 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.27  11:10:41
 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  0.016  0.584-   3 1.13   6 1.46   6 1.46   5 1.49
   2  0.500  0.984  0.084-   4 1.13   5 1.46   5 1.46   6 1.49
   3  0.000  0.062  0.649-   1 1.13
   4  0.500  0.938  0.149-   2 1.13
   5  0.000  0.012  0.215-   2 1.46   2 1.46   1 1.49
   6  0.500  0.988  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  =    10.0859831467
  
  Lattice vectors:
  
 A1 = (  -2.3795399666,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0195598602)
 A3 = (   0.0000000000, -24.0000000000,   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   179.999999     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 = 215040
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11726
   dimension x,y,z NGX =    24 NGY =  224 NGZ =   40
   dimension x,y,z NGXF=    48 NGYF=  448 NGZF=   80
   support grid    NGXF=    48 NGYF=  448 NGZF=   80
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.77, 15.52, 16.54 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.54, 31.03, 33.09 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.   5.49 55.35  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.               =      38.26       258.18
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.725756  1.371480  7.166483  0.526722
  Thomas-Fermi vector in A             =   1.816558
 
 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 :      229.55
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 24.000000000  0.000000000     0.000000000  0.041666667  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 24.000000000  4.019559860     0.420249298  0.041666667  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  0.01601783  0.58353001
   0.50000000  0.98398217  0.08353001
   0.00000000  0.06163042  0.64862001
   0.50000000  0.93836958  0.14862001
   0.00000000  0.01185528  0.21475001
   0.50000000  0.98814472  0.71474999
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.38442790  2.34553380
   1.18976998 23.61557210  0.33575387
   0.00000000  1.47913011  2.60716695
   1.18976998 22.52086989  0.59738702
   0.00000000  0.28452668  0.86320051
   1.18976998 23.71547332  2.87298038
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   11879
 k-point  2 :   0.1429 0.0000 0.0000  plane waves:   11855
 k-point  3 :   0.2857 0.0000 0.0000  plane waves:   11777
 k-point  4 :   0.4286 0.0000 0.0000  plane waves:   11765
 k-point  5 :   0.0000 0.0000 0.2500  plane waves:   11837
 k-point  6 :   0.1429 0.0000 0.2500  plane waves:   11822
 k-point  7 :   0.2857 0.0000 0.2500  plane waves:   11797
 k-point  8 :   0.4286 0.0000 0.2500  plane waves:   11707
 k-point  9 :   0.0000 0.0000 0.5000  plane waves:   11842
 k-point 10 :   0.1429 0.0000 0.5000  plane waves:   11846
 k-point 11 :   0.2857 0.0000 0.5000  plane waves:   11786
 k-point 12 :   0.4286 0.0000 0.5000  plane waves:   11738

 maximum and minimum number of plane-waves per node :      1506     1448

 maximum number of plane-waves:     11879
 maximum index in each direction: 
   IXMAX=    5   IYMAX=   55   IZMAX=    9
   IXMIN=   -5   IYMIN=  -55   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    48189. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3556. kBytes
   fftplans  :       4532. kBytes
   grid      :       8096. kBytes
   one-center:          3. kBytes
   wavefun   :       2002. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY =111   NGZ = 19
  (NGX  = 48   NGY  =448   NGZ  = 80)
  gives a total of  23199 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      20.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          806 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.289
 Maximum number of real-space cells 6x 1x 4
 Maximum number of reciprocal cells 1x 9x 2

    FEWALD:  cpu time    0.0014: real time    0.0014


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


    POTLOK:  cpu time    0.0613: real time    0.0641
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1624: real time    0.1653
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.2253: real time    0.2310

 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.2081017E+03  (-0.8986891E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.75804555
  Ewald energy   TEWEN  =      5453.65276751
  -Hartree energ DENC   =     -6104.29359030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22948360
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000002
  eigenvalues    EBANDS =       -66.08304771
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       208.10173953 eV

  energy without entropy =      208.10173955  energy(sigma->0) =      208.10173954


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




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


     EDDAV:  cpu time    0.2250: real time    0.2256
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2251: real time    0.2258

 eigenvalue-minimisations  :   578
 total energy-change (2. order) :-0.2167080E+03  (-0.1963060E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.75804555
  Ewald energy   TEWEN  =      5453.65276751
  -Hartree energ DENC   =     -6104.29359030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22948360
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -282.79106424
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.60627697 eV

  energy without entropy =       -8.60627697  energy(sigma->0) =       -8.60627697


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




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


     EDDAV:  cpu time    0.1816: real time    0.1823
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1818: real time    0.1824

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3354933E+02  (-0.3346948E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.75804555
  Ewald energy   TEWEN  =      5453.65276751
  -Hartree energ DENC   =     -6104.29359030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22948360
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -316.34039795
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.15561068 eV

  energy without entropy =      -42.15561068  energy(sigma->0) =      -42.15561068


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




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


     EDDAV:  cpu time    0.1901: real time    0.1907
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1903: real time    0.1908

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.8206207E+00  (-0.8179460E+00)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.75804555
  Ewald energy   TEWEN  =      5453.65276751
  -Hartree energ DENC   =     -6104.29359030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22948360
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -317.16101867
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.97623140 eV

  energy without entropy =      -42.97623140  energy(sigma->0) =      -42.97623140


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




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


     EDDAV:  cpu time    0.1981: real time    0.1988
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0341: real time    0.0344
    MIXING:  cpu time    0.0033: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.2357: real time    0.2371

 eigenvalue-minimisations  :   490
 total energy-change (2. order) :-0.1973084E-01  (-0.1970350E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7703424 magnetization 

 Broyden mixing:
  rms(total) = 0.10404E+01    rms(broyden)= 0.10404E+01
  rms(prec ) = 0.10810E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.75804555
  Ewald energy   TEWEN  =      5453.65276751
  -Hartree energ DENC   =     -6104.29359030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22948360
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -317.18074951
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.99596224 eV

  energy without entropy =      -42.99596224  energy(sigma->0) =      -42.99596224


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




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


    POTLOK:  cpu time    0.0500: real time    0.0504
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2081: real time    0.2087
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0348: real time    0.0349
    MIXING:  cpu time    0.0032: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.2980: real time    0.2993

 eigenvalue-minimisations  :   468
 total energy-change (2. order) : 0.1643654E+01  (-0.3174983E+00)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7055605 magnetization 

 Broyden mixing:
  rms(total) = 0.55146E+00    rms(broyden)= 0.55145E+00
  rms(prec ) = 0.56827E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6444
  1.6444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.75804555
  Ewald energy   TEWEN  =      5453.65276751
  -Hartree energ DENC   =     -6129.77890305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.52969475
  PAW double counting   =       989.09432162     -993.01418396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -290.97066670
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.35230800 eV

  energy without entropy =      -41.35230800  energy(sigma->0) =      -41.35230800


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




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


    POTLOK:  cpu time    0.0508: real time    0.0511
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1954: real time    0.1959
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0328: real time    0.0328
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.2833: real time    0.2841

 eigenvalue-minimisations  :   468
 total energy-change (2. order) : 0.3918546E+00  (-0.7279344E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6902239 magnetization 

 Broyden mixing:
  rms(total) = 0.21291E+00    rms(broyden)= 0.21291E+00
  rms(prec ) = 0.21787E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7723
  1.1815  2.3632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.75804555
  Ewald energy   TEWEN  =      5453.65276751
  -Hartree energ DENC   =     -6148.97858457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.49092692
  PAW double counting   =      1436.13821498    -1440.32272884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.07571119
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.96045336 eV

  energy without entropy =      -40.96045336  energy(sigma->0) =      -40.96045336


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




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


    POTLOK:  cpu time    0.0502: real time    0.0505
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1933: real time    0.1938
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0329: real time    0.0330
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.2808: real time    0.2817

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.3363209E-01  (-0.9937690E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6894765 magnetization 

 Broyden mixing:
  rms(total) = 0.55593E-01    rms(broyden)= 0.55593E-01
  rms(prec ) = 0.59013E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7449
  1.1208  2.3422  1.7717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.75804555
  Ewald energy   TEWEN  =      5453.65276751
  -Hartree energ DENC   =     -6157.72736648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85992018
  PAW double counting   =      1710.85656711    -1715.13111819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.57225323
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92682127 eV

  energy without entropy =      -40.92682127  energy(sigma->0) =      -40.92682127


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




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


    POTLOK:  cpu time    0.0505: real time    0.0509
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2021: real time    0.2028
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0328: real time    0.0328
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.2897: real time    0.2908

 eigenvalue-minimisations  :   496
 total energy-change (2. order) : 0.4476921E-02  (-0.1313990E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6890619 magnetization 

 Broyden mixing:
  rms(total) = 0.12229E-01    rms(broyden)= 0.12229E-01
  rms(prec ) = 0.17853E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6393
  2.4655  1.0793  1.0793  1.9328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.75804555
  Ewald energy   TEWEN  =      5453.65276751
  -Hartree energ DENC   =     -6160.06255034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85766934
  PAW double counting   =      1742.38795521    -1746.64749044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -261.24535746
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92234435 eV

  energy without entropy =      -40.92234435  energy(sigma->0) =      -40.92234435


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




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


    POTLOK:  cpu time    0.0503: real time    0.0508
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.1886: real time    0.1891
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0329: real time    0.0330
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.2769: real time    0.2778

 eigenvalue-minimisations  :   462
 total energy-change (2. order) : 0.1335956E-02  (-0.1015777E-03)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6889016 magnetization 

 Broyden mixing:
  rms(total) = 0.70885E-02    rms(broyden)= 0.70885E-02
  rms(prec ) = 0.12564E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6833
  2.3359  2.3359  1.0242  1.2712  1.4495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.75804555
  Ewald energy   TEWEN  =      5453.65276751
  -Hartree energ DENC   =     -6162.01935499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.87599138
  PAW double counting   =      1753.07572840    -1757.33378506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -259.30701747
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92100839 eV

  energy without entropy =      -40.92100839  energy(sigma->0) =      -40.92100839


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




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


    POTLOK:  cpu time    0.0511: real time    0.0514
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.1929: real time    0.1933
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0327: real time    0.0328
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.2814: real time    0.2823

 eigenvalue-minimisations  :   470
 total energy-change (2. order) : 0.7728631E-03  (-0.1822650E-03)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6889711 magnetization 

 Broyden mixing:
  rms(total) = 0.53300E-02    rms(broyden)= 0.53300E-02
  rms(prec ) = 0.82659E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7342
  2.9678  2.5854  1.6848  1.0256  1.0706  1.0706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.75804555
  Ewald energy   TEWEN  =      5453.65276751
  -Hartree energ DENC   =     -6165.24623771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.88988816
  PAW double counting   =      1747.27005468    -1751.52488725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -256.09648274
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92023553 eV

  energy without entropy =      -40.92023553  energy(sigma->0) =      -40.92023553


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




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


    POTLOK:  cpu time    0.0519: real time    0.0523
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1985: real time    0.1990
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0327: real time    0.0328
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.2876: real time    0.2887

 eigenvalue-minimisations  :   486
 total energy-change (2. order) : 0.5635962E-04  (-0.6994616E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882622 magnetization 

 Broyden mixing:
  rms(total) = 0.28533E-02    rms(broyden)= 0.28533E-02
  rms(prec ) = 0.47177E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9529
  3.9874  2.6195  2.0972  1.8265  0.9373  1.1011  1.1011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.75804555
  Ewald energy   TEWEN  =      5453.65276751
  -Hartree energ DENC   =     -6167.47241504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90672277
  PAW double counting   =      1749.51640897    -1753.77080304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -253.88752217
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92017917 eV

  energy without entropy =      -40.92017917  energy(sigma->0) =      -40.92017917


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




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


    POTLOK:  cpu time    0.0520: real time    0.0523
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.1918: real time    0.1924
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0347: real time    0.0348
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.2837: real time    0.2847

 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.5710032E-03  (-0.1838478E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882672 magnetization 

 Broyden mixing:
  rms(total) = 0.17875E-02    rms(broyden)= 0.17875E-02
  rms(prec ) = 0.25989E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0913
  5.4365  2.4885  2.4885  1.5418  1.5418  0.9390  1.1471  1.1471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.75804555
  Ewald energy   TEWEN  =      5453.65276751
  -Hartree energ DENC   =     -6169.12279230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90856284
  PAW double counting   =      1747.27487246    -1751.52801856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -252.24080396
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92075017 eV

  energy without entropy =      -40.92075017  energy(sigma->0) =      -40.92075017


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




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


    POTLOK:  cpu time    0.0523: real time    0.0528
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1850: real time    0.1855
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0330: real time    0.0331
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.2751: real time    0.2760

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.3253504E-03  (-0.1159217E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882499 magnetization 

 Broyden mixing:
  rms(total) = 0.82958E-03    rms(broyden)= 0.82957E-03
  rms(prec ) = 0.13080E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2746
  7.0561  2.9945  2.3914  2.1850  1.5642  0.9500  1.1059  1.1123  1.1123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.75804555
  Ewald energy   TEWEN  =      5453.65276751
  -Hartree energ DENC   =     -6170.01838320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.91102190
  PAW double counting   =      1747.09264888    -1751.34668447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -251.34710798
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92107552 eV

  energy without entropy =      -40.92107552  energy(sigma->0) =      -40.92107552


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




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


    POTLOK:  cpu time    0.0514: real time    0.0518
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.1785: real time    0.1789
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0328: real time    0.0328
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.2675: real time    0.2684

 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.4132297E-03  (-0.3455284E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882639 magnetization 

 Broyden mixing:
  rms(total) = 0.60769E-03    rms(broyden)= 0.60769E-03
  rms(prec ) = 0.80509E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3612
  7.2588  3.8784  2.5309  2.0329  2.0329  1.6327  1.1401  1.1401  0.9459  1.0198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.75804555
  Ewald energy   TEWEN  =      5453.65276751
  -Hartree energ DENC   =     -6170.25298115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90873231
  PAW double counting   =      1747.04148468    -1751.29547285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -251.11068108
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92148875 eV

  energy without entropy =      -40.92148875  energy(sigma->0) =      -40.92148875


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




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


    POTLOK:  cpu time    0.0516: real time    0.0520
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1675: real time    0.1680
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0328: real time    0.0329
    MIXING:  cpu time    0.0035: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.2568: real time    0.2580

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.3195420E-03  (-0.4787067E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882416 magnetization 

 Broyden mixing:
  rms(total) = 0.31377E-03    rms(broyden)= 0.31377E-03
  rms(prec ) = 0.37496E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4690
  8.2773  4.6390  2.6703  2.6703  1.9791  1.1373  1.1373  0.9346  1.0079  1.3527
  1.3527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.75804555
  Ewald energy   TEWEN  =      5453.65276751
  -Hartree energ DENC   =     -6170.30309907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90846778
  PAW double counting   =      1747.50534587    -1751.75909965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -251.06085257
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92180829 eV

  energy without entropy =      -40.92180829  energy(sigma->0) =      -40.92180829


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




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


    POTLOK:  cpu time    0.0513: real time    0.0516
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1715: real time    0.1719
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0328: real time    0.0328
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.2604: real time    0.2612

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.7565203E-04  (-0.6928585E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882286 magnetization 

 Broyden mixing:
  rms(total) = 0.18563E-03    rms(broyden)= 0.18563E-03
  rms(prec ) = 0.21144E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4801
  8.5417  5.2908  2.8276  2.5044  1.8983  1.8983  1.3594  1.1524  1.1524  1.1731
  0.9413  1.0212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.75804555
  Ewald energy   TEWEN  =      5453.65276751
  -Hartree energ DENC   =     -6170.35749437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90873670
  PAW double counting   =      1747.27935324    -1751.53306010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -251.00684875
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92188395 eV

  energy without entropy =      -40.92188395  energy(sigma->0) =      -40.92188395


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




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


    POTLOK:  cpu time    0.0517: real time    0.0521
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1894: real time    0.1901
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0328: real time    0.0329
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.2785: real time    0.2796

 eigenvalue-minimisations  :   454
 total energy-change (2. order) :-0.2873906E-04  (-0.1871654E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882419 magnetization 

 Broyden mixing:
  rms(total) = 0.57779E-04    rms(broyden)= 0.57778E-04
  rms(prec ) = 0.75107E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5000
  8.7510  5.8392  3.0006  2.5425  2.5425  1.9364  1.4357  1.1573  1.1573  1.1195
  1.1195  0.9423  0.9568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.75804555
  Ewald energy   TEWEN  =      5453.65276751
  -Hartree energ DENC   =     -6170.35766104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90852838
  PAW double counting   =      1747.31181505    -1751.56558537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -251.00643904
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92191269 eV

  energy without entropy =      -40.92191269  energy(sigma->0) =      -40.92191269


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




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


    POTLOK:  cpu time    0.0519: real time    0.0523
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1697: real time    0.1707
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0328: real time    0.0329
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.2591: real time    0.2606

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.1600615E-04  (-0.1076005E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882403 magnetization 

 Broyden mixing:
  rms(total) = 0.38556E-04    rms(broyden)= 0.38556E-04
  rms(prec ) = 0.43591E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5196
  8.8994  6.1786  3.4757  2.6734  2.5731  1.8046  1.8046  1.4492  1.1725  1.1725
  0.9420  1.0115  1.0589  1.0589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.75804555
  Ewald energy   TEWEN  =      5453.65276751
  -Hartree energ DENC   =     -6170.35908561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90852307
  PAW double counting   =      1747.26489909    -1751.51870861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -251.00498597
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92192869 eV

  energy without entropy =      -40.92192869  energy(sigma->0) =      -40.92192869


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




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


    POTLOK:  cpu time    0.0516: real time    0.0520
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1589: real time    0.1594
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0328: real time    0.0329
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.2482: real time    0.2491

 eigenvalue-minimisations  :   356
 total energy-change (2. order) :-0.5248269E-05  (-0.3067594E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882395 magnetization 

 Broyden mixing:
  rms(total) = 0.15696E-04    rms(broyden)= 0.15696E-04
  rms(prec ) = 0.17353E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5217
  9.0209  6.3133  3.9874  2.8056  2.4152  2.4152  1.9085  1.4166  1.1744  1.1744
  1.1158  1.1158  0.9448  1.0091  1.0091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.75804555
  Ewald energy   TEWEN  =      5453.65276751
  -Hartree energ DENC   =     -6170.35847764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90851088
  PAW double counting   =      1747.25836303    -1751.51215448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -251.00560506
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92193394 eV

  energy without entropy =      -40.92193394  energy(sigma->0) =      -40.92193394


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




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


    POTLOK:  cpu time    0.0517: real time    0.0521
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.1506: real time    0.1512
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0328: real time    0.0329
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.2405: real time    0.2416

 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.1210985E-05  (-0.4389394E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882388 magnetization 

 Broyden mixing:
  rms(total) = 0.58471E-05    rms(broyden)= 0.58470E-05
  rms(prec ) = 0.63731E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5150
  9.0489  6.3807  4.2515  2.8428  2.3831  2.3831  2.0237  2.0237  1.4111  1.1368
  1.1368  1.1504  1.1504  0.9445  0.9528  1.0195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.75804555
  Ewald energy   TEWEN  =      5453.65276751
  -Hartree energ DENC   =     -6170.35920754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850192
  PAW double counting   =      1747.26392851    -1751.51770853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -251.00487884
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92193515 eV

  energy without entropy =      -40.92193515  energy(sigma->0) =      -40.92193515


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




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


    POTLOK:  cpu time    0.0520: real time    0.0524
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1606: real time    0.1611
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0329: real time    0.0329
    MIXING:  cpu time    0.0034: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.2506: real time    0.2516

 eigenvalue-minimisations  :   342
 total energy-change (2. order) :-0.2577071E-06  (-0.6685899E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882391 magnetization 

 Broyden mixing:
  rms(total) = 0.22040E-05    rms(broyden)= 0.22038E-05
  rms(prec ) = 0.24284E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4640
  9.0480  6.4021  4.3701  2.9343  2.5324  2.4243  2.3226  1.8416  1.4233  1.2374
  1.2374  1.1277  1.1277  0.9965  0.9356  0.9636  0.9636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.75804555
  Ewald energy   TEWEN  =      5453.65276751
  -Hartree energ DENC   =     -6170.35921587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850143
  PAW double counting   =      1747.26694276    -1751.52072645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -251.00486661
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92193541 eV

  energy without entropy =      -40.92193541  energy(sigma->0) =      -40.92193541


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




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


    POTLOK:  cpu time    0.0522: real time    0.0526
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.1469: real time    0.1474
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0328: real time    0.0329
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.2373: real time    0.2383

 eigenvalue-minimisations  :   324
 total energy-change (2. order) :-0.6489290E-07  (-0.1494590E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882389 magnetization 

 Broyden mixing:
  rms(total) = 0.10124E-05    rms(broyden)= 0.10124E-05
  rms(prec ) = 0.11250E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4309
  9.0479  6.4156  4.4068  3.0118  2.7904  2.4237  1.9942  1.8956  1.8956  1.4631
  1.1492  1.1492  1.1472  1.1472  0.9762  0.9762  0.9328  0.9328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.75804555
  Ewald energy   TEWEN  =      5453.65276751
  -Hartree energ DENC   =     -6170.35940067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850739
  PAW double counting   =      1747.26702802    -1751.52081216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -251.00468738
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92193547 eV

  energy without entropy =      -40.92193547  energy(sigma->0) =      -40.92193547


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




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


    POTLOK:  cpu time    0.0525: real time    0.0529
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.1616: real time    0.1621
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0328: real time    0.0329
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.2523: real time    0.2533

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.1464127E-07  (-0.2874967E-10)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882389 magnetization 

 Broyden mixing:
  rms(total) = 0.14805E-05    rms(broyden)= 0.14805E-05
  rms(prec ) = 0.15550E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4177
  9.0474  6.4198  4.4603  3.2321  2.7891  2.4622  2.4622  2.2180  1.8598  1.4183
  1.2168  1.2168  1.1264  1.1264  1.1060  0.9419  0.9419  0.9276  0.9630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.75804555
  Ewald energy   TEWEN  =      5453.65276751
  -Hartree energ DENC   =     -6170.35934032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850731
  PAW double counting   =      1747.26765659    -1751.52144015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -251.00474825
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92193549 eV

  energy without entropy =      -40.92193549  energy(sigma->0) =      -40.92193549


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




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


    POTLOK:  cpu time    0.0528: real time    0.0532
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1508: real time    0.1512
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2054: real time    0.2062

 eigenvalue-minimisations  :   324
 total energy-change (2. order) :-0.4259164E-08  (-0.1589668E-10)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882389 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.75804555
  Ewald energy   TEWEN  =      5453.65276751
  -Hartree energ DENC   =     -6170.35929228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850628
  PAW double counting   =      1747.26671381    -1751.52049801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -251.00479463
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92193549 eV

  energy without entropy =      -40.92193549  energy(sigma->0) =      -40.92193549


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




 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 -59.9567       2 -59.9567       3 -40.6286       4 -40.6286       5 -72.7359
       6 -72.7359
 
 
 
 E-fermi :  -3.5035     XC(G=0):  -2.2657     alpha+bet : -1.8708


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8133      2.00000
      2     -20.6086      2.00000
      3     -17.7660      2.00000
      4     -13.3228      2.00000
      5     -10.9551      2.00000
      6      -9.7500      2.00000
      7      -8.6112      2.00000
      8      -6.5703      2.00000
      9      -4.5343      2.00000
     10      -3.6313      2.00000
     11       0.6255      0.00000
     12       0.8115      0.00000
     13       1.6566      0.00000
     14       2.0039      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4179      2.00000
      2     -20.3048      2.00000
      3     -17.4725      2.00000
      4     -12.9308      2.00000
      5     -11.4714      2.00000
      6     -10.7546      2.00000
      7      -8.8672      2.00000
      8      -8.0658      2.00000
      9      -4.5548      2.00000
     10      -3.5523      2.00000
     11       1.0927      0.00000
     12       1.1665      0.00000
     13       2.1743      0.00000
     14       2.2989      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2498      2.00000
      2     -19.6144      2.00000
      3     -16.8814      2.00000
      4     -14.0487      2.00000
      5     -11.7933      2.00000
      6     -11.5000      2.00000
      7     -10.2950      2.00000
      8      -9.2641      2.00000
      9      -4.7647      2.00000
     10      -3.7505      2.00000
     11       1.3766      0.00000
     12       2.3282      0.00000
     13       2.4045      0.00000
     14       3.7575      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.3935      2.00000
      2     -20.2382      2.00000
      3     -16.3021      2.00000
      4     -14.2111      2.00000
      5     -13.8478      2.00000
      6     -12.0442      2.00000
      7     -10.2312      2.00000
      8      -9.1475      2.00000
      9      -5.1209      2.00000
     10      -4.5466      2.00000
     11       2.0019      0.00000
     12       3.8313      0.00000
     13       4.1902      0.00000
     14       5.0055      0.00000

 k-point     5 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.3930      2.00000
      2     -22.2330      2.00000
      3     -15.9544      2.00000
      4     -12.5184      2.00000
      5     -11.9546      2.00000
      6      -9.3976      2.00000
      7      -8.5349      2.00000
      8      -7.2072      2.00000
      9      -5.0791      2.00000
     10      -4.1735      2.00000
     11       1.0448      0.00000
     12       1.2354      0.00000
     13       2.2048      0.00000
     14       2.4539      0.00000

 k-point     6 :       0.1429    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.0010      2.00000
      2     -21.8818      2.00000
      3     -15.7568      2.00000
      4     -12.1854      2.00000
      5     -11.8156      2.00000
      6     -11.0294      2.00000
      7      -9.0291      2.00000
      8      -8.3779      2.00000
      9      -4.9022      2.00000
     10      -4.0940      2.00000
     11       1.5317      0.00000
     12       1.5655      0.00000
     13       2.7130      0.00000
     14       3.0979      0.00000

 k-point     7 :       0.2857    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.8466      2.00000
      2     -20.9217      2.00000
      3     -15.9764      2.00000
      4     -13.1652      2.00000
      5     -12.8696      2.00000
      6     -11.0585      2.00000
      7     -10.3548      2.00000
      8      -8.9637      2.00000
      9      -4.8333      2.00000
     10      -4.2652      2.00000
     11       1.6642      0.00000
     12       2.8462      0.00000
     13       3.2151      0.00000
     14       4.3449      0.00000

 k-point     8 :       0.4286    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0436      2.00000
      2     -20.3408      2.00000
      3     -17.2168      2.00000
      4     -15.5666      2.00000
      5     -12.4589      2.00000
      6     -11.0248      2.00000
      7      -9.7224      2.00000
      8      -9.0900      2.00000
      9      -5.2463      2.00000
     10      -4.9817      2.00000
     11       2.3494      0.00000
     12       3.9827      0.00000
     13       4.3231      0.00000
     14       5.2914      0.00000

 k-point     9 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.1575      2.00000
      2     -24.1575      2.00000
      3     -13.7773      2.00000
      4     -13.7773      2.00000
      5     -10.1918      2.00000
      6     -10.1918      2.00000
      7      -8.4304      2.00000
      8      -8.4304      2.00000
      9      -5.1731      2.00000
     10      -5.1731      2.00000
     11       2.3470      0.00000
     12       2.3470      0.00000
     13       2.9281      0.00000
     14       2.9281      0.00000

 k-point    10 :       0.1429    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.7775      2.00000
      2     -23.7775      2.00000
      3     -13.6422      2.00000
      4     -13.6422      2.00000
      5     -10.4660      2.00000
      6     -10.4660      2.00000
      7      -9.5357      2.00000
      8      -9.5357      2.00000
      9      -5.0307      2.00000
     10      -5.0307      2.00000
     11       2.7605      0.00000
     12       2.7605      0.00000
     13       3.3625      0.00000
     14       3.3625      0.00000

 k-point    11 :       0.2857    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.6753      2.00000
      2     -22.6753      2.00000
      3     -14.5911      2.00000
      4     -14.5911      2.00000
      5     -11.6533      2.00000
      6     -11.6533      2.00000
      7      -9.3189      2.00000
      8      -9.3189      2.00000
      9      -4.9804      2.00000
     10      -4.9804      2.00000
     11       2.7985      0.00000
     12       2.7985      0.00000
     13       4.3212      0.00000
     14       4.3212      0.00000

 k-point    12 :       0.4286    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.1291      2.00000
      2     -21.1291      2.00000
      3     -17.0569      2.00000
      4     -17.0569      2.00000
      5     -11.0308      2.00000
      6     -11.0308      2.00000
      7      -9.0282      2.00000
      8      -9.0282      2.00000
      9      -5.2835      2.00000
     10      -5.2835      2.00000
     11       2.6431      0.00000
     12       2.6431      0.00000
     13       4.6244      0.00000
     14       4.6244      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
 10.311  13.714  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.714  18.240  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.441   0.003   0.000   8.697  -0.005  -0.000
 -0.002  -0.002   0.003  -4.449  -0.000  -0.005   8.713   0.000
  0.000   0.000   0.000  -0.000  -4.450  -0.000   0.000   8.715
  0.018   0.023   8.697  -0.005  -0.000 -19.177   0.010   0.000
  0.005   0.007  -0.005   8.713   0.000   0.010 -19.210  -0.000
 -0.000  -0.000  -0.000   0.000   8.715   0.000  -0.000 -19.212
 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    0.0353: real time    0.0354
    FORLOC:  cpu time    0.0068: real time    0.0068
    FORNL :  cpu time    0.0109: real time    0.0110
    STRESS:  cpu time    0.0948: real time    0.0952
    FORCOR:  cpu time    0.0586: real time    0.0588
    FORHAR:  cpu time    0.0170: real time    0.0171
    MIXING:  cpu time    0.0066: real time    0.0066
    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)   -0.41912

 E6    (eV) :    -0.3035
 E8    (eV) :    -0.1156
 % E8        : 27.59
    FORVDW:  cpu time    0.0276: real time    0.0295

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     7.75805     7.75805     7.75805
  Ewald    6099.47364 -6713.77801  6067.95670    -0.00000     0.00000     0.00000
  Hartree  6106.17834 -6034.00039  6098.18119    -0.00000     0.00000     0.00000
  E(xc)     -79.46339   -80.34701   -79.46360    -0.00000     0.00000     0.00000
  Local  -12427.13684 12490.83258-12393.48685     0.00000    -0.00000     0.00000
  n-local   -35.76354   -43.42690   -36.18746    -0.00000     0.00000     0.22710
  augment     1.21708     2.43125     1.36898     0.00000    -0.00000    -0.00000
  Kinetic   327.26583   369.56519   333.40957     0.00000    -0.00000    -1.56410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42351    -0.06783    -0.42710     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89436    -1.03307    -0.89052     0.00000     0.00000     0.00000
  in kB      -6.24224    -7.21036    -6.21542     0.00000     0.00000     0.00000
  external pressure =       -6.56 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      229.55
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 24.000000000  0.000000000     0.000000000  0.041666667  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 24.000000000  4.019559860     0.420249298  0.041666667  0.248783458


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.304E-08 -.207E+03 -.748E+01   -.666E-07 0.213E+03 0.933E+01   -.822E-17 -.566E+01 -.177E+01   -.130E-14 -.140E-05 -.101E-05
   0.529E-07 0.207E+03 -.748E+01   0.666E-07 -.213E+03 0.933E+01   0.112E-16 0.566E+01 -.177E+01   -.135E-14 0.140E-05 -.101E-05
   0.637E-10 -.165E+03 -.102E+02   -.141E-08 0.170E+03 0.114E+02   0.255E-19 -.526E+01 -.129E+01   0.427E-15 0.794E-06 0.710E-07
   0.222E-07 0.165E+03 -.102E+02   0.141E-08 -.170E+03 0.114E+02   0.523E-19 0.526E+01 -.129E+01   -.513E-17 -.794E-06 0.710E-07
   0.165E-08 -.215E+03 0.131E+02   -.701E-07 0.239E+03 -.208E+02   0.157E-17 -.239E+02 0.769E+01   -.315E-14 0.512E-05 -.282E-06
   0.167E-06 0.215E+03 0.131E+02   0.701E-07 -.239E+03 -.208E+02   0.110E-17 0.239E+02 0.769E+01   0.128E-13 -.512E-05 -.282E-06
 -----------------------------------------------------------------------------------------------
   0.246E-06 0.502E-05 -.927E+01   -.545E-14 0.284E-13 0.000E+00   0.573E-17 0.000E+00 0.927E+01   0.745E-14 0.612E-13 -.243E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.38443      2.34553         0.000000      0.156636      0.072954
      1.18977     23.61557      0.33575         0.000000     -0.156636      0.072954
      0.00000      1.47913      2.60717        -0.000000     -0.325751     -0.073479
      1.18977     22.52087      0.59739        -0.000000      0.325751     -0.073479
      0.00000      0.28453      0.86320        -0.000000     -0.231628      0.000526
      1.18977     23.71547      2.87298        -0.000000      0.231628      0.000526
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000081


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.34105132 eV

  energy  without entropy=      -41.34105132  energy(sigma->0) =      -41.34105132
  enthalpy is  TOTEN    =       -41.34090805 eV   P V=        0.00014328



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


    POTLOK:  cpu time    0.0564: real time    0.0566


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


     LOOP+:  cpu time    6.6912: real time    6.7305
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    48189. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3556. kBytes
   fftplans  :       4532. kBytes
   grid      :       8096. kBytes
   one-center:          3. kBytes
   wavefun   :       2002. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        7.502
                            User time (sec):        7.247
                          System time (sec):        0.255
                         Elapsed time (sec):        7.574
  
                   Maximum memory used (kb):       86788.
                   Average memory used (kb):           0.
  
                          Minor page faults:        27479
                          Major page faults:            0
                 Voluntary context switches:         7297
