 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.27  11:10:59
 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  0.014  0.584-   3 1.13   6 1.46   6 1.46   5 1.49
   2  0.500  0.986  0.084-   4 1.13   5 1.46   5 1.46   6 1.49
   3  0.000  0.053  0.649-   1 1.13
   4  0.500  0.947  0.149-   2 1.13
   5  0.000  0.010  0.215-   2 1.46   2 1.46   1 1.49
   6  0.500  0.990  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  =    11.7669803378
  
  Lattice vectors:
  
 A1 = (  -2.3795399666,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0195598602)
 A3 = (   0.0000000000, -28.0000000000,   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:    7    1    4
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   180.000000     0.000000     0.000000     1.000000    -0.500000     0.000000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     12 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.142857  0.000000  0.000000      2.000000
  0.285714  0.000000  0.000000      2.000000
  0.428571  0.000000  0.000000      2.000000
  0.000000  0.000000  0.250000      2.000000
  0.142857  0.000000  0.250000      4.000000
  0.285714  0.000000  0.250000      4.000000
  0.428571  0.000000  0.250000      4.000000
  0.000000  0.000000  0.500000      1.000000
  0.142857  0.000000  0.500000      2.000000
  0.285714  0.000000  0.500000      2.000000
  0.428571  0.000000  0.500000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.060036  0.000000  0.000000      2.000000
  0.120071  0.000000  0.000000      2.000000
  0.180107  0.000000  0.000000      2.000000
  0.000000  0.000000  0.062196      2.000000
  0.060036  0.000000  0.062196      4.000000
  0.120071  0.000000  0.062196      4.000000
  0.180107  0.000000  0.062196      4.000000
  0.000000  0.000000  0.124392      1.000000
  0.060036  0.000000  0.124392      2.000000
  0.120071  0.000000  0.124392      2.000000
  0.180107  0.000000  0.124392      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     12   k-points in BZ     NKDIM =     12   number of bands    NBANDS=     14
   number of dos      NEDOS =    301   number of ions     NIONS =      6
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 259200
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12108
   dimension x,y,z NGX =    24 NGY =  270 NGZ =   40
   dimension x,y,z NGXF=    48 NGYF=  540 NGZF=   80
   support grid    NGXF=    48 NGYF=  540 NGZF=   80
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.77, 16.03, 16.54 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.54, 32.06, 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 64.57  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.               =      44.64       301.21
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.689406  1.302788  6.466583  0.475280
  Thomas-Fermi vector in A             =   1.770481
 
 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 :      267.81
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 28.000000000  0.000000000     0.000000000  0.035714286  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 28.000000000  4.019559860     0.420249298  0.035714286  0.248783458


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.036
   0.06003561  0.00000000  0.00000000       0.071
   0.12007123  0.00000000  0.00000000       0.071
   0.18010684  0.00000000  0.00000000       0.071
   0.00000000  0.00000000  0.06219586       0.071
   0.06003561  0.00000000  0.06219586       0.143
   0.12007123  0.00000000  0.06219586       0.143
   0.18010684  0.00000000  0.06219586       0.143
   0.00000000  0.00000000  0.12439173       0.036
   0.06003561  0.00000000  0.12439173       0.071
   0.12007123  0.00000000  0.12439173       0.071
   0.18010684  0.00000000  0.12439173       0.071
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.036
   0.14285714  0.00000000  0.00000000       0.071
   0.28571429  0.00000000  0.00000000       0.071
   0.42857143  0.00000000  0.00000000       0.071
   0.00000000  0.00000000  0.25000000       0.071
   0.14285714  0.00000000  0.25000000       0.143
   0.28571429  0.00000000  0.25000000       0.143
   0.42857143  0.00000000  0.25000000       0.143
   0.00000000  0.00000000  0.50000000       0.036
   0.14285714  0.00000000  0.50000000       0.071
   0.28571429  0.00000000  0.50000000       0.071
   0.42857143  0.00000000  0.50000000       0.071
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.01372957  0.58353001
   0.50000000  0.98627043  0.08353001
   0.00000000  0.05282608  0.64862001
   0.50000000  0.94717392  0.14862001
   0.00000000  0.01016167  0.21475001
   0.50000000  0.98983833  0.71474999
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.38442790  2.34553380
   1.18976998 27.61557210  0.33575387
   0.00000000  1.47913011  2.60716695
   1.18976998 26.52086989  0.59738702
   0.00000000  0.28452668  0.86320051
   1.18976998 27.71547332  2.87298038
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   13853
 k-point  2 :   0.1429 0.0000 0.0000  plane waves:   13841
 k-point  3 :   0.2857 0.0000 0.0000  plane waves:   13767
 k-point  4 :   0.4286 0.0000 0.0000  plane waves:   13709
 k-point  5 :   0.0000 0.0000 0.2500  plane waves:   13813
 k-point  6 :   0.1429 0.0000 0.2500  plane waves:   13780
 k-point  7 :   0.2857 0.0000 0.2500  plane waves:   13771
 k-point  8 :   0.4286 0.0000 0.2500  plane waves:   13673
 k-point  9 :   0.0000 0.0000 0.5000  plane waves:   13854
 k-point 10 :   0.1429 0.0000 0.5000  plane waves:   13806
 k-point 11 :   0.2857 0.0000 0.5000  plane waves:   13758
 k-point 12 :   0.4286 0.0000 0.5000  plane waves:   13658

 maximum and minimum number of plane-waves per node :      1752     1699

 maximum number of plane-waves:     13854
 maximum index in each direction: 
   IXMAX=    5   IYMAX=   64   IZMAX=    9
   IXMIN=   -5   IYMIN=  -64   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    51713. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       4156. kBytes
   fftplans  :       5456. kBytes
   grid      :       9760. kBytes
   one-center:          3. kBytes
   wavefun   :       2338. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY =129   NGZ = 19
  (NGX  = 48   NGY  =540   NGZ  = 80)
  gives a total of  26961 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          824 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.275
 Maximum number of real-space cells 7x 1x 4
 Maximum number of reciprocal cells 1x10x 2

    FEWALD:  cpu time    0.0014: real time    0.0014


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


    POTLOK:  cpu time    0.0728: real time    0.0800
    SETDIJ:  cpu time    0.0010: real time    0.0012
     EDDAV:  cpu time    0.2009: real time    0.2039
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.2751: real time    0.2857

 eigenvalue-minimisations  :   344
 total energy-change (2. order) : 0.2046273E+03  (-0.8664474E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.64975333
  Ewald energy   TEWEN  =      6707.73800083
  -Hartree energ DENC   =     -7351.82024384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945176
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00064201
  eigenvalues    EBANDS =       -75.00706362
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       204.62733736 eV

  energy without entropy =      204.62797937  energy(sigma->0) =      204.62765837


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




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


     EDDAV:  cpu time    0.2675: real time    0.2685
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.2678: real time    0.2687

 eigenvalue-minimisations  :   562
 total energy-change (2. order) :-0.2104694E+03  (-0.1866030E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.64975333
  Ewald energy   TEWEN  =      6707.73800083
  -Hartree energ DENC   =     -7351.82024384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945176
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00040299
  eigenvalues    EBANDS =      -285.47668419
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.84204420 eV

  energy without entropy =       -5.84164121  energy(sigma->0) =       -5.84184270


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




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


     EDDAV:  cpu time    0.2100: real time    0.2107
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2101: real time    0.2108

 eigenvalue-minimisations  :   402
 total energy-change (2. order) :-0.3602477E+02  (-0.3541779E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.64975333
  Ewald energy   TEWEN  =      6707.73800083
  -Hartree energ DENC   =     -7351.82024384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945176
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -321.50185367
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.86681068 eV

  energy without entropy =      -41.86681068  energy(sigma->0) =      -41.86681068


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




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


     EDDAV:  cpu time    0.2500: real time    0.2508
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2501: real time    0.2509

 eigenvalue-minimisations  :   470
 total energy-change (2. order) :-0.1107377E+01  (-0.1103599E+01)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.64975333
  Ewald energy   TEWEN  =      6707.73800083
  -Hartree energ DENC   =     -7351.82024384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945176
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -322.60923086
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.97418787 eV

  energy without entropy =      -42.97418787  energy(sigma->0) =      -42.97418787


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




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


     EDDAV:  cpu time    0.2474: real time    0.2481
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0426: real time    0.0428
    MIXING:  cpu time    0.0040: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.2941: real time    0.2955

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.2176517E-01  (-0.2173237E-01)
 number of electron      20.0000003 magnetization 
 augmentation part        0.7702822 magnetization 

 Broyden mixing:
  rms(total) = 0.10403E+01    rms(broyden)= 0.10403E+01
  rms(prec ) = 0.10702E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.64975333
  Ewald energy   TEWEN  =      6707.73800083
  -Hartree energ DENC   =     -7351.82024384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945176
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -322.63099603
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.99595304 eV

  energy without entropy =      -42.99595304  energy(sigma->0) =      -42.99595304


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




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


    POTLOK:  cpu time    0.0626: real time    0.0629
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2337: real time    0.2343
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0394: real time    0.0395
    MIXING:  cpu time    0.0037: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.3414: real time    0.3426

 eigenvalue-minimisations  :   476
 total energy-change (2. order) : 0.1643730E+01  (-0.3164414E+00)
 number of electron      20.0000002 magnetization 
 augmentation part        0.7055351 magnetization 

 Broyden mixing:
  rms(total) = 0.55173E+00    rms(broyden)= 0.55173E+00
  rms(prec ) = 0.56413E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6447
  1.6447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.64975333
  Ewald energy   TEWEN  =      6707.73800083
  -Hartree energ DENC   =     -7377.55993737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.52983558
  PAW double counting   =       989.06754638     -992.98731350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -296.16672442
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.35222291 eV

  energy without entropy =      -41.35222291  energy(sigma->0) =      -41.35222291


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




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


    POTLOK:  cpu time    0.0612: real time    0.0617
    SETDIJ:  cpu time    0.0025: real time    0.0026
     EDDAV:  cpu time    0.2305: real time    0.2311
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0394: real time    0.0395
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3371: real time    0.3383

 eigenvalue-minimisations  :   468
 total energy-change (2. order) : 0.3926397E+00  (-0.7317600E-01)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6902372 magnetization 

 Broyden mixing:
  rms(total) = 0.21212E+00    rms(broyden)= 0.21212E+00
  rms(prec ) = 0.21575E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7700
  1.1800  2.3599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.64975333
  Ewald energy   TEWEN  =      6707.73800083
  -Hartree energ DENC   =     -7397.07438236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.49371019
  PAW double counting   =      1437.31056929    -1441.49566334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -276.95818742
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.95958321 eV

  energy without entropy =      -40.95958321  energy(sigma->0) =      -40.95958321


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




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


    POTLOK:  cpu time    0.0613: real time    0.0618
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2338: real time    0.2344
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0396: real time    0.0397
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.3403: real time    0.3414

 eigenvalue-minimisations  :   474
 total energy-change (2. order) : 0.3307768E-01  (-0.9802659E-02)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6894498 magnetization 

 Broyden mixing:
  rms(total) = 0.55606E-01    rms(broyden)= 0.55605E-01
  rms(prec ) = 0.58097E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7470
  1.1184  2.3469  1.7757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.64975333
  Ewald energy   TEWEN  =      6707.73800083
  -Hartree energ DENC   =     -7405.96817826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.86061939
  PAW double counting   =      1710.69597391    -1714.97050756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -268.30878344
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92650553 eV

  energy without entropy =      -40.92650553  energy(sigma->0) =      -40.92650553


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




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


    POTLOK:  cpu time    0.0614: real time    0.0618
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2470: real time    0.2476
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0392: real time    0.0393
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3527: real time    0.3538

 eigenvalue-minimisations  :   496
 total energy-change (2. order) : 0.4352752E-02  (-0.1296808E-02)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6890609 magnetization 

 Broyden mixing:
  rms(total) = 0.12033E-01    rms(broyden)= 0.12033E-01
  rms(prec ) = 0.16269E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6397
  2.4642  1.0807  1.0807  1.9334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.64975333
  Ewald energy   TEWEN  =      6707.73800083
  -Hartree energ DENC   =     -7408.41070751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85837014
  PAW double counting   =      1742.67780225    -1746.93730080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.87468729
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92215278 eV

  energy without entropy =      -40.92215278  energy(sigma->0) =      -40.92215278


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




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


    POTLOK:  cpu time    0.0616: real time    0.0620
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2374: real time    0.2381
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0424: real time    0.0425
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.3469: real time    0.3482

 eigenvalue-minimisations  :   450
 total energy-change (2. order) : 0.1212400E-02  (-0.9807102E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6888970 magnetization 

 Broyden mixing:
  rms(total) = 0.70067E-02    rms(broyden)= 0.70067E-02
  rms(prec ) = 0.11173E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6876
  2.3414  2.3414  1.0241  1.2581  1.4728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.64975333
  Ewald energy   TEWEN  =      6707.73800083
  -Hartree energ DENC   =     -7410.40600765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.87598270
  PAW double counting   =      1752.74265238    -1757.00060059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.89733766
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92094038 eV

  energy without entropy =      -40.92094038  energy(sigma->0) =      -40.92094038


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




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


    POTLOK:  cpu time    0.0626: real time    0.0629
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2346: real time    0.2352
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.3434: real time    0.3444

 eigenvalue-minimisations  :   468
 total energy-change (2. order) : 0.6065914E-03  (-0.1640005E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6889414 magnetization 

 Broyden mixing:
  rms(total) = 0.50047E-02    rms(broyden)= 0.50047E-02
  rms(prec ) = 0.73316E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7317
  2.9470  2.5938  1.6788  1.0255  1.0726  1.0726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.64975333
  Ewald energy   TEWEN  =      6707.73800083
  -Hartree energ DENC   =     -7413.56401334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.88934453
  PAW double counting   =      1747.43909131    -1751.69407972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.75504700
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92033379 eV

  energy without entropy =      -40.92033379  energy(sigma->0) =      -40.92033379


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




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


    POTLOK:  cpu time    0.0618: real time    0.0622
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2347: real time    0.2354
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.3421: real time    0.3433

 eigenvalue-minimisations  :   466
 total energy-change (2. order) :-0.1931385E-04  (-0.6095991E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6883079 magnetization 

 Broyden mixing:
  rms(total) = 0.26856E-02    rms(broyden)= 0.26856E-02
  rms(prec ) = 0.41732E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9473
  3.9457  2.6226  2.0966  1.8208  1.1039  1.1039  0.9374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.64975333
  Ewald energy   TEWEN  =      6707.73800083
  -Hartree energ DENC   =     -7415.77922821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90510104
  PAW double counting   =      1749.43134696    -1753.68581190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.55613143
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92035310 eV

  energy without entropy =      -40.92035310  energy(sigma->0) =      -40.92035310


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




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


    POTLOK:  cpu time    0.0617: real time    0.0621
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2069: real time    0.2074
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0395: real time    0.0395
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3134: real time    0.3144

 eigenvalue-minimisations  :   402
 total energy-change (2. order) :-0.6019561E-03  (-0.1891919E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6882660 magnetization 

 Broyden mixing:
  rms(total) = 0.16532E-02    rms(broyden)= 0.16532E-02
  rms(prec ) = 0.22729E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0796
  5.4048  2.4680  2.4680  0.9394  1.5887  1.4481  1.1599  1.1599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.64975333
  Ewald energy   TEWEN  =      6707.73800083
  -Hartree energ DENC   =     -7417.53385380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90800957
  PAW double counting   =      1747.40457471    -1751.65785938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -256.80619660
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92095506 eV

  energy without entropy =      -40.92095506  energy(sigma->0) =      -40.92095506


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




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


    POTLOK:  cpu time    0.0614: real time    0.0618
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2249: real time    0.2256
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0395: real time    0.0396
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3309: real time    0.3321

 eigenvalue-minimisations  :   438
 total energy-change (2. order) :-0.3230751E-03  (-0.9077494E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6882644 magnetization 

 Broyden mixing:
  rms(total) = 0.75372E-03    rms(broyden)= 0.75371E-03
  rms(prec ) = 0.11191E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2565
  6.8705  3.0262  2.4014  2.1667  1.5528  0.9511  1.1223  1.1223  1.0954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.64975333
  Ewald energy   TEWEN  =      6707.73800083
  -Hartree energ DENC   =     -7418.45602582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.91032848
  PAW double counting   =      1747.14646199    -1751.40041780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -255.88599543
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92127813 eV

  energy without entropy =      -40.92127813  energy(sigma->0) =      -40.92127813


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




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


    POTLOK:  cpu time    0.0614: real time    0.0618
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2216: real time    0.2222
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3294: real time    0.3305

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2856569E-03  (-0.3069406E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6882629 magnetization 

 Broyden mixing:
  rms(total) = 0.51455E-03    rms(broyden)= 0.51455E-03
  rms(prec ) = 0.67757E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3331
  7.0491  3.7501  2.5521  2.0647  2.0647  1.5825  1.1506  1.1506  0.9484  1.0187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.64975333
  Ewald energy   TEWEN  =      6707.73800083
  -Hartree energ DENC   =     -7418.76863585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90861407
  PAW double counting   =      1747.08487807    -1751.33885469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -255.57193582
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92156379 eV

  energy without entropy =      -40.92156379  energy(sigma->0) =      -40.92156379


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




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


    POTLOK:  cpu time    0.0611: real time    0.0615
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.2083: real time    0.2090
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0395: real time    0.0396
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.3158: real time    0.3170

 eigenvalue-minimisations  :   402
 total energy-change (2. order) :-0.2427876E-03  (-0.3209457E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6882355 magnetization 

 Broyden mixing:
  rms(total) = 0.27932E-03    rms(broyden)= 0.27932E-03
  rms(prec ) = 0.34968E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4102
  7.7835  4.4917  2.6685  2.6685  1.9787  1.4629  1.1488  1.1488  0.9359  1.0026
  1.2219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.64975333
  Ewald energy   TEWEN  =      6707.73800083
  -Hartree energ DENC   =     -7418.88645916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90869524
  PAW double counting   =      1747.48874884    -1751.74252186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -255.45464007
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92180658 eV

  energy without entropy =      -40.92180658  energy(sigma->0) =      -40.92180658


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




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


    POTLOK:  cpu time    0.0614: real time    0.0618
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2169: real time    0.2174
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0394: real time    0.0394
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.3234: real time    0.3244

 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.7184200E-04  (-0.7178645E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6882319 magnetization 

 Broyden mixing:
  rms(total) = 0.18208E-03    rms(broyden)= 0.18207E-03
  rms(prec ) = 0.22152E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4241
  7.9009  5.1611  2.8176  2.5134  1.9417  1.9417  1.4077  1.1668  1.1668  0.9421
  1.1146  1.0149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.64975333
  Ewald energy   TEWEN  =      6707.73800083
  -Hartree energ DENC   =     -7418.94445448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90867981
  PAW double counting   =      1747.28974412    -1751.54343976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -255.39677854
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92187842 eV

  energy without entropy =      -40.92187842  energy(sigma->0) =      -40.92187842


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




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


    POTLOK:  cpu time    0.0621: real time    0.0625
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2210: real time    0.2217
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0395: real time    0.0396
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.3275: real time    0.3287

 eigenvalue-minimisations  :   438
 total energy-change (2. order) :-0.3466323E-04  (-0.2390854E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6882452 magnetization 

 Broyden mixing:
  rms(total) = 0.76767E-04    rms(broyden)= 0.76767E-04
  rms(prec ) = 0.10666E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4553
  7.9445  5.9499  3.0117  2.6087  2.6087  1.9295  1.4256  1.1655  1.1655  1.1240
  1.1240  0.9383  0.9229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.64975333
  Ewald energy   TEWEN  =      6707.73800083
  -Hartree energ DENC   =     -7418.96634108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90851123
  PAW double counting   =      1747.30818443    -1751.56197272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -255.37466537
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92191308 eV

  energy without entropy =      -40.92191308  energy(sigma->0) =      -40.92191308


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




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


    POTLOK:  cpu time    0.0617: real time    0.0621
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.2080: real time    0.2085
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0396: real time    0.0397
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.3167: real time    0.3177

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.2068064E-04  (-0.1524071E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6882423 magnetization 

 Broyden mixing:
  rms(total) = 0.60638E-04    rms(broyden)= 0.60638E-04
  rms(prec ) = 0.71762E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5172
  8.1827  6.5258  3.6937  2.7353  2.5108  1.8868  1.8868  1.4142  1.1808  1.1808
  0.9448  0.9839  1.0573  1.0573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.64975333
  Ewald energy   TEWEN  =      6707.73800083
  -Hartree energ DENC   =     -7418.98067660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90851446
  PAW double counting   =      1747.25667495    -1751.51050291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -255.36031411
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92193376 eV

  energy without entropy =      -40.92193376  energy(sigma->0) =      -40.92193376


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




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


    POTLOK:  cpu time    0.0616: real time    0.0620
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1953: real time    0.1958
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.3046: real time    0.3057

 eigenvalue-minimisations  :   334
 total energy-change (2. order) :-0.8513202E-05  (-0.3838740E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6882400 magnetization 

 Broyden mixing:
  rms(total) = 0.25248E-04    rms(broyden)= 0.25248E-04
  rms(prec ) = 0.29951E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5977
  8.5416  7.2079  4.4608  2.8647  2.4790  2.4790  1.8815  1.4590  1.1793  1.1793
  1.1334  1.1334  0.9472  1.0097  1.0097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.64975333
  Ewald energy   TEWEN  =      6707.73800083
  -Hartree energ DENC   =     -7418.99074870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90851559
  PAW double counting   =      1747.25176941    -1751.50556230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -255.35028671
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194228 eV

  energy without entropy =      -40.92194228  energy(sigma->0) =      -40.92194228


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




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


    POTLOK:  cpu time    0.0618: real time    0.0622
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.1881: real time    0.1886
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0422: real time    0.0424
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.2988: real time    0.2999

 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.2739719E-05  (-0.6018672E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6882393 magnetization 

 Broyden mixing:
  rms(total) = 0.15902E-04    rms(broyden)= 0.15902E-04
  rms(prec ) = 0.17514E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6338
  8.9109  7.4497  4.7915  2.9200  2.5012  2.5012  2.2337  1.8618  1.3875  1.1597
  1.1597  1.1784  1.1784  0.9486  0.9486  1.0100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.64975333
  Ewald energy   TEWEN  =      6707.73800083
  -Hartree energ DENC   =     -7418.99397832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90849288
  PAW double counting   =      1747.27189071    -1751.52566555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -255.34705517
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194502 eV

  energy without entropy =      -40.92194502  energy(sigma->0) =      -40.92194502


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




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


    POTLOK:  cpu time    0.0632: real time    0.0636
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1701: real time    0.1706
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0395: real time    0.0397
    MIXING:  cpu time    0.0040: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.2778: real time    0.2789

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.9187463E-06  (-0.9293399E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6882396 magnetization 

 Broyden mixing:
  rms(total) = 0.54358E-05    rms(broyden)= 0.54357E-05
  rms(prec ) = 0.60703E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6318
  9.1343  7.5967  5.1503  3.3718  2.7713  2.3553  2.3553  1.8948  1.4311  1.1686
  1.1686  1.1531  1.1531  0.9403  0.9500  1.1011  1.0451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.64975333
  Ewald energy   TEWEN  =      6707.73800083
  -Hartree energ DENC   =     -7418.99524915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850696
  PAW double counting   =      1747.26947070    -1751.52325594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -255.34578894
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194594 eV

  energy without entropy =      -40.92194594  energy(sigma->0) =      -40.92194594


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




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


    POTLOK:  cpu time    0.0622: real time    0.0626
    SETDIJ:  cpu time    0.0016: real time    0.0017
     EDDAV:  cpu time    0.1693: real time    0.1697
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0396: real time    0.0397
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.2770: real time    0.2779

 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.2463933E-06  (-0.3811708E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6882399 magnetization 

 Broyden mixing:
  rms(total) = 0.29544E-05    rms(broyden)= 0.29543E-05
  rms(prec ) = 0.31653E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6293
  9.1463  7.7159  5.1941  3.5980  2.7875  2.3944  2.3246  2.3246  1.8752  1.4394
  1.1667  1.1667  1.1643  1.1643  1.0301  0.9482  0.9437  0.9437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.64975333
  Ewald energy   TEWEN  =      6707.73800083
  -Hartree energ DENC   =     -7418.99608369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90851063
  PAW double counting   =      1747.27210984    -1751.52589738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -255.34495602
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194618 eV

  energy without entropy =      -40.92194618  energy(sigma->0) =      -40.92194618


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




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


    POTLOK:  cpu time    0.0626: real time    0.0630
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1951: real time    0.1957
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0395: real time    0.0396
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.3029: real time    0.3041

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.6175947E-07  (-0.6307095E-10)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6882397 magnetization 

 Broyden mixing:
  rms(total) = 0.17660E-05    rms(broyden)= 0.17660E-05
  rms(prec ) = 0.18209E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5837
  9.2794  7.6821  5.3479  3.8022  2.8668  2.4251  2.4251  2.3286  1.8653  1.4216
  1.1648  1.1648  1.2457  1.1307  1.0398  1.0398  0.9958  0.9325  0.9325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.64975333
  Ewald energy   TEWEN  =      6707.73800083
  -Hartree energ DENC   =     -7418.99584977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850705
  PAW double counting   =      1747.27216727    -1751.52595310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -255.34518813
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194624 eV

  energy without entropy =      -40.92194624  energy(sigma->0) =      -40.92194624


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




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


    POTLOK:  cpu time    0.0639: real time    0.0650
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.1689: real time    0.1696
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.2782: real time    0.2801

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.1376225E-07  (-0.1025367E-10)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6882398 magnetization 

 Broyden mixing:
  rms(total) = 0.47054E-06    rms(broyden)= 0.47054E-06
  rms(prec ) = 0.50661E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5580
  9.2917  7.6838  5.4254  3.9556  2.8623  2.7072  2.4005  1.9339  1.9339  1.8479
  1.5068  1.1726  1.1726  1.1769  1.1769  0.9995  0.9502  0.9589  1.0019  1.0019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.64975333
  Ewald energy   TEWEN  =      6707.73800083
  -Hartree energ DENC   =     -7418.99582562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850684
  PAW double counting   =      1747.27023593    -1751.52402215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -255.34521169
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194626 eV

  energy without entropy =      -40.92194626  energy(sigma->0) =      -40.92194626


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




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


    POTLOK:  cpu time    0.0632: real time    0.0636
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1821: real time    0.1827
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2470: real time    0.2480

 eigenvalue-minimisations  :   312
 total energy-change (2. order) :-0.3397645E-08  (-0.2975239E-11)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6882398 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.64975333
  Ewald energy   TEWEN  =      6707.73800083
  -Hartree energ DENC   =     -7418.99583154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850725
  PAW double counting   =      1747.26977991    -1751.52356628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -255.34520604
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194626 eV

  energy without entropy =      -40.92194626  energy(sigma->0) =      -40.92194626


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




 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 -60.1737       2 -60.1737       3 -40.8456       4 -40.8456       5 -72.9530
       6 -72.9530
 
 
 
 E-fermi :  -3.7205     XC(G=0):  -1.9472     alpha+bet : -1.6035


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0304      2.00000
      2     -20.8257      2.00000
      3     -17.9830      2.00000
      4     -13.5398      2.00000
      5     -11.1721      2.00000
      6      -9.9670      2.00000
      7      -8.8282      2.00000
      8      -6.7874      2.00000
      9      -4.7513      2.00000
     10      -3.8483      2.00000
     11       0.4079      0.00000
     12       0.5950      0.00000
     13       1.3792      0.00000
     14       1.6266      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6349      2.00000
      2     -20.5218      2.00000
      3     -17.6895      2.00000
      4     -13.1478      2.00000
      5     -11.6884      2.00000
      6     -10.9716      2.00000
      7      -9.0843      2.00000
      8      -8.2828      2.00000
      9      -4.7719      2.00000
     10      -3.7693      2.00000
     11       0.8752      0.00000
     12       0.9496      0.00000
     13       1.9089      0.00000
     14       2.1637      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4669      2.00000
      2     -19.8315      2.00000
      3     -17.0984      2.00000
      4     -14.2657      2.00000
      5     -12.0103      2.00000
      6     -11.7171      2.00000
      7     -10.5120      2.00000
      8      -9.4812      2.00000
      9      -4.9817      2.00000
     10      -3.9675      2.00000
     11       1.1596      0.00000
     12       2.1111      0.00000
     13       2.1872      0.00000
     14       3.5095      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.6105      2.00000
      2     -20.4552      2.00000
      3     -16.5191      2.00000
      4     -14.4281      2.00000
      5     -14.0648      2.00000
      6     -12.2612      2.00000
      7     -10.4483      2.00000
      8      -9.3645      2.00000
      9      -5.3379      2.00000
     10      -4.7637      2.00000
     11       1.7849      0.00000
     12       3.6142      0.00000
     13       3.9731      0.00000
     14       4.7883      0.00000

 k-point     5 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.6100      2.00000
      2     -22.4500      2.00000
      3     -16.1714      2.00000
      4     -12.7355      2.00000
      5     -12.1716      2.00000
      6      -9.6146      2.00000
      7      -8.7519      2.00000
      8      -7.4243      2.00000
      9      -5.2961      2.00000
     10      -4.3906      2.00000
     11       0.8273      0.00000
     12       1.0185      0.00000
     13       1.9434      0.00000
     14       2.1618      0.00000

 k-point     6 :       0.1429    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.2180      2.00000
      2     -22.0988      2.00000
      3     -15.9738      2.00000
      4     -12.4024      2.00000
      5     -12.0326      2.00000
      6     -11.2464      2.00000
      7      -9.2461      2.00000
      8      -8.5950      2.00000
      9      -5.1193      2.00000
     10      -4.3110      2.00000
     11       1.3143      0.00000
     12       1.3485      0.00000
     13       2.4667      0.00000
     14       2.7269      0.00000

 k-point     7 :       0.2857    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.0637      2.00000
      2     -21.1387      2.00000
      3     -16.1935      2.00000
      4     -13.3822      2.00000
      5     -13.0866      2.00000
      6     -11.2756      2.00000
      7     -10.5718      2.00000
      8      -9.1807      2.00000
      9      -5.0503      2.00000
     10      -4.4822      2.00000
     11       1.4471      0.00000
     12       2.6290      0.00000
     13       2.9981      0.00000
     14       4.0951      0.00000

 k-point     8 :       0.4286    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.2606      2.00000
      2     -20.5578      2.00000
      3     -17.4338      2.00000
      4     -15.7836      2.00000
      5     -12.6759      2.00000
      6     -11.2418      2.00000
      7      -9.9394      2.00000
      8      -9.3070      2.00000
      9      -5.4633      2.00000
     10      -5.1987      2.00000
     11       2.1324      0.00000
     12       3.7656      0.00000
     13       4.1061      0.00000
     14       5.0743      0.00000

 k-point     9 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.3745      2.00000
      2     -24.3745      2.00000
      3     -13.9943      2.00000
      4     -13.9943      2.00000
      5     -10.4088      2.00000
      6     -10.4088      2.00000
      7      -8.6474      2.00000
      8      -8.6474      2.00000
      9      -5.3901      2.00000
     10      -5.3901      2.00000
     11       2.1299      0.00000
     12       2.1299      0.00000
     13       2.7111      0.00000
     14       2.7111      0.00000

 k-point    10 :       0.1429    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.9945      2.00000
      2     -23.9945      2.00000
      3     -13.8592      2.00000
      4     -13.8592      2.00000
      5     -10.6830      2.00000
      6     -10.6830      2.00000
      7      -9.7527      2.00000
      8      -9.7527      2.00000
      9      -5.2477      2.00000
     10      -5.2477      2.00000
     11       2.5434      0.00000
     12       2.5434      0.00000
     13       3.1453      0.00000
     14       3.1453      0.00000

 k-point    11 :       0.2857    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.8924      2.00000
      2     -22.8924      2.00000
      3     -14.8081      2.00000
      4     -14.8081      2.00000
      5     -11.8703      2.00000
      6     -11.8703      2.00000
      7      -9.5360      2.00000
      8      -9.5360      2.00000
      9      -5.1975      2.00000
     10      -5.1975      2.00000
     11       2.5815      0.00000
     12       2.5815      0.00000
     13       4.1041      0.00000
     14       4.1041      0.00000

 k-point    12 :       0.4286    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.3461      2.00000
      2     -21.3461      2.00000
      3     -17.2739      2.00000
      4     -17.2739      2.00000
      5     -11.2478      2.00000
      6     -11.2478      2.00000
      7      -9.2452      2.00000
      8      -9.2452      2.00000
      9      -5.5005      2.00000
     10      -5.5005      2.00000
     11       2.4261      0.00000
     12       2.4261      0.00000
     13       4.4073      0.00000
     14       4.4073      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
 10.324  13.732  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.732  18.264  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.452   0.003   0.000   8.720  -0.005  -0.000
 -0.002  -0.002   0.003  -4.460  -0.000  -0.005   8.736   0.000
  0.000   0.000   0.000  -0.000  -4.461  -0.000   0.000   8.737
  0.018   0.023   8.720  -0.005  -0.000 -19.222   0.010   0.000
  0.005   0.007  -0.005   8.736   0.000   0.010 -19.255  -0.000
 -0.000  -0.000  -0.000   0.000   8.737   0.000  -0.000 -19.256
 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   1.494   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    0.0394: real time    0.0395
    FORLOC:  cpu time    0.0068: real time    0.0069
    FORNL :  cpu time    0.0109: real time    0.0110
    STRESS:  cpu time    0.1093: real time    0.1100
    FORCOR:  cpu time    0.0698: real time    0.0701
    FORHAR:  cpu time    0.0203: real time    0.0204
    MIXING:  cpu time    0.0043: real time    0.0043
    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)   -0.41906

 E6    (eV) :    -0.3034
 E8    (eV) :    -0.1156
 % E8        : 27.60
    FORVDW:  cpu time    0.0242: real time    0.0262

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.64975     6.64975     6.64975
  Ewald    7353.55889 -7967.86321  7322.04200    -0.00000     0.00000    -0.00000
  Hartree  7354.81493 -7282.63696  7346.81778    -0.00000     0.00000     0.00000
  E(xc)     -79.46340   -80.34701   -79.46360    -0.00000     0.00000     0.00000
  Local  -14928.75034 14994.66265-14895.10035     0.00000    -0.00000     0.00000
  n-local   -35.76361   -43.42675   -36.18738    -0.00000     0.00000     0.22710
  augment     1.21709     2.43115     1.36897    -0.00000    -0.00000    -0.00000
  Kinetic   327.26584   369.56518   333.40952     0.00000    -0.00000    -1.56410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42346    -0.06760    -0.42705     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89430    -1.03279    -0.89036     0.00000     0.00000     0.00000
  in kB      -5.35015    -6.17866    -5.32656     0.00000     0.00000     0.00000
  external pressure =       -5.62 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      267.81
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 28.000000000  0.000000000     0.000000000  0.035714286  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 28.000000000  4.019559860     0.420249298  0.035714286  0.248783458


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.304E-08 -.210E+03 -.748E+01   -.666E-07 0.216E+03 0.933E+01   0.660E-17 -.566E+01 -.177E+01   -.239E-14 0.241E-05 0.121E-05
   0.529E-07 0.210E+03 -.748E+01   0.666E-07 -.216E+03 0.933E+01   0.249E-17 0.566E+01 -.177E+01   0.350E-14 -.241E-05 0.121E-05
   0.637E-10 -.169E+03 -.102E+02   -.141E-08 0.174E+03 0.114E+02   -.503E-19 -.526E+01 -.129E+01   -.854E-16 -.214E-05 -.313E-06
   0.222E-07 0.169E+03 -.102E+02   0.141E-08 -.174E+03 0.114E+02   -.997E-20 0.526E+01 -.129E+01   0.425E-15 0.214E-05 -.313E-06
   0.165E-08 -.218E+03 0.131E+02   -.701E-07 0.242E+03 -.208E+02   0.513E-18 -.239E+02 0.769E+01   0.136E-14 -.458E-05 -.138E-06
   0.167E-06 0.218E+03 0.131E+02   0.701E-07 -.242E+03 -.208E+02   0.164E-17 0.239E+02 0.769E+01   -.470E-15 0.458E-05 -.138E-06
 -----------------------------------------------------------------------------------------------
   0.246E-06 0.502E-05 -.927E+01   -.182E-13 -.284E-13 0.000E+00   0.112E-16 0.000E+00 0.927E+01   0.233E-14 -.196E-11 0.151E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.38443      2.34553        -0.000000      0.156650      0.072928
      1.18977     27.61557      0.33575        -0.000000     -0.156650      0.072928
      0.00000      1.47913      2.60717         0.000000     -0.325687     -0.073465
      1.18977     26.52087      0.59739         0.000000      0.325687     -0.073465
      0.00000      0.28453      0.86320         0.000000     -0.231463      0.000537
      1.18977     27.71547      2.87298         0.000000      0.231463      0.000537
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000181


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.34100525 eV

  energy  without entropy=      -41.34100525  energy(sigma->0) =      -41.34100525
  enthalpy is  TOTEN    =       -41.34083810 eV   P V=        0.00016715



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


    POTLOK:  cpu time    0.0671: real time    0.0672


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


     LOOP+:  cpu time    8.3031: real time    8.3518
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    51713. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       4156. kBytes
   fftplans  :       5456. kBytes
   grid      :       9760. kBytes
   one-center:          3. kBytes
   wavefun   :       2338. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        9.357
                            User time (sec):        8.949
                          System time (sec):        0.407
                         Elapsed time (sec):        9.451
  
                   Maximum memory used (kb):       94260.
                   Average memory used (kb):           0.
  
                          Minor page faults:        31502
                          Major page faults:            0
                 Voluntary context switches:         1386
