000  0.00000000       0.037
   0.22222222  0.00000000  0.00000000       0.037
   0.33333333  0.00000000  0.00000000       0.037
   0.44444444  0.00000000  0.00000000       0.037
   0.00000000  0.00000000  0.16666667       0.037
   0.11111111  0.00000000  0.16666667       0.074
   0.22222222  0.00000000  0.16666667       0.074
   0.33333333  0.00000000  0.16666667       0.074
   0.44444444  0.00000000  0.16666667       0.074
   0.00000000  0.00000000  0.33333333       0.037
   0.11111111  0.00000000  0.33333333       0.074
   0.22222222  0.00000000  0.33333333       0.074
   0.33333333  0.00000000  0.33333333       0.074
   0.44444444  0.00000000  0.33333333       0.074
   0.00000000  0.00000000  0.50000000       0.019
   0.11111111  0.00000000  0.50000000       0.037
   0.22222222  0.00000000  0.50000000       0.037
   0.33333333  0.00000000  0.50000000       0.037
   0.44444444  0.00000000  0.50000000       0.037
 
 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 0.1667  plane waves:   14781
 k-point  7 :   0.1111 0.0000 0.1667  plane waves:   14777
 k-point  8 :   0.2222 0.0000 0.1667  plane waves:   14757
 k-point  9 :   0.3333 0.0000 0.1667  plane waves:   14715
 k-point 10 :   0.4444 0.0000 0.1667  plane waves:   14681
 k-point 11 :   0.0000 0.0000 0.3333  plane waves:   14808
 k-point 12 :   0.1111 0.0000 0.3333  plane waves:   14776
 k-point 13 :   0.2222 0.0000 0.3333  plane waves:   14797
 k-point 14 :   0.3333 0.0000 0.3333  plane waves:   14744
 k-point 15 :   0.4444 0.0000 0.3333  plane waves:   14641
 k-point 16 :   0.0000 0.0000 0.5000  plane waves:   14818
 k-point 17 :   0.1111 0.0000 0.5000  plane waves:   14802
 k-point 18 :   0.2222 0.0000 0.5000  plane waves:   14758
 k-point 19 :   0.3333 0.0000 0.5000  plane waves:   14730
 k-point 20 :   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    57376. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       7376. kBytes
   fftplans  :       5662. kBytes
   grid      :      10120. kBytes
   one-center:          3. kBytes
   wavefun   :       4215. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 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    0.0014: real time    0.0014


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


    POTLOK:  cpu time    0.0768: real time    0.0795
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3551: real time    0.3588
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.4334: real time    0.4398

 eigenvalue-minimisations  :   584
 total energy-change (2. order) : 0.2092519E+03  (-0.8621125E+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 =        -0.00033289
  eigenvalues    EBANDS =       -72.56356365
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       209.25192953 eV

  energy without entropy =      209.25226242  energy(sigma->0) =      209.25209597


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




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


     EDDAV:  cpu time    0.5238: real time    0.5250
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5239: real time    0.5252

 eigenvalue-minimisations  :  1010
 total energy-change (2. order) :-0.2158608E+03  (-0.1943015E+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 =      -288.42471418
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.60888810 eV

  energy without entropy =       -6.60888810  energy(sigma->0) =       -6.60888810


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




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


     EDDAV:  cpu time    0.3903: real time    0.3914
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3905: real time    0.3916

 eigenvalue-minimisations  :   660
 total energy-change (2. order) :-0.3541179E+02  (-0.3534678E+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 =      -323.83650476
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.02067869 eV

  energy without entropy =      -42.02067869  energy(sigma->0) =      -42.02067869


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




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


     EDDAV:  cpu time    0.4261: real time    0.4273
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.4263: real time    0.4275

 eigenvalue-minimisations  :   796
 total energy-change (2. order) :-0.9576959E+00  (-0.9547422E+00)
 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 =      -324.79420066
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.97837459 eV

  energy without entropy =      -42.97837459  energy(sigma->0) =      -42.97837459


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




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


     EDDAV:  cpu time    0.4249: real time    0.4262
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0614: real time    0.0620
    MIXING:  cpu time    0.0040: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.4905: real time    0.4928

 eigenvalue-minimisations  :   796
 total energy-change (2. order) :-0.1832805E-01  (-0.1830176E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7702460 magnetization 

 Broyden mixing:
  rms(total) = 0.10399E+01    rms(broyden)= 0.10398E+01
  rms(prec ) = 0.10660E+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 =      -324.81252871
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.99670264 eV

  energy without entropy =      -42.99670264  energy(sigma->0) =      -42.99670264


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




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


    POTLOK:  cpu time    0.0647: real time    0.0651
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.4327: real time    0.4338
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0506: real time    0.0508
    MIXING:  cpu time    0.0037: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.5531: real time    0.5549

 eigenvalue-minimisations  :   802
 total energy-change (2. order) : 0.1643410E+01  (-0.3177538E+00)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7053381 magnetization 

 Broyden mixing:
  rms(total) = 0.55205E+00    rms(broyden)= 0.55205E+00
  rms(prec ) = 0.56287E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6420
  1.6420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8002.75058704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.52954427
  PAW double counting   =       988.68217126     -992.60188899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -298.29325895
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.35329308 eV

  energy without entropy =      -41.35329308  energy(sigma->0) =      -41.35329308


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




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


    POTLOK:  cpu time    0.0638: real time    0.0643
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.4301: real time    0.4313
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0520: real time    0.0521
    MIXING:  cpu time    0.0036: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.5507: real time    0.5525

 eigenvalue-minimisations  :   782
 total energy-change (2. order) : 0.3927882E+00  (-0.7288718E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6902554 magnetization 

 Broyden mixing:
  rms(total) = 0.21247E+00    rms(broyden)= 0.21247E+00
  rms(prec ) = 0.21565E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7690
  1.1779  2.3602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8022.30237444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.49177938
  PAW double counting   =      1436.52280672    -1440.70744102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.04600186
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.96050485 eV

  energy without entropy =      -40.96050485  energy(sigma->0) =      -40.96050485


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




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


    POTLOK:  cpu time    0.0666: real time    0.0669
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.4249: real time    0.4260
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0501: real time    0.0503
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.5464: real time    0.5480

 eigenvalue-minimisations  :   800
 total energy-change (2. order) : 0.3331898E-01  (-0.1014418E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6893532 magnetization 

 Broyden mixing:
  rms(total) = 0.55908E-01    rms(broyden)= 0.55908E-01
  rms(prec ) = 0.58107E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7491
  1.1132  2.3468  1.7874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8031.31423191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.86136260
  PAW double counting   =      1710.78210664    -1715.05688083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.28026875
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92718587 eV

  energy without entropy =      -40.92718587  energy(sigma->0) =      -40.92718587


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




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


    POTLOK:  cpu time    0.0630: real time    0.0634
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.4374: real time    0.4388
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0500: real time    0.0502
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.5557: real time    0.5578

 eigenvalue-minimisations  :   818
 total energy-change (2. order) : 0.4414047E-02  (-0.1333521E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6890793 magnetization 

 Broyden mixing:
  rms(total) = 0.11754E-01    rms(broyden)= 0.11754E-01
  rms(prec ) = 0.15652E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6394
  2.4624  1.0835  1.0835  1.9282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8033.77378080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85744824
  PAW double counting   =      1742.81124940    -1747.07055680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.82785823
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92277182 eV

  energy without entropy =      -40.92277182  energy(sigma->0) =      -40.92277182


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




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


    POTLOK:  cpu time    0.0628: real time    0.0633
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.4313: real time    0.4324
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0498: real time    0.0499
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.5498: real time    0.5515

 eigenvalue-minimisations  :   796
 total energy-change (2. order) : 0.1219297E-02  (-0.9623739E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6888216 magnetization 

 Broyden mixing:
  rms(total) = 0.70876E-02    rms(broyden)= 0.70876E-02
  rms(prec ) = 0.10875E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6896
  2.3516  2.3516  1.0116  1.2600  1.4732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8035.79184738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.87569989
  PAW double counting   =      1752.56658205    -1756.82457897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.82813448
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92155253 eV

  energy without entropy =      -40.92155253  energy(sigma->0) =      -40.92155253


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




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


    POTLOK:  cpu time    0.0635: real time    0.0640
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.4039: real time    0.4052
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0499: real time    0.0501
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.5230: real time    0.5249

 eigenvalue-minimisations  :   746
 total energy-change (2. order) : 0.6149773E-03  (-0.1549735E-03)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6888545 magnetization 

 Broyden mixing:
  rms(total) = 0.48298E-02    rms(broyden)= 0.48298E-02
  rms(prec ) = 0.70465E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7446
  3.0218  2.5533  1.6867  1.0240  1.0908  1.0908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8038.96213801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.88857744
  PAW double counting   =      1747.28169350    -1751.53642640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.67337045
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92093755 eV

  energy without entropy =      -40.92093755  energy(sigma->0) =      -40.92093755


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




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


    POTLOK:  cpu time    0.0640: real time    0.0645
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.4017: real time    0.4030
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0498: real time    0.0499
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.5210: real time    0.5230

 eigenvalue-minimisations  :   742
 total energy-change (2. order) :-0.5694977E-04  (-0.6335166E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882227 magnetization 

 Broyden mixing:
  rms(total) = 0.27167E-02    rms(broyden)= 0.27166E-02
  rms(prec ) = 0.40960E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9639
  4.0041  2.6499  2.1276  1.8252  0.9375  1.1015  1.1015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8041.26424699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90491954
  PAW double counting   =      1749.53763812    -1753.79196360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.38806794
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92099450 eV

  energy without entropy =      -40.92099450  energy(sigma->0) =      -40.92099450


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




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


    POTLOK:  cpu time    0.0645: real time    0.0649
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.4025: real time    0.4037
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0519: real time    0.0521
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.5239: real time    0.5258

 eigenvalue-minimisations  :   692
 total energy-change (2. order) :-0.7071356E-03  (-0.1842751E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882129 magnetization 

 Broyden mixing:
  rms(total) = 0.15862E-02    rms(broyden)= 0.15862E-02
  rms(prec ) = 0.21496E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0743
  5.3604  2.4693  2.4693  1.5239  1.5239  0.9359  1.1558  1.1558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8043.10058834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90732530
  PAW double counting   =      1747.20057333    -1751.45366182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.55607648
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92170163 eV

  energy without entropy =      -40.92170163  energy(sigma->0) =      -40.92170163


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




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


    POTLOK:  cpu time    0.0656: real time    0.0660
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.3861: real time    0.3872
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0498: real time    0.0499
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.5064: real time    0.5081

 eigenvalue-minimisations  :   698
 total energy-change (2. order) :-0.3932315E-03  (-0.8305322E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881825 magnetization 

 Broyden mixing:
  rms(total) = 0.75985E-03    rms(broyden)= 0.75984E-03
  rms(prec ) = 0.10812E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2652
  7.0179  2.9910  2.3693  2.1639  1.5495  0.9463  1.1217  1.1217  1.1055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.01476762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.91012764
  PAW double counting   =      1747.18563931    -1751.43945861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.64436195
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92209487 eV

  energy without entropy =      -40.92209487  energy(sigma->0) =      -40.92209487


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




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


    POTLOK:  cpu time    0.0638: real time    0.0644
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.3897: real time    0.3912
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0500: real time    0.0501
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.5085: real time    0.5107

 eigenvalue-minimisations  :   698
 total energy-change (2. order) :-0.3054377E-03  (-0.2930351E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881790 magnetization 

 Broyden mixing:
  rms(total) = 0.45691E-03    rms(broyden)= 0.45691E-03
  rms(prec ) = 0.60326E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3551
  7.1320  3.8842  2.5931  2.0434  2.0434  1.5865  1.1476  1.1476  0.9429  1.0299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.34255550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90841294
  PAW double counting   =      1746.97186876    -1751.22562762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.31522525
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92240030 eV

  energy without entropy =      -40.92240030  energy(sigma->0) =      -40.92240030


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




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


    POTLOK:  cpu time    0.0637: real time    0.0641
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3661: real time    0.3670
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0498: real time    0.0500
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.4850: real time    0.4866

 eigenvalue-minimisations  :   650
 total energy-change (2. order) :-0.2511494E-03  (-0.2683064E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881592 magnetization 

 Broyden mixing:
  rms(total) = 0.24606E-03    rms(broyden)= 0.24606E-03
  rms(prec ) = 0.29767E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4124
  7.8857  4.5545  2.7155  2.5412  2.0164  1.4901  1.1381  1.1381  1.1646  0.9748
  0.9167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.47731330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90849861
  PAW double counting   =      1747.45870825    -1751.71235018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.18092120
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92265145 eV

  energy without entropy =      -40.92265145  energy(sigma->0) =      -40.92265145


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




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


    POTLOK:  cpu time    0.0629: real time    0.0633
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.3746: real time    0.3756
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0499: real time    0.0500
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.4929: real time    0.4945

 eigenvalue-minimisations  :   662
 total energy-change (2. order) :-0.6868579E-04  (-0.7368428E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881554 magnetization 

 Broyden mixing:
  rms(total) = 0.14474E-03    rms(broyden)= 0.14474E-03
  rms(prec ) = 0.17562E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4271
  8.0670  5.0917  2.7915  2.5393  1.9158  1.9158  1.4369  1.1589  1.1589  0.9371
  0.9944  1.1175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.51516998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90842116
  PAW double counting   =      1747.26763852    -1751.52119001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.14314620
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92272014 eV

  energy without entropy =      -40.92272014  energy(sigma->0) =      -40.92272014


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




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


    POTLOK:  cpu time    0.0628: real time    0.0633
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.4066: real time    0.4077
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0498: real time    0.0499
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.5246: real time    0.5262

 eigenvalue-minimisations  :   754
 total energy-change (2. order) :-0.2950579E-04  (-0.2153915E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881645 magnetization 

 Broyden mixing:
  rms(total) = 0.51523E-04    rms(broyden)= 0.51523E-04
  rms(prec ) = 0.79436E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4374
  8.1033  5.6936  2.9454  2.5663  2.5663  1.9669  1.4732  1.1553  1.1553  1.1000
  1.1000  0.9371  0.9234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.53519020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90825397
  PAW double counting   =      1747.22744761    -1751.48105522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.12293218
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92274964 eV

  energy without entropy =      -40.92274964  energy(sigma->0) =      -40.92274964


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




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


    POTLOK:  cpu time    0.0639: real time    0.0643
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.3714: real time    0.3725
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0498: real time    0.0499
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.4906: real time    0.4922

 eigenvalue-minimisations  :   664
 total energy-change (2. order) :-0.1586857E-04  (-0.1181449E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881630 magnetization 

 Broyden mixing:
  rms(total) = 0.48515E-04    rms(broyden)= 0.48515E-04
  rms(prec ) = 0.61319E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4860
  8.1624  6.1568  3.5407  2.7528  2.5207  1.9155  1.9155  1.4840  1.1595  1.1595
  0.9401  0.9884  1.0539  1.0539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.54765320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90824866
  PAW double counting   =      1747.19885288    -1751.45249924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.11044098
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92276551 eV

  energy without entropy =      -40.92276551  energy(sigma->0) =      -40.92276551


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




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


    POTLOK:  cpu time    0.0632: real time    0.0637
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.3552: real time    0.3561
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0501: real time    0.0503
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.4743: real time    0.4759

 eigenvalue-minimisations  :   620
 total energy-change (2. order) :-0.8015942E-05  (-0.5019254E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881605 magnetization 

 Broyden mixing:
  rms(total) = 0.21485E-04    rms(broyden)= 0.21485E-04
  rms(prec ) = 0.28658E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5222
  8.2449  6.6305  4.2303  2.8375  2.4718  2.4718  1.8672  1.4462  1.1504  1.1504
  1.1951  1.1951  0.9433  0.9994  0.9994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.56035436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90825653
  PAW double counting   =      1747.19713586    -1751.45075016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.09778777
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92277353 eV

  energy without entropy =      -40.92277353  energy(sigma->0) =      -40.92277353


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




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


    POTLOK:  cpu time    0.0640: real time    0.0644
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.3191: real time    0.3200
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0499: real time    0.0500
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.4390: real time    0.4405

 eigenvalue-minimisations  :   526
 total energy-change (2. order) :-0.2528622E-05  (-0.5310563E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881608 magnetization 

 Broyden mixing:
  rms(total) = 0.12498E-04    rms(broyden)= 0.12498E-04
  rms(prec ) = 0.16254E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5772
  8.2330  7.2416  4.7215  3.0053  2.5410  2.3113  2.3113  1.9135  1.3655  1.1436
  1.1436  1.2008  1.2008  0.9463  0.9635  0.9933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.56589956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90823088
  PAW double counting   =      1747.21092134    -1751.46452618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.09222891
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92277606 eV

  energy without entropy =      -40.92277606  energy(sigma->0) =      -40.92277606


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




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


    POTLOK:  cpu time    0.0639: real time    0.0644
    SETDIJ:  cpu time    0.0015: real time    0.0016
     EDDAV:  cpu time    0.3037: real time    0.3047
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0498: real time    0.0500
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.4236: real time    0.4252

 eigenvalue-minimisations  :   490
 total energy-change (2. order) :-0.1438749E-05  (-0.9948059E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881609 magnetization 

 Broyden mixing:
  rms(total) = 0.51123E-05    rms(broyden)= 0.51123E-05
  rms(prec ) = 0.65597E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6521
  8.2139  8.2139  5.3891  3.6095  2.7736  2.3886  2.3886  1.8504  1.4445  1.2642
  1.2642  1.1443  1.1443  1.0963  0.9405  0.9533  1.0065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.56943247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90824389
  PAW double counting   =      1747.21434193    -1751.46795675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08870046
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92277750 eV

  energy without entropy =      -40.92277750  energy(sigma->0) =      -40.92277750


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




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


    POTLOK:  cpu time    0.0645: real time    0.0650
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3034: real time    0.3044
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0055: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    0.4332: real time    0.4348

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.4581666E-06  (-0.4554151E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881608 magnetization 

 Broyden mixing:
  rms(total) = 0.33665E-05    rms(broyden)= 0.33665E-05
  rms(prec ) = 0.37410E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7411
  8.8677  8.5027  5.7054  4.0857  2.8604  2.4994  2.4994  2.4288  1.8611  1.4119
  1.1442  1.1442  1.2167  1.2167  1.0234  0.9424  0.9650  0.9650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57150877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90825388
  PAW double counting   =      1747.21278241    -1751.46639848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08663336
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92277795 eV

  energy without entropy =      -40.92277795  energy(sigma->0) =      -40.92277795


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




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


    POTLOK:  cpu time    0.0659: real time    0.0663
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.3038: real time    0.3047
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0500: real time    0.0501
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.4250: real time    0.4264

 eigenvalue-minimisations  :   490
 total energy-change (2. order) :-0.1593576E-06  (-0.1530402E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881608 magnetization 

 Broyden mixing:
  rms(total) = 0.14186E-05    rms(broyden)= 0.14186E-05
  rms(prec ) = 0.15023E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6921
  9.2978  8.3459  5.8233  4.2083  2.9024  2.7379  2.4524  2.0828  1.7976  1.5717
  1.4103  1.1457  1.1457  1.1829  1.1829  0.9773  0.9773  0.9535  0.9535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57136902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90824737
  PAW double counting   =      1747.21174234    -1751.46535655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08676863
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92277811 eV

  energy without entropy =      -40.92277811  energy(sigma->0) =      -40.92277811


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




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


    POTLOK:  cpu time    0.0645: real time    0.0649
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.3626: real time    0.3636
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0513: real time    0.0515
    MIXING:  cpu time    0.0055: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.4856: real time    0.4873

 eigenvalue-minimisations  :   598
 total energy-change (2. order) :-0.1679564E-07  (-0.1386947E-10)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881610 magnetization 

 Broyden mixing:
  rms(total) = 0.79449E-06    rms(broyden)= 0.79448E-06
  rms(prec ) = 0.83717E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6700
  9.4367  8.2912  5.9146  4.2342  2.9841  2.6763  2.3152  2.3152  2.2029  1.7729
  1.4782  1.2532  1.2532  1.1439  1.1439  1.0477  1.0477  0.9433  0.9733  0.9733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57123866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90824602
  PAW double counting   =      1747.21010985    -1751.46372453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08689718
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92277813 eV

  energy without entropy =      -40.92277813  energy(sigma->0) =      -40.92277813


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




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


    POTLOK:  cpu time    0.0653: real time    0.0657
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.3084: real time    0.3093
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3767: real time    0.3779

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.8284587E-08  (-0.4696326E-11)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881610 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57135119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90824743
  PAW double counting   =      1747.21042750    -1751.46404214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08678611
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92277814 eV

  energy without entropy =      -40.92277814  energy(sigma->0) =      -40.92277814


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




 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 -60.2608       2 -60.2608       3 -40.9325       4 -40.9325       5 -73.0403
       6 -73.0403
 
 
 
 E-fermi :  -3.8122     XC(G=0):  -1.8203     alpha+bet : -1.4966


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.1174      2.00000
      2     -20.9128      2.00000
      3     -18.0701      2.00000
      4     -13.6267      2.00000
      5     -11.2590      2.00000
      6     -10.0542      2.00000
      7      -8.9152      2.00000
      8      -6.8745      2.00000
      9      -4.8383      2.00000
     10      -3.9353      2.00000
     11       0.3213      0.00000
     12       0.5086      0.00000
     13       1.2723      0.00000
     14       1.4828      0.00000

 k-point     2 :       0.1111    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8779      2.00000
      2     -20.7264      2.00000
      3     -17.8889      2.00000
      4     -13.3876      2.00000
      5     -11.1807      2.00000
      6     -11.1271      2.00000
      7      -9.0616      2.00000
      8      -7.8469      2.00000
      9      -4.8465      2.00000
     10      -3.8722      2.00000
     11       0.6089      0.00000
     12       0.7269      0.00000
     13       1.5948      0.00000
     14       1.8098      0.00000

 k-point     3 :       0.2222    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.1655      2.00000
      2     -20.2262      2.00000
      3     -17.4271      2.00000
      4     -13.3776      2.00000
      5     -12.6652      2.00000
      6     -11.0487      2.00000
      7      -9.8847      2.00000
      8      -9.4043      2.00000
      9      -4.9349      2.00000
     10      -3.8949      2.00000
     11       1.2019      0.00000
     12       1.4186      0.00000
     13       1.5822      0.00000
     14       2.5648      0.00000

 k-point     4 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0037      2.00000
      2     -19.8300      2.00000
      3     -17.0990      2.00000
      4     -14.6595      2.00000
      5     -12.7041      2.00000
      6     -11.5999      2.00000
      7     -11.1086      2.00000
      8      -9.4976      2.00000
      9      -5.2141      2.00000
     10      -4.2645      2.00000
     11       1.0853      0.00000
     12       2.5503      0.00000
     13       2.6985      0.00000
     14       4.1861      0.00000

 k-point     5 :       0.4444    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4585      2.00000
      2     -20.7591      2.00000
      3     -16.4372      2.00000
      4     -14.7956      2.00000
      5     -13.9842      2.00000
      6     -12.5657      2.00000
      7     -10.3645      2.00000
      8      -9.5018      2.00000
      9      -5.4178      2.00000
     10      -4.9531      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    0.1667
  band No.  band energies     occupation 
      1     -25.9302      2.00000
      2     -21.8244      2.00000
      3     -17.0609      2.00000
      4     -13.2771      2.00000
      5     -11.7579      2.00000
      6      -9.8959      2.00000
      7      -8.8086      2.00000
      8      -7.1791      2.00000
      9      -5.0956      2.00000
     10      -4.1901      2.00000
     11       0.4996      0.00000
     12       0.6732      0.00000
     13       1.5234      0.00000
     14       1.7289      0.00000

 k-point     7 :       0.1111    0.0000    0.1667
  band No.  band energies     occupation 
      1     -25.6915      2.00000
      2     -21.6200      2.00000
      3     -16.9109      2.00000
      4     -13.0468      2.00000
      5     -11.6481      2.00000
      6     -11.0039      2.00000
      7      -8.9525      2.00000
      8      -8.1419      2.00000
      9      -5.0304      2.00000
     10      -4.1292      2.00000
     11       0.7937      0.00000
     12       0.9010      0.00000
     13       1.8470      0.00000
     14       2.0603      0.00000

 k-point     8 :       0.2222    0.0000    0.1667
  band No.  band energies     occupation 
      1     -24.9821      2.00000
      2     -21.0441      2.00000
      3     -16.6146      2.00000
      4     -13.1437      2.00000
      5     -12.3131      2.00000
      6     -11.7412      2.00000
      7     -10.0343      2.00000
      8      -9.1823      2.00000
      9      -4.9993      2.00000
     10      -4.1489      2.00000
     11       1.2782      0.00000
     12       1.6176      0.00000
     13       2.0986      0.00000
     14       2.8263      0.00000

 k-point     9 :       0.3333    0.0000    0.1667
  band No.  band energies     occupation 
      1     -23.8280      2.00000
      2     -20.3492      2.00000
      3     -16.9917      2.00000
      4     -14.0276      2.00000
      5     -13.4685      2.00000
      6     -11.2978      2.00000
      7     -10.7401      2.00000
      8      -9.4947      2.00000
      9      -5.2266      2.00000
     10      -4.5104      2.00000
     11       1.2568      0.00000
     12       2.8848      0.00000
     13       2.9457      0.00000
     14       4.4444      0.00000

 k-point    10 :       0.4444    0.0000    0.1667
  band No.  band energies     occupation 
      1     -22.3066      2.00000
      2     -20.7355      2.00000
      3     -17.0685      2.00000
      4     -15.5521      2.00000
      5     -13.2092      2.00000
      6     -11.9088      2.00000
      7     -10.1432      2.00000
      8      -9.4449      2.00000
      9      -5.5219      2.00000
     10      -5.1697      2.00000
     11       2.0717      0.00000
     12       3.5400      0.00000
     13       4.3013      0.00000
     14       4.9412      0.00000

 k-point    11 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1     -25.3729      2.00000
      2     -23.2365      2.00000
      3     -15.4753      2.00000
      4     -12.8326      2.00000
      5     -12.1741      2.00000
      6      -9.4374      2.00000
      7      -9.1088      2.00000
      8      -7.9069      2.00000
      9      -5.6174      2.00000
     10      -4.8232      2.00000
     11       1.0953      0.00000
     12       1.3446      0.00000
     13       2.2873      0.00000
     14       2.3775      0.00000

 k-point    12 :       0.1111    0.0000    0.3333
  band No.  band energies     occupation 
      1     -25.1370      2.00000
      2     -23.0156      2.00000
      3     -15.3635      2.00000
      4     -12.7355      2.00000
      5     -12.0077      2.00000
      6     -10.4758      2.00000
      7      -9.3807      2.00000
      8      -8.6786      2.00000
      9      -5.4719      2.00000
     10      -4.7562      2.00000
     11       1.4010      0.00000
     12       1.5347      0.00000
     13       2.6111      0.00000
     14       2.8173      0.00000

 k-point    13 :       0.2222    0.0000    0.3333
  band No.  band energies     occupation 
      1     -24.4377      2.00000
      2     -22.3728      2.00000
      3     -15.3284      2.00000
      4     -12.9125      2.00000
      5     -12.5523      2.00000
      6     -11.2276      2.00000
      7     -10.7997      2.00000
      8      -9.0237      2.00000
      9      -5.2571      2.00000
     10      -4.7410      2.00000
     11       1.6902      0.00000
     12       2.2274      0.00000
     13       3.0955      0.00000
     14       3.6105      0.00000

 k-point    14 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1     -23.3094      2.00000
      2     -21.4189      2.00000
      3     -16.5405      2.00000
      4     -14.6690      2.00000
      5     -12.8666      2.00000
      6     -10.9732      2.00000
      7     -10.4286      2.00000
      8      -9.2778      2.00000
      9      -5.2895      2.00000
     10      -5.0344      2.00000
     11       1.6061      0.00000
     12       3.2526      0.00000
     13       3.5157      0.00000
     14       4.4939      0.00000

 k-point    15 :       0.4444    0.0000    0.3333
  band No.  band energies     occupation 
      1     -21.8780      2.00000
      2     -20.8300      2.00000
      3     -17.7285      2.00000
      4     -16.7097      2.00000
      5     -12.0562      2.00000
      6     -11.1908      2.00000
      7      -9.6243      2.00000
      8      -9.3605      2.00000
      9      -5.5996      2.00000
     10      -5.5336      2.00000
     11       2.2406      0.00000
     12       3.2697      0.00000
     13       3.9730      0.00000
     14       4.8298      0.00000

 k-point    16 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.4616      2.00000
      2     -24.4616      2.00000
      3     -14.0813      2.00000
      4     -14.0813      2.00000
      5     -10.4958      2.00000
      6     -10.4958      2.00000
      7      -8.7345      2.00000
      8      -8.7345      2.00000
      9      -5.4771      2.00000
     10      -5.4771      2.00000
     11       2.0432      0.00000
     12       2.0432      0.00000
     13       2.6244      0.00000
     14       2.6244      0.00000

 k-point    17 :       0.1111    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2312      2.00000
      2     -24.2312      2.00000
      3     -13.9831      2.00000
      4     -13.9831      2.00000
      5     -10.5524      2.00000
      6     -10.5524      2.00000
      7      -9.5994      2.00000
      8      -9.5994      2.00000
      9      -5.3785      2.00000
     10      -5.3785      2.00000
     11       2.3222      0.00000
     12       2.3222      0.00000
     13       2.9357      0.00000
     14       2.9357      0.00000

 k-point    18 :       0.2222    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.5517      2.00000
      2     -23.5517      2.00000
      3     -14.1152      2.00000
      4     -14.1152      2.00000
      5     -11.7299      2.00000
      6     -11.7299      2.00000
      7      -9.8119      2.00000
      8      -9.8119      2.00000
      9      -5.2601      2.00000
     10      -5.2601      2.00000
     11       2.6144      0.00000
     12       2.6144      0.00000
     13       3.5096      0.00000
     14       3.5096      0.00000

 k-point    19 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.4795      2.00000
      2     -22.4795      2.00000
      3     -15.7408      2.00000
      4     -15.7408      2.00000
      5     -11.8090      2.00000
      6     -11.8090      2.00000
      7      -9.4864      2.00000
      8      -9.4864      2.00000
      9      -5.3644      2.00000
     10      -5.3644      2.00000
     11       2.4123      0.00000
     12       2.4123      0.00000
     13       4.2048      0.00000
     14       4.2048      0.00000

 k-point    20 :       0.4444    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.2876      2.00000
      2     -21.2876      2.00000
      3     -17.5628      2.00000
      4     -17.5628      2.00000
      5     -11.2734      2.00000
      6     -11.2734      2.00000
      7      -9.3239      2.00000
      8      -9.3239      2.00000
      9      -5.6161      2.00000
     10      -5.6161      2.00000
     11       2.3282      0.00000
     12       2.3282      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    0.0501: real time    0.0502
    FORLOC:  cpu time    0.0071: real time    0.0072
    FORNL :  cpu time    0.0175: real time    0.0179
    STRESS:  cpu time    0.1883: real time    0.1889
    FORCOR:  cpu time    0.0716: real time    0.0718
    FORHAR:  cpu time    0.0210: real time    0.0210
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         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    0.0243: real time    0.0262

  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  7980.39224 -7908.21656  7972.39561    -0.00000     0.00000     0.00000
  E(xc)     -79.46298   -80.34675   -79.46324    -0.00000     0.00000     0.00000
  Local  -16181.63685 16248.44129-16147.99897     0.00000    -0.00000     0.00000
  n-local   -35.75735   -43.42329   -36.18329    -0.00000     0.00000     0.26181
  augment     1.21671     2.43129     1.36903     0.00000    -0.00000    -0.00000
  Kinetic   327.25321   369.56895   333.40502     0.00000    -0.00000    -1.78757
  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      -0.89344    -1.02898    -0.89478     0.00000     0.00000     0.00000
  in kB      -4.98868    -5.74546    -4.99615     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   -.143E-17 -.566E+01 -.177E+01   -.520E-14 0.363E-06 0.422E-06
   0.529E-07 0.212E+03 -.748E+01   0.666E-07 -.218E+03 0.933E+01   0.318E-17 0.566E+01 -.177E+01   0.317E-14 -.363E-06 0.422E-06
   0.637E-10 -.170E+03 -.102E+02   -.141E-08 0.175E+03 0.114E+02   -.626E-19 -.526E+01 -.129E+01   -.560E-15 -.123E-05 -.123E-06
   0.222E-07 0.170E+03 -.102E+02   0.141E-08 -.175E+03 0.114E+02   0.556E-19 0.526E+01 -.129E+01   0.560E-15 0.123E-05 -.123E-06
   0.165E-08 -.219E+03 0.131E+02   -.701E-07 0.243E+03 -.208E+02   0.268E-17 -.239E+02 0.769E+01   -.251E-14 -.154E-05 -.513E-06
   0.167E-06 0.219E+03 0.131E+02   0.701E-07 -.243E+03 -.208E+02   -.196E-17 0.239E+02 0.769E+01   0.641E-14 0.154E-05 -.513E-06
 -----------------------------------------------------------------------------------------------
   0.246E-06 0.502E-05 -.927E+01   0.118E-13 0.284E-13 -.355E-14   0.247E-17 0.355E-14 0.927E+01   0.188E-14 -.108E-11 -.428E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.38443      2.34553        -0.000000      0.159092      0.071984
      1.18977     29.61557      0.33575        -0.000000     -0.159092      0.071984
      0.00000      1.47913      2.60717         0.000000     -0.325761     -0.073358
      1.18977     28.52087      0.59739         0.000000      0.325761     -0.073358
      0.00000      0.28453      0.86320        -0.000000     -0.228462      0.001374
      1.18977     29.71547      2.87298        -0.000000      0.228462      0.001374
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000077


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.34182149 eV

  energy  without entropy=      -41.34182149  energy(sigma->0) =      -41.34182149
  enthalpy is  TOTEN    =       -41.34164240 eV   P V=        0.00017909



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


    POTLOK:  cpu time    0.0686: real time    0.0687


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


     LOOP+:  cpu time   13.1130: real time   13.1719
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    57376. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       7376. kBytes
   fftplans  :       5662. kBytes
   grid      :      10120. kBytes
   one-center:          3. kBytes
   wavefun   :       4215. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       14.131
                            User time (sec):       13.637
                          System time (sec):        0.494
                         Elapsed time (sec):       14.237
  
                   Maximum memory used (kb):      100952.
                   Average memory used (kb):           0.
  
                          Minor page faults:        37768
                          Major page faults:            0
                 Voluntary context switches:         2715
