 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.27  11:11:22
 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  0.011  0.584-   3 1.13   6 1.46   6 1.46   5 1.49
   2  0.500  0.989  0.084-   4 1.13   5 1.46   5 1.46   6 1.49
   3  0.000  0.044  0.649-   1 1.13
   4  0.500  0.956  0.149-   2 1.13
   5  0.000  0.008  0.215-   2 1.46   2 1.46   1 1.49
   6  0.500  0.992  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  =    14.2884761245
  
  Lattice vectors:
  
 A1 = (  -2.3795399666,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0195598602)
 A3 = (   0.0000000000, -34.0000000000,   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 = 307200
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11823
   dimension x,y,z NGX =    24 NGY =  320 NGZ =   40
   dimension x,y,z NGXF=    48 NGYF=  640 NGZF=   80
   support grid    NGXF=    48 NGYF=  640 NGZF=   80
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.77, 15.65, 16.54 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.54, 31.29, 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 78.41  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.               =      54.20       365.76
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.646202  1.221144  5.681473  0.417576
  Thomas-Fermi vector in A             =   1.714107
 
 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 :      325.20
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 34.000000000  0.000000000     0.000000000  0.029411765  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 34.000000000  4.019559860     0.420249298  0.029411765  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  0.01130670  0.58353001
   0.50000000  0.98869330  0.08353001
   0.00000000  0.04350383  0.64862001
   0.50000000  0.95649617  0.14862001
   0.00000000  0.00836843  0.21475001
   0.50000000  0.99163157  0.71474999
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.38442790  2.34553380
   1.18976998 33.61557210  0.33575387
   0.00000000  1.47913011  2.60716695
   1.18976998 32.52086989  0.59738702
   0.00000000  0.28452668  0.86320051
   1.18976998 33.71547332  2.87298038
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   16821
 k-point  2 :   0.1429 0.0000 0.0000  plane waves:   16793
 k-point  3 :   0.2857 0.0000 0.0000  plane waves:   16717
 k-point  4 :   0.4286 0.0000 0.0000  plane waves:   16653
 k-point  5 :   0.0000 0.0000 0.2500  plane waves:   16761
 k-point  6 :   0.1429 0.0000 0.2500  plane waves:   16748
 k-point  7 :   0.2857 0.0000 0.2500  plane waves:   16711
 k-point  8 :   0.4286 0.0000 0.2500  plane waves:   16613
 k-point  9 :   0.0000 0.0000 0.5000  plane waves:   16806
 k-point 10 :   0.1429 0.0000 0.5000  plane waves:   16790
 k-point 11 :   0.2857 0.0000 0.5000  plane waves:   16718
 k-point 12 :   0.4286 0.0000 0.5000  plane waves:   16606

 maximum and minimum number of plane-waves per node :      2118     2062

 maximum number of plane-waves:     16821
 maximum index in each direction: 
   IXMAX=    5   IYMAX=   78   IZMAX=    9
   IXMIN=   -5   IYMIN=  -78   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    55952. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       5064. kBytes
   fftplans  :       6473. kBytes
   grid      :      11566. kBytes
   one-center:          3. kBytes
   wavefun   :       2846. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY =157   NGZ = 19
  (NGX  = 48   NGY  =640   NGZ  = 80)
  gives a total of  32813 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          810 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.258
 Maximum number of real-space cells 7x 1x 4
 Maximum number of reciprocal cells 1x12x 2

    FEWALD:  cpu time    0.0014: real time    0.0015


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


    POTLOK:  cpu time    0.0872: real time    0.0959
    SETDIJ:  cpu time    0.0014: real time    0.0015
     EDDAV:  cpu time    0.2489: real time    0.2513
       DOS:  cpu time    0.0004: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.3380: real time    0.3492

 eigenvalue-minimisations  :   352
 total energy-change (2. order) : 0.2141374E+03  (-0.8332675E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.47626745
  Ewald energy   TEWEN  =      8592.02932767
  -Hartree energ DENC   =     -9229.17355778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22947050
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00040389
  eigenvalues    EBANDS =       -71.26177832
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       214.13740653 eV

  energy without entropy =      214.13781042  energy(sigma->0) =      214.13760847


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




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


     EDDAV:  cpu time    0.3592: real time    0.3600
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3593: real time    0.3601

 eigenvalue-minimisations  :   626
 total energy-change (2. order) :-0.2192854E+03  (-0.1971376E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.47626745
  Ewald energy   TEWEN  =      8592.02932767
  -Hartree energ DENC   =     -9229.17355778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22947050
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -290.54761464
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.14802591 eV

  energy without entropy =       -5.14802591  energy(sigma->0) =       -5.14802591


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




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


     EDDAV:  cpu time    0.2541: real time    0.2548
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2542: real time    0.2550

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.3669989E+02  (-0.3664430E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.47626745
  Ewald energy   TEWEN  =      8592.02932767
  -Hartree energ DENC   =     -9229.17355778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22947050
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -327.24750352
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.84791479 eV

  energy without entropy =      -41.84791479  energy(sigma->0) =      -41.84791479


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




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


     EDDAV:  cpu time    0.3101: real time    0.3114
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3103: real time    0.3116

 eigenvalue-minimisations  :   482
 total energy-change (2. order) :-0.1127630E+01  (-0.1123736E+01)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.47626745
  Ewald energy   TEWEN  =      8592.02932767
  -Hartree energ DENC   =     -9229.17355778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22947050
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -328.37513377
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.97554503 eV

  energy without entropy =      -42.97554503  energy(sigma->0) =      -42.97554503


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




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


     EDDAV:  cpu time    0.2883: real time    0.2892
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0507: real time    0.0509
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.3435: real time    0.3448

 eigenvalue-minimisations  :   478
 total energy-change (2. order) :-0.2038595E-01  (-0.2034714E-01)
 number of electron      20.0000000 magnetization 
 augmentation part        0.7701504 magnetization 

 Broyden mixing:
  rms(total) = 0.10398E+01    rms(broyden)= 0.10398E+01
  rms(prec ) = 0.10602E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.47626745
  Ewald energy   TEWEN  =      8592.02932767
  -Hartree energ DENC   =     -9229.17355778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22947050
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -328.39551971
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.99593098 eV

  energy without entropy =      -42.99593098  energy(sigma->0) =      -42.99593098


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




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


    POTLOK:  cpu time    0.0744: real time    0.0748
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.2912: real time    0.2920
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0472: real time    0.0473
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.4198: real time    0.4213

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.1643826E+01  (-0.3168629E+00)
 number of electron      20.0000000 magnetization 
 augmentation part        0.7055941 magnetization 

 Broyden mixing:
  rms(total) = 0.55171E+00    rms(broyden)= 0.55171E+00
  rms(prec ) = 0.56015E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6456
  1.6456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.47626745
  Ewald energy   TEWEN  =      8592.02932767
  -Hartree energ DENC   =     -9255.06948486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.52943781
  PAW double counting   =       988.65636668     -992.57599817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -301.77463781
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.35210496 eV

  energy without entropy =      -41.35210496  energy(sigma->0) =      -41.35210496


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




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


    POTLOK:  cpu time    0.0733: real time    0.0738
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.2831: real time    0.2839
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0471: real time    0.0472
    MIXING:  cpu time    0.0039: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.4097: real time    0.4111

 eigenvalue-minimisations  :   468
 total energy-change (2. order) : 0.3922919E+00  (-0.7351985E-01)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6901347 magnetization 

 Broyden mixing:
  rms(total) = 0.21201E+00    rms(broyden)= 0.21201E+00
  rms(prec ) = 0.21448E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7745
  1.1850  2.3639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.47626745
  Ewald energy   TEWEN  =      8592.02932767
  -Hartree energ DENC   =     -9274.80829764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.49498778
  PAW double counting   =      1437.85251728    -1442.03806475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -282.34316711
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.95981305 eV

  energy without entropy =      -40.95981305  energy(sigma->0) =      -40.95981305


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




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


    POTLOK:  cpu time    0.0734: real time    0.0739
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2858: real time    0.2865
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0472: real time    0.0473
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.4121: real time    0.4134

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.3329188E-01  (-0.9861662E-02)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6895319 magnetization 

 Broyden mixing:
  rms(total) = 0.55174E-01    rms(broyden)= 0.55174E-01
  rms(prec ) = 0.56925E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7477
  1.1237  2.3441  1.7753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.47626745
  Ewald energy   TEWEN  =      8592.02932767
  -Hartree energ DENC   =     -9283.84815849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.86068338
  PAW double counting   =      1711.87407238    -1716.14875765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -273.54657218
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92652117 eV

  energy without entropy =      -40.92652117  energy(sigma->0) =      -40.92652117


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




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


    POTLOK:  cpu time    0.0735: real time    0.0740
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.3086: real time    0.3099
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0497: real time    0.0499
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.4378: real time    0.4397

 eigenvalue-minimisations  :   490
 total energy-change (2. order) : 0.4459935E-02  (-0.1327137E-02)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6890739 magnetization 

 Broyden mixing:
  rms(total) = 0.12316E-01    rms(broyden)= 0.12316E-01
  rms(prec ) = 0.15392E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6403
  2.4656  1.0810  1.0810  1.9337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.47626745
  Ewald energy   TEWEN  =      8592.02932767
  -Hartree energ DENC   =     -9286.36710927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85773897
  PAW double counting   =      1742.37764299    -1746.63720458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -271.03534073
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92206124 eV

  energy without entropy =      -40.92206124  energy(sigma->0) =      -40.92206124


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




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


    POTLOK:  cpu time    0.0744: real time    0.0748
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.2855: real time    0.2862
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0472: real time    0.0473
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.4133: real time    0.4145

 eigenvalue-minimisations  :   474
 total energy-change (2. order) : 0.1289986E-02  (-0.1000862E-03)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6889133 magnetization 

 Broyden mixing:
  rms(total) = 0.71276E-02    rms(broyden)= 0.71276E-02
  rms(prec ) = 0.10276E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6803
  2.3299  2.3299  1.0270  1.3018  1.4129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.47626745
  Ewald energy   TEWEN  =      8592.02932767
  -Hartree energ DENC   =     -9288.41724724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.87524274
  PAW double counting   =      1752.59188315    -1756.84988161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.00297968
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92077125 eV

  energy without entropy =      -40.92077125  energy(sigma->0) =      -40.92077125


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




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


    POTLOK:  cpu time    0.0736: real time    0.0740
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2827: real time    0.2834
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0474: real time    0.0475
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.4095: real time    0.4108

 eigenvalue-minimisations  :   470
 total energy-change (2. order) : 0.6863960E-03  (-0.1409238E-03)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6889790 magnetization 

 Broyden mixing:
  rms(total) = 0.49620E-02    rms(broyden)= 0.49620E-02
  rms(prec ) = 0.69462E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7338
  2.9558  2.5917  1.6868  1.0269  1.0708  1.0708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.47626745
  Ewald energy   TEWEN  =      8592.02932767
  -Hartree energ DENC   =     -9291.41833886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.88734046
  PAW double counting   =      1747.72862152    -1751.98390165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.01601772
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92008485 eV

  energy without entropy =      -40.92008485  energy(sigma->0) =      -40.92008485


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




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


    POTLOK:  cpu time    0.0756: real time    0.0761
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.2918: real time    0.2925
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0474: real time    0.0475
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.4202: real time    0.4215

 eigenvalue-minimisations  :   488
 total energy-change (2. order) : 0.4603618E-04  (-0.6856907E-04)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6883445 magnetization 

 Broyden mixing:
  rms(total) = 0.27584E-02    rms(broyden)= 0.27583E-02
  rms(prec ) = 0.40442E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9428
  3.9612  2.6161  1.9974  1.8727  1.1058  1.1058  0.9408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.47626745
  Ewald energy   TEWEN  =      8592.02932767
  -Hartree energ DENC   =     -9293.86498495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90396224
  PAW double counting   =      1749.46672636    -1753.72140327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.58655058
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92003882 eV

  energy without entropy =      -40.92003882  energy(sigma->0) =      -40.92003882


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




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


    POTLOK:  cpu time    0.0739: real time    0.0743
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.2538: real time    0.2544
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0473: real time    0.0474
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.3812: real time    0.3825

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.6367975E-03  (-0.1940563E-04)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882979 magnetization 

 Broyden mixing:
  rms(total) = 0.16486E-02    rms(broyden)= 0.16486E-02
  rms(prec ) = 0.22268E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0961
  5.4830  2.5041  2.5041  0.9420  1.5989  1.4363  1.1502  1.1502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.47626745
  Ewald energy   TEWEN  =      8592.02932767
  -Hartree energ DENC   =     -9295.81408069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90743411
  PAW double counting   =      1747.49534312    -1751.74868581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -261.64289774
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92067561 eV

  energy without entropy =      -40.92067561  energy(sigma->0) =      -40.92067561


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




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


    POTLOK:  cpu time    0.0740: real time    0.0744
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2719: real time    0.2726
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0472: real time    0.0473
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.3994: real time    0.4007

 eigenvalue-minimisations  :   438
 total energy-change (2. order) :-0.4487293E-03  (-0.1051870E-04)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882485 magnetization 

 Broyden mixing:
  rms(total) = 0.80505E-03    rms(broyden)= 0.80504E-03
  rms(prec ) = 0.11073E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2836
  7.1300  2.9980  2.3700  2.2131  1.5653  0.9532  1.0979  1.1122  1.1122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.47626745
  Ewald energy   TEWEN  =      8592.02932767
  -Hartree energ DENC   =     -9296.94241972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.91051623
  PAW double counting   =      1747.18870195    -1751.44272138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.51741282
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92112434 eV

  energy without entropy =      -40.92112434  energy(sigma->0) =      -40.92112434


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




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


    POTLOK:  cpu time    0.0741: real time    0.0746
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2594: real time    0.2601
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0474: real time    0.0475
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.3864: real time    0.3876

 eigenvalue-minimisations  :   414
 total energy-change (2. order) :-0.3642577E-03  (-0.3425142E-05)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882789 magnetization 

 Broyden mixing:
  rms(total) = 0.61916E-03    rms(broyden)= 0.61916E-03
  rms(prec ) = 0.73854E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3468
  7.2310  3.8434  2.5481  1.9928  1.9928  1.6130  1.1463  1.1463  0.9466  1.0075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.47626745
  Ewald energy   TEWEN  =      8592.02932767
  -Hartree energ DENC   =     -9297.32350497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90865708
  PAW double counting   =      1747.02745551    -1751.28141650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.13489112
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92148860 eV

  energy without entropy =      -40.92148860  energy(sigma->0) =      -40.92148860


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




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


    POTLOK:  cpu time    0.0730: real time    0.0735
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2545: real time    0.2551
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0473: real time    0.0474
    MIXING:  cpu time    0.0049: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.3817: real time    0.3829

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3051960E-03  (-0.3289905E-05)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882299 magnetization 

 Broyden mixing:
  rms(total) = 0.31279E-03    rms(broyden)= 0.31279E-03
  rms(prec ) = 0.36015E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4338
  8.1401  4.5515  2.6345  2.6345  2.0038  1.5154  1.1356  1.1356  0.9130  0.9981
  1.1101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.47626745
  Ewald energy   TEWEN  =      8592.02932767
  -Hartree energ DENC   =     -9297.43935859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90877369
  PAW double counting   =      1747.49387782    -1751.74772275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.01957537
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92179380 eV

  energy without entropy =      -40.92179380  energy(sigma->0) =      -40.92179380


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




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


    POTLOK:  cpu time    0.0733: real time    0.0738
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2655: real time    0.2662
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0515: real time    0.0516
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.3990: real time    0.4002

 eigenvalue-minimisations  :   390
 total energy-change (2. order) :-0.9778376E-04  (-0.8365131E-06)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882315 magnetization 

 Broyden mixing:
  rms(total) = 0.22256E-03    rms(broyden)= 0.22256E-03
  rms(prec ) = 0.24243E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4364
  8.4081  5.1628  2.8107  2.4999  1.7841  1.7841  1.3970  1.1764  1.1764  0.9368
  1.0504  1.0504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.47626745
  Ewald energy   TEWEN  =      8592.02932767
  -Hartree energ DENC   =     -9297.49228584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90870761
  PAW double counting   =      1747.30769643    -1751.56139855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -259.96682263
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92189158 eV

  energy without entropy =      -40.92189158  energy(sigma->0) =      -40.92189158


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




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


    POTLOK:  cpu time    0.0765: real time    0.0768
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.3043: real time    0.3051
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0474: real time    0.0475
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.4340: real time    0.4353

 eigenvalue-minimisations  :   478
 total energy-change (2. order) :-0.3466117E-04  (-0.1951696E-06)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882451 magnetization 

 Broyden mixing:
  rms(total) = 0.69814E-04    rms(broyden)= 0.69814E-04
  rms(prec ) = 0.88042E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4861
  8.6042  5.8384  3.0119  2.5579  2.5579  1.9426  1.4778  1.1653  1.1653  1.0603
  1.0603  0.9280  0.9492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.47626745
  Ewald energy   TEWEN  =      8592.02932767
  -Hartree energ DENC   =     -9297.50839467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90857437
  PAW double counting   =      1747.31354854    -1751.56733223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -259.95053365
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92192624 eV

  energy without entropy =      -40.92192624  energy(sigma->0) =      -40.92192624


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




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


    POTLOK:  cpu time    0.0737: real time    0.0741
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2483: real time    0.2489
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0474: real time    0.0475
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.3752: real time    0.3764

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2642634E-04  (-0.1767344E-06)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882431 magnetization 

 Broyden mixing:
  rms(total) = 0.57369E-04    rms(broyden)= 0.57369E-04
  rms(prec ) = 0.62123E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5181
  8.9062  6.1193  3.6603  2.7161  2.4783  1.7828  1.7828  1.4109  1.1839  1.1839
  0.9361  1.0543  1.0543  0.9843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.47626745
  Ewald energy   TEWEN  =      8592.02932767
  -Hartree energ DENC   =     -9297.51269689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90851978
  PAW double counting   =      1747.25704834    -1751.51088293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -259.94615236
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92195267 eV

  energy without entropy =      -40.92195267  energy(sigma->0) =      -40.92195267


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




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


    POTLOK:  cpu time    0.0727: real time    0.0732
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.2371: real time    0.2377
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0474: real time    0.0476
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.3643: real time    0.3657

 eigenvalue-minimisations  :   344
 total energy-change (2. order) :-0.8023875E-05  (-0.3761013E-07)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882433 magnetization 

 Broyden mixing:
  rms(total) = 0.28438E-04    rms(broyden)= 0.28438E-04
  rms(prec ) = 0.30450E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5560
  8.9420  6.6302  4.2147  2.8359  2.4659  2.4659  1.8782  1.4178  1.1742  1.1742
  1.1128  1.1128  0.9451  0.9851  0.9851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.47626745
  Ewald energy   TEWEN  =      8592.02932767
  -Hartree energ DENC   =     -9297.51633138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850520
  PAW double counting   =      1747.24022272    -1751.49402106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -259.94254756
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92196069 eV

  energy without entropy =      -40.92196069  energy(sigma->0) =      -40.92196069


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




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


    POTLOK:  cpu time    0.0741: real time    0.0745
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2122: real time    0.2127
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0479: real time    0.0480
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.3406: real time    0.3417

 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.2649734E-05  (-0.7090628E-08)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882407 magnetization 

 Broyden mixing:
  rms(total) = 0.11562E-04    rms(broyden)= 0.11562E-04
  rms(prec ) = 0.12328E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5457
  9.0513  6.7264  4.4629  2.9014  2.5202  2.5202  1.8841  1.8841  1.1617  1.1617
  1.3120  1.2551  1.0058  1.0058  0.9389  0.9389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.47626745
  Ewald energy   TEWEN  =      8592.02932767
  -Hartree energ DENC   =     -9297.51727820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850066
  PAW double counting   =      1747.26221619    -1751.51600437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -259.94160902
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92196334 eV

  energy without entropy =      -40.92196334  energy(sigma->0) =      -40.92196334


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




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


    POTLOK:  cpu time    0.0745: real time    0.0750
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.2183: real time    0.2189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0472: real time    0.0473
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.3457: real time    0.3470

 eigenvalue-minimisations  :   306
 total energy-change (2. order) :-0.6442617E-06  (-0.8812176E-09)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882418 magnetization 

 Broyden mixing:
  rms(total) = 0.68899E-05    rms(broyden)= 0.68894E-05
  rms(prec ) = 0.72580E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5027
  9.0848  6.7960  4.7118  3.0295  2.6006  2.4018  2.4018  1.9200  1.3607  1.1597
  1.1597  1.1497  1.1497  0.9745  0.9441  0.9441  0.7574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.47626745
  Ewald energy   TEWEN  =      8592.02932767
  -Hartree energ DENC   =     -9297.51697448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90849308
  PAW double counting   =      1747.26809854    -1751.52189029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -259.94190222
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92196399 eV

  energy without entropy =      -40.92196399  energy(sigma->0) =      -40.92196399


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




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


    POTLOK:  cpu time    0.0736: real time    0.0741
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2288: real time    0.2295
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0474: real time    0.0475
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.3565: real time    0.3577

 eigenvalue-minimisations  :   312
 total energy-change (2. order) :-0.2065617E-06  (-0.2278013E-09)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882417 magnetization 

 Broyden mixing:
  rms(total) = 0.26477E-05    rms(broyden)= 0.26477E-05
  rms(prec ) = 0.28393E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4836
  9.0811  6.8558  4.9038  3.3065  2.8165  2.3036  2.2244  1.7166  1.7166  1.4654
  1.1628  1.1628  1.1117  1.1117  0.9945  0.9470  0.9124  0.9124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.47626745
  Ewald energy   TEWEN  =      8592.02932767
  -Hartree energ DENC   =     -9297.51771943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850401
  PAW double counting   =      1747.26542630    -1751.51922132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -259.94116515
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92196419 eV

  energy without entropy =      -40.92196419  energy(sigma->0) =      -40.92196419


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




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


    POTLOK:  cpu time    0.0743: real time    0.0749
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.2168: real time    0.2173
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0476: real time    0.0478
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.3465: real time    0.3477

 eigenvalue-minimisations  :   306
 total energy-change (2. order) :-0.8946108E-07  (-0.9058430E-10)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882417 magnetization 

 Broyden mixing:
  rms(total) = 0.18884E-05    rms(broyden)= 0.18884E-05
  rms(prec ) = 0.19548E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4950
  9.0974  6.9112  5.1012  3.7006  2.8374  2.4943  2.4943  2.1165  1.7995  1.3436
  1.3436  1.1547  1.1547  1.0867  1.0867  0.9439  0.9602  0.9602  0.8178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.47626745
  Ewald energy   TEWEN  =      8592.02932767
  -Hartree energ DENC   =     -9297.51813909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850992
  PAW double counting   =      1747.26551535    -1751.51931052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -259.94075133
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92196428 eV

  energy without entropy =      -40.92196428  energy(sigma->0) =      -40.92196428


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




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


    POTLOK:  cpu time    0.0741: real time    0.0745
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2091: real time    0.2096
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0473: real time    0.0474
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.3372: real time    0.3383

 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.2984871E-07  (-0.2407414E-10)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882417 magnetization 

 Broyden mixing:
  rms(total) = 0.55151E-06    rms(broyden)= 0.55150E-06
  rms(prec ) = 0.57962E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4543
  9.1041  6.9070  5.2042  3.8242  2.8722  2.6166  2.3807  2.0081  1.8067  1.4829
  1.4829  1.1673  1.1673  1.1802  1.1802  1.0131  0.9483  0.9559  0.9559  0.8282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.47626745
  Ewald energy   TEWEN  =      8592.02932767
  -Hartree energ DENC   =     -9297.51792799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850685
  PAW double counting   =      1747.26318741    -1751.51698356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -259.94095841
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92196431 eV

  energy without entropy =      -40.92196431  energy(sigma->0) =      -40.92196431


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




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


    POTLOK:  cpu time    0.0743: real time    0.0749
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2298: real time    0.2303
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3056: real time    0.3067

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.3376954E-08  (-0.2456384E-11)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882417 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.47626745
  Ewald energy   TEWEN  =      8592.02932767
  -Hartree energ DENC   =     -9297.51790327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850649
  PAW double counting   =      1747.26306103    -1751.51685702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -259.94098295
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92196432 eV

  energy without entropy =      -40.92196432  energy(sigma->0) =      -40.92196432


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




 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 -60.4035       2 -60.4035       3 -41.0754       4 -41.0754       5 -73.1827
       6 -73.1827
 
 
 
 E-fermi :  -3.9503     XC(G=0):  -1.6066     alpha+bet : -1.3205


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2601      2.00000
      2     -21.0554      2.00000
      3     -18.2128      2.00000
      4     -13.7696      2.00000
      5     -11.4019      2.00000
      6     -10.1968      2.00000
      7      -9.0580      2.00000
      8      -7.0172      2.00000
      9      -4.9811      2.00000
     10      -4.0781      2.00000
     11       0.1783      0.00000
     12       0.3658      0.00000
     13       1.1080      0.00000
     14       1.2676      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8647      2.00000
      2     -20.7516      2.00000
      3     -17.9193      2.00000
      4     -13.3776      2.00000
      5     -11.9182      2.00000
      6     -11.2014      2.00000
      7      -9.3140      2.00000
      8      -8.5126      2.00000
      9      -5.0016      2.00000
     10      -3.9991      2.00000
     11       0.6456      0.00000
     12       0.7201      0.00000
     13       1.6447      0.00000
     14       1.8062      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6966      2.00000
      2     -20.0613      2.00000
      3     -17.3282      2.00000
      4     -14.4955      2.00000
      5     -12.2401      2.00000
      6     -11.9469      2.00000
      7     -10.7418      2.00000
      8      -9.7109      2.00000
      9      -5.2115      2.00000
     10      -4.1973      2.00000
     11       0.9298      0.00000
     12       1.8815      0.00000
     13       1.9576      0.00000
     14       3.2582      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.8403      2.00000
      2     -20.6850      2.00000
      3     -16.7489      2.00000
      4     -14.6579      2.00000
      5     -14.2946      2.00000
      6     -12.4910      2.00000
      7     -10.6780      2.00000
      8      -9.5943      2.00000
      9      -5.5677      2.00000
     10      -4.9935      2.00000
     11       1.5551      0.00000
     12       3.3845      0.00000
     13       3.7434      0.00000
     14       4.5586      0.00000

 k-point     5 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.8398      2.00000
      2     -22.6798      2.00000
      3     -16.4012      2.00000
      4     -12.9652      2.00000
      5     -12.4014      2.00000
      6      -9.8444      2.00000
      7      -8.9817      2.00000
      8      -7.6541      2.00000
      9      -5.5259      2.00000
     10      -4.6203      2.00000
     11       0.5978      0.00000
     12       0.7891      0.00000
     13       1.6820      0.00000
     14       1.8310      0.00000

 k-point     6 :       0.1429    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.4478      2.00000
      2     -22.3286      2.00000
      3     -16.2036      2.00000
      4     -12.6322      2.00000
      5     -12.2624      2.00000
      6     -11.4762      2.00000
      7      -9.4759      2.00000
      8      -8.8247      2.00000
      9      -5.3491      2.00000
     10      -4.5408      2.00000
     11       1.0847      0.00000
     12       1.1189      0.00000
     13       2.2151      0.00000
     14       2.3781      0.00000

 k-point     7 :       0.2857    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.2935      2.00000
      2     -21.3685      2.00000
      3     -16.4232      2.00000
      4     -13.6120      2.00000
      5     -13.3164      2.00000
      6     -11.5053      2.00000
      7     -10.8016      2.00000
      8      -9.4105      2.00000
      9      -5.2801      2.00000
     10      -4.7120      2.00000
     11       1.2174      0.00000
     12       2.3993      0.00000
     13       2.7684      0.00000
     14       3.8420      0.00000

 k-point     8 :       0.4286    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.4904      2.00000
      2     -20.7876      2.00000
      3     -17.6636      2.00000
      4     -16.0134      2.00000
      5     -12.9057      2.00000
      6     -11.4716      2.00000
      7     -10.1692      2.00000
      8      -9.5368      2.00000
      9      -5.6931      2.00000
     10      -5.4285      2.00000
     11       1.9026      0.00000
     12       3.5359      0.00000
     13       3.8763      0.00000
     14       4.8446      0.00000

 k-point     9 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.6043      2.00000
      2     -24.6043      2.00000
      3     -14.2241      2.00000
      4     -14.2241      2.00000
      5     -10.6386      2.00000
      6     -10.6386      2.00000
      7      -8.8772      2.00000
      8      -8.8772      2.00000
      9      -5.6199      2.00000
     10      -5.6199      2.00000
     11       1.9002      0.00000
     12       1.9002      0.00000
     13       2.4815      0.00000
     14       2.4815      0.00000

 k-point    10 :       0.1429    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2243      2.00000
      2     -24.2243      2.00000
      3     -14.0890      2.00000
      4     -14.0890      2.00000
      5     -10.9128      2.00000
      6     -10.9128      2.00000
      7      -9.9825      2.00000
      8      -9.9825      2.00000
      9      -5.4775      2.00000
     10      -5.4775      2.00000
     11       2.3137      0.00000
     12       2.3137      0.00000
     13       2.9158      0.00000
     14       2.9158      0.00000

 k-point    11 :       0.2857    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.1222      2.00000
      2     -23.1222      2.00000
      3     -15.0379      2.00000
      4     -15.0379      2.00000
      5     -12.1001      2.00000
      6     -12.1001      2.00000
      7      -9.7657      2.00000
      8      -9.7657      2.00000
      9      -5.4273      2.00000
     10      -5.4273      2.00000
     11       2.3517      0.00000
     12       2.3517      0.00000
     13       3.8744      0.00000
     14       3.8744      0.00000

 k-point    12 :       0.4286    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.5759      2.00000
      2     -21.5759      2.00000
      3     -17.5037      2.00000
      4     -17.5037      2.00000
      5     -11.4776      2.00000
      6     -11.4776      2.00000
      7      -9.4750      2.00000
      8      -9.4750      2.00000
      9      -5.7303      2.00000
     10      -5.7303      2.00000
     11       2.1963      0.00000
     12       2.1963      0.00000
     13       4.1776      0.00000
     14       4.1776      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
 10.338  13.751  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.751  18.290  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.465   0.003   0.000   8.744  -0.005  -0.000
 -0.002  -0.002   0.003  -4.472  -0.000  -0.005   8.760   0.000
  0.000   0.000   0.000  -0.000  -4.473  -0.000   0.000   8.761
  0.018   0.023   8.744  -0.005  -0.000 -19.270   0.010   0.000
  0.005   0.007  -0.005   8.760   0.000   0.010 -19.302  -0.000
 -0.000  -0.000  -0.000   0.000   8.761   0.000  -0.000 -19.304
 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    0.0479: real time    0.0480
    FORLOC:  cpu time    0.0081: real time    0.0082
    FORNL :  cpu time    0.0126: real time    0.0129
    STRESS:  cpu time    0.1313: real time    0.1319
    FORCOR:  cpu time    0.0828: real time    0.0832
    FORHAR:  cpu time    0.0243: real time    0.0244
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0001: real time    0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.41902

 E6    (eV) :    -0.3034
 E8    (eV) :    -0.1156
 % E8        : 27.60
    FORVDW:  cpu time    0.0243: real time    0.0259

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     5.47627     5.47627     5.47627
  Ewald    9237.85013 -9852.15456  9206.33330    -0.00000     0.00000    -0.00000
  Hartree  9233.33695 -9161.15899  9225.33981    -0.00000     0.00000     0.00000
  E(xc)     -79.46340   -80.34701   -79.46360    -0.00000     0.00000     0.00000
  Local  -18690.38997 18758.64963-18656.74018     0.00000    -0.00000     0.00000
  n-local   -35.76354   -43.42664   -36.18731    -0.00000     0.00000     0.22715
  augment     1.21710     2.43118     1.36899     0.00000    -0.00000    -0.00000
  Kinetic   327.26571   369.56507   333.40945     0.00000    -0.00000    -1.56410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42342    -0.06745    -0.42701     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89417    -1.03250    -0.89028     0.00000     0.00000     0.00000
  in kB      -4.40536    -5.08686    -4.38620     0.00000     0.00000     0.00000
  external pressure =       -4.63 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      325.20
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 34.000000000  0.000000000     0.000000000  0.029411765  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 34.000000000  4.019559860     0.420249298  0.029411765  0.248783458


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.304E-08 -.214E+03 -.748E+01   -.666E-07 0.220E+03 0.933E+01   -.896E-17 -.566E+01 -.177E+01   0.615E-15 0.154E-05 0.508E-06
   0.529E-07 0.214E+03 -.748E+01   0.666E-07 -.220E+03 0.933E+01   0.113E-16 0.566E+01 -.177E+01   0.327E-14 -.154E-05 0.508E-06
   0.637E-10 -.172E+03 -.102E+02   -.141E-08 0.177E+03 0.114E+02   -.674E-19 -.526E+01 -.129E+01   0.325E-15 -.162E-05 -.274E-06
   0.222E-07 0.172E+03 -.102E+02   0.141E-08 -.177E+03 0.114E+02   0.868E-19 0.526E+01 -.129E+01   -.663E-17 0.162E-05 -.274E-06
   0.165E-08 -.221E+03 0.131E+02   -.701E-07 0.245E+03 -.208E+02   -.461E-18 -.239E+02 0.769E+01   0.221E-14 -.282E-05 0.564E-06
   0.167E-06 0.221E+03 0.131E+02   0.701E-07 -.245E+03 -.208E+02   0.259E-18 0.239E+02 0.769E+01   -.430E-14 0.282E-05 0.563E-06
 -----------------------------------------------------------------------------------------------
   0.246E-06 0.502E-05 -.927E+01   0.346E-14 0.284E-13 0.000E+00   0.213E-17 0.355E-14 0.927E+01   0.211E-14 -.147E-11 0.159E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.38443      2.34553         0.000000      0.156568      0.072936
      1.18977     33.61557      0.33575         0.000000     -0.156568      0.072936
      0.00000      1.47913      2.60717         0.000000     -0.325757     -0.073477
      1.18977     32.52087      0.59739         0.000000      0.325757     -0.073477
      0.00000      0.28453      0.86320        -0.000000     -0.231595      0.000541
      1.18977     33.71547      2.87298        -0.000000      0.231595      0.000541
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000052


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.34098841 eV

  energy  without entropy=      -41.34098841  energy(sigma->0) =      -41.34098841
  enthalpy is  TOTEN    =       -41.34078543 eV   P V=        0.00020297



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


    POTLOK:  cpu time    0.0774: real time    0.0775


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


     LOOP+:  cpu time   10.1011: real time   10.1543
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    55952. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       5064. kBytes
   fftplans  :       6473. kBytes
   grid      :      11566. kBytes
   one-center:          3. kBytes
   wavefun   :       2846. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       11.053
                            User time (sec):       10.618
                          System time (sec):        0.436
                         Elapsed time (sec):       11.099
  
                   Maximum memory used (kb):      100872.
                   Average memory used (kb):           0.
  
                          Minor page faults:        34375
                          Major page faults:            0
                 Voluntary context switches:         1328
