 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.27  11:10:12
 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  0.017  0.584-   3 1.13   6 1.46   6 1.46   5 1.49
   2  0.500  0.983  0.084-   4 1.13   5 1.46   5 1.46   6 1.49
   3  0.000  0.067  0.649-   1 1.13
   4  0.500  0.933  0.149-   2 1.13
   5  0.000  0.013  0.215-   2 1.46   2 1.46   1 1.49
   6  0.500  0.987  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  =     9.2454845511
  
  Lattice vectors:
  
 A1 = (  -2.3795399666,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0195598602)
 A3 = (   0.0000000000, -22.0000000000,   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 = 201600
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11988
   dimension x,y,z NGX =    24 NGY =  210 NGZ =   40
   dimension x,y,z NGXF=    48 NGYF=  420 NGZF=   80
   support grid    NGXF=    48 NGYF=  420 NGZF=   80
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.77, 15.87, 16.54 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.54, 31.74, 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 50.74  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.               =      35.07       236.67
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.747114  1.411840  7.594487  0.558179
  Thomas-Fermi vector in A             =   1.843093
 
 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 :      210.42
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 22.000000000  0.000000000     0.000000000  0.045454545  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 22.000000000  4.019559860     0.420249298  0.045454545  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  0.01747400  0.58353001
   0.50000000  0.98252600  0.08353001
   0.00000000  0.06723319  0.64862001
   0.50000000  0.93276681  0.14862001
   0.00000000  0.01293303  0.21475001
   0.50000000  0.98706697  0.71474999
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.38442790  2.34553380
   1.18976998 21.61557210  0.33575387
   0.00000000  1.47913011  2.60716695
   1.18976998 20.52086989  0.59738702
   0.00000000  0.28452668  0.86320051
   1.18976998 21.71547332  2.87298038
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   10837
 k-point  2 :   0.1429 0.0000 0.0000  plane waves:   10861
 k-point  3 :   0.2857 0.0000 0.0000  plane waves:   10819
 k-point  4 :   0.4286 0.0000 0.0000  plane waves:   10793
 k-point  5 :   0.0000 0.0000 0.2500  plane waves:   10847
 k-point  6 :   0.1429 0.0000 0.2500  plane waves:   10836
 k-point  7 :   0.2857 0.0000 0.2500  plane waves:   10815
 k-point  8 :   0.4286 0.0000 0.2500  plane waves:   10751
 k-point  9 :   0.0000 0.0000 0.5000  plane waves:   10870
 k-point 10 :   0.1429 0.0000 0.5000  plane waves:   10854
 k-point 11 :   0.2857 0.0000 0.5000  plane waves:   10826
 k-point 12 :   0.4286 0.0000 0.5000  plane waves:   10738

 maximum and minimum number of plane-waves per node :      1376     1335

 maximum number of plane-waves:     10870
 maximum index in each direction: 
   IXMAX=    5   IYMAX=   50   IZMAX=    9
   IXMIN=   -5   IYMIN=  -50   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    46954. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3273. kBytes
   fftplans  :       4242. kBytes
   grid      :       7593. kBytes
   one-center:          3. kBytes
   wavefun   :       1843. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY =101   NGZ = 19
  (NGX  = 48   NGY  =420   NGZ  = 80)
  gives a total of  21109 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          818 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.298
 Maximum number of real-space cells 6x 1x 4
 Maximum number of reciprocal cells 1x 9x 2

    FEWALD:  cpu time    0.0015: real time    0.0015


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


    POTLOK:  cpu time    0.0556: real time    0.0604
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.1490: real time    0.1526
       DOS:  cpu time    0.0003: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.2069: real time    0.2153

 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.2036623E+03  (-0.9213125E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.46332242
  Ewald energy   TEWEN  =      4827.58795887
  -Hartree energ DENC   =     -5482.39093221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945541
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -67.06557052
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       203.66231488 eV

  energy without entropy =      203.66231488  energy(sigma->0) =      203.66231488


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




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


     EDDAV:  cpu time    0.2150: real time    0.2168
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2151: real time    0.2169

 eigenvalue-minimisations  :   578
 total energy-change (2. order) :-0.2162360E+03  (-0.2000367E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.46332242
  Ewald energy   TEWEN  =      4827.58795887
  -Hartree energ DENC   =     -5482.39093221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945541
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -283.30155151
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.57366611 eV

  energy without entropy =      -12.57366611  energy(sigma->0) =      -12.57366611


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




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


     EDDAV:  cpu time    0.1572: real time    0.1585
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1574: real time    0.1587

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2966435E+02  (-0.2959997E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.46332242
  Ewald energy   TEWEN  =      4827.58795887
  -Hartree energ DENC   =     -5482.39093221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945541
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -312.96589920
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.23801380 eV

  energy without entropy =      -42.23801380  energy(sigma->0) =      -42.23801380


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




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


     EDDAV:  cpu time    0.1725: real time    0.1742
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1727: real time    0.1743

 eigenvalue-minimisations  :   462
 total energy-change (2. order) :-0.7404155E+00  (-0.7376449E+00)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.46332242
  Ewald energy   TEWEN  =      4827.58795887
  -Hartree energ DENC   =     -5482.39093221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945541
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -313.70631467
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.97842927 eV

  energy without entropy =      -42.97842927  energy(sigma->0) =      -42.97842927


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




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


     EDDAV:  cpu time    0.1732: real time    0.1750
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0337: real time    0.0343
    MIXING:  cpu time    0.0031: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.2102: real time    0.2130

 eigenvalue-minimisations  :   470
 total energy-change (2. order) :-0.1749107E-01  (-0.1747386E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7702668 magnetization 

 Broyden mixing:
  rms(total) = 0.10408E+01    rms(broyden)= 0.10407E+01
  rms(prec ) = 0.10888E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.46332242
  Ewald energy   TEWEN  =      4827.58795887
  -Hartree energ DENC   =     -5482.39093221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945541
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -313.72380574
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.99592035 eV

  energy without entropy =      -42.99592035  energy(sigma->0) =      -42.99592035


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




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


    POTLOK:  cpu time    0.0482: real time    0.0486
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1803: real time    0.1843
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0314: real time    0.0315
    MIXING:  cpu time    0.0059: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    0.2672: real time    0.2718

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.1642600E+01  (-0.3152515E+00)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7056959 magnetization 

 Broyden mixing:
  rms(total) = 0.55130E+00    rms(broyden)= 0.55130E+00
  rms(prec ) = 0.57130E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6482
  1.6482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.46332242
  Ewald energy   TEWEN  =      4827.58795887
  -Hartree energ DENC   =     -5507.61090148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.52812238
  PAW double counting   =       989.43278874     -993.35260194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.77862544
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.35332016 eV

  energy without entropy =      -41.35332016  energy(sigma->0) =      -41.35332016


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




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


    POTLOK:  cpu time    0.0511: real time    0.0516
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1744: real time    0.1758
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0309: real time    0.0310
    MIXING:  cpu time    0.0027: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.2619: real time    0.2639

 eigenvalue-minimisations  :   468
 total energy-change (2. order) : 0.3923404E+00  (-0.7297989E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6901998 magnetization 

 Broyden mixing:
  rms(total) = 0.21260E+00    rms(broyden)= 0.21260E+00
  rms(prec ) = 0.21857E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7745
  1.1847  2.3642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.46332242
  Ewald energy   TEWEN  =      4827.58795887
  -Hartree energ DENC   =     -5526.61780499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.49090010
  PAW double counting   =      1436.91560125    -1441.10064150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.07693222
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.96097979 eV

  energy without entropy =      -40.96097979  energy(sigma->0) =      -40.96097979


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




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


    POTLOK:  cpu time    0.0481: real time    0.0485
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1765: real time    0.1778
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0305: real time    0.0306
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.2592: real time    0.2612

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.3425300E-01  (-0.9854874E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6895626 magnetization 

 Broyden mixing:
  rms(total) = 0.55394E-01    rms(broyden)= 0.55394E-01
  rms(prec ) = 0.59630E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7432
  1.1247  2.3424  1.7626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.46332242
  Ewald energy   TEWEN  =      4827.58795887
  -Hartree energ DENC   =     -5535.21239169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85801771
  PAW double counting   =      1711.09453893    -1715.36912388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.72566543
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92672679 eV

  energy without entropy =      -40.92672679  energy(sigma->0) =      -40.92672679


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




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


    POTLOK:  cpu time    0.0485: real time    0.0488
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1842: real time    0.1849
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0304: real time    0.0305
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.2670: real time    0.2682

 eigenvalue-minimisations  :   490
 total energy-change (2. order) : 0.4640806E-02  (-0.1301361E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6891102 magnetization 

 Broyden mixing:
  rms(total) = 0.12504E-01    rms(broyden)= 0.12504E-01
  rms(prec ) = 0.19379E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6418
  2.4666  1.0822  1.0822  1.9362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.46332242
  Ewald energy   TEWEN  =      4827.58795887
  -Hartree energ DENC   =     -5537.52201862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85693524
  PAW double counting   =      1742.56787517    -1746.82774597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.42502939
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92208599 eV

  energy without entropy =      -40.92208599  energy(sigma->0) =      -40.92208599


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




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


    POTLOK:  cpu time    0.0482: real time    0.0486
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1769: real time    0.1776
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0304: real time    0.0306
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.2595: real time    0.2608

 eigenvalue-minimisations  :   474
 total energy-change (2. order) : 0.1457807E-02  (-0.1039150E-03)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6889365 magnetization 

 Broyden mixing:
  rms(total) = 0.73450E-02    rms(broyden)= 0.73450E-02
  rms(prec ) = 0.13947E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6838
  2.3371  2.3371  1.0227  1.2825  1.4395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.46332242
  Ewald energy   TEWEN  =      4827.58795887
  -Hartree energ DENC   =     -5539.48996820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.87559503
  PAW double counting   =      1753.58157544    -1757.83984696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -256.47588105
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92062818 eV

  energy without entropy =      -40.92062818  energy(sigma->0) =      -40.92062818


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




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


    POTLOK:  cpu time    0.0488: real time    0.0491
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1735: real time    0.1741
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0306: real time    0.0307
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.2567: real time    0.2577

 eigenvalue-minimisations  :   468
 total energy-change (2. order) : 0.8232568E-03  (-0.2109687E-03)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6890194 magnetization 

 Broyden mixing:
  rms(total) = 0.58144E-02    rms(broyden)= 0.58144E-02
  rms(prec ) = 0.91814E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7406
  3.0054  2.5767  1.6860  1.0258  1.0748  1.0748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.46332242
  Ewald energy   TEWEN  =      4827.58795887
  -Hartree energ DENC   =     -5542.87856601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.89016775
  PAW double counting   =      1747.09893030    -1751.35363200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -253.10460253
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.91980492 eV

  energy without entropy =      -40.91980492  energy(sigma->0) =      -40.91980492


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




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


    POTLOK:  cpu time    0.0488: real time    0.0492
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1822: real time    0.1829
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0305: real time    0.0306
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.2661: real time    0.2672

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.4070162E-04  (-0.8136744E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882339 magnetization 

 Broyden mixing:
  rms(total) = 0.31184E-02    rms(broyden)= 0.31183E-02
  rms(prec ) = 0.52005E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9684
  4.0836  2.6174  2.1097  1.8292  0.9373  1.1009  1.1009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.46332242
  Ewald energy   TEWEN  =      4827.58795887
  -Hartree energ DENC   =     -5545.15272717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90801111
  PAW double counting   =      1749.62007915    -1753.87441599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -250.84869030
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.91984562 eV

  energy without entropy =      -40.91984562  energy(sigma->0) =      -40.91984562


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




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


    POTLOK:  cpu time    0.0493: real time    0.0497
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1663: real time    0.1674
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0306: real time    0.0308
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.2506: real time    0.2523

 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.7651052E-03  (-0.1891474E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882742 magnetization 

 Broyden mixing:
  rms(total) = 0.19099E-02    rms(broyden)= 0.19099E-02
  rms(prec ) = 0.27678E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1158
  5.6110  2.5013  2.5013  1.5460  1.5460  0.9384  1.1412  1.1412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.46332242
  Ewald energy   TEWEN  =      4827.58795887
  -Hartree energ DENC   =     -5546.74870382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90894497
  PAW double counting   =      1747.16191800    -1751.41498271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -249.25568474
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92061073 eV

  energy without entropy =      -40.92061073  energy(sigma->0) =      -40.92061073


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




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


    POTLOK:  cpu time    0.0488: real time    0.0492
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.1698: real time    0.1703
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0325: real time    0.0326
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.2562: real time    0.2573

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.4677201E-03  (-0.1076896E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882346 magnetization 

 Broyden mixing:
  rms(total) = 0.86651E-03    rms(broyden)= 0.86651E-03
  rms(prec ) = 0.13366E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3198
  7.4679  2.9777  2.3952  2.1901  1.5831  0.9496  1.1038  1.1053  1.1053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.46332242
  Ewald energy   TEWEN  =      4827.58795887
  -Hartree energ DENC   =     -5547.57632775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.91140203
  PAW double counting   =      1747.05964612    -1751.31372584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -248.42997057
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92107845 eV

  energy without entropy =      -40.92107845  energy(sigma->0) =      -40.92107845


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




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


    POTLOK:  cpu time    0.0496: real time    0.0500
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1676: real time    0.1684
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0306: real time    0.0306
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.2520: real time    0.2532

 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.4674652E-03  (-0.3760254E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882659 magnetization 

 Broyden mixing:
  rms(total) = 0.61758E-03    rms(broyden)= 0.61757E-03
  rms(prec ) = 0.79175E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3792
  7.7114  3.7699  2.5191  1.9087  1.9087  1.7471  1.1365  1.1365  0.9429  1.0111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.46332242
  Ewald energy   TEWEN  =      4827.58795887
  -Hartree energ DENC   =     -5547.72641593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90872991
  PAW double counting   =      1747.02315977    -1751.27715666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -248.27776058
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92154591 eV

  energy without entropy =      -40.92154591  energy(sigma->0) =      -40.92154591


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




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


    POTLOK:  cpu time    0.0488: real time    0.0492
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1542: real time    0.1548
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0324: real time    0.0325
    MIXING:  cpu time    0.0034: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.2407: real time    0.2418

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2906415E-03  (-0.3620338E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882486 magnetization 

 Broyden mixing:
  rms(total) = 0.29060E-03    rms(broyden)= 0.29059E-03
  rms(prec ) = 0.34097E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4815
  8.6354  4.5249  2.6450  2.6450  1.9768  1.1275  1.1275  0.9308  1.0188  1.3730
  1.2922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.46332242
  Ewald energy   TEWEN  =      4827.58795887
  -Hartree energ DENC   =     -5547.73493246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90836627
  PAW double counting   =      1747.46094260    -1751.71471169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -248.26939884
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92183656 eV

  energy without entropy =      -40.92183656  energy(sigma->0) =      -40.92183656


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




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


    POTLOK:  cpu time    0.0483: real time    0.0487
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1600: real time    0.1604
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0305: real time    0.0306
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.2436: real time    0.2444

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.7387349E-04  (-0.7584309E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882326 magnetization 

 Broyden mixing:
  rms(total) = 0.15570E-03    rms(broyden)= 0.15570E-03
  rms(prec ) = 0.17362E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4624
  8.7790  5.0483  2.7995  2.5159  1.8098  1.8098  1.3425  1.1442  1.1442  0.9393
  1.1945  1.0220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.46332242
  Ewald energy   TEWEN  =      4827.58795887
  -Hartree energ DENC   =     -5547.76622972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90868118
  PAW double counting   =      1747.28406296    -1751.53779368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -248.23852874
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92191043 eV

  energy without entropy =      -40.92191043  energy(sigma->0) =      -40.92191043


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




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


    POTLOK:  cpu time    0.0488: real time    0.0493
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1675: real time    0.1679
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0304: real time    0.0305
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.2511: real time    0.2520

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.1972773E-04  (-0.1355848E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882428 magnetization 

 Broyden mixing:
  rms(total) = 0.45835E-04    rms(broyden)= 0.45834E-04
  rms(prec ) = 0.56393E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4608
  8.8873  5.4130  2.9384  2.4646  2.4646  1.9624  1.4603  1.1661  1.1661  0.9718
  0.9365  1.0797  1.0797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.46332242
  Ewald energy   TEWEN  =      4827.58795887
  -Hartree energ DENC   =     -5547.76390018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90853527
  PAW double counting   =      1747.30679940    -1751.56057499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -248.24068722
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92193016 eV

  energy without entropy =      -40.92193016  energy(sigma->0) =      -40.92193016


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




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


    POTLOK:  cpu time    0.0495: real time    0.0498
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1529: real time    0.1532
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0305: real time    0.0306
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.2368: real time    0.2376

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.1091508E-04  (-0.8256279E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882421 magnetization 

 Broyden mixing:
  rms(total) = 0.26745E-04    rms(broyden)= 0.26745E-04
  rms(prec ) = 0.30008E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4500
  8.8808  5.6682  3.2088  2.6713  2.5723  1.7033  1.5823  1.5823  1.1757  1.1757
  0.9388  1.0174  1.0616  1.0616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.46332242
  Ewald energy   TEWEN  =      4827.58795887
  -Hartree energ DENC   =     -5547.76351395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90853064
  PAW double counting   =      1747.27194509    -1751.52575631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -248.24104412
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194107 eV

  energy without entropy =      -40.92194107  energy(sigma->0) =      -40.92194107


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




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


    POTLOK:  cpu time    0.0489: real time    0.0493
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1456: real time    0.1460
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0306: real time    0.0307
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.2300: real time    0.2309

 eigenvalue-minimisations  :   354
 total energy-change (2. order) :-0.3388808E-05  (-0.2401678E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882419 magnetization 

 Broyden mixing:
  rms(total) = 0.98834E-05    rms(broyden)= 0.98834E-05
  rms(prec ) = 0.11047E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4372
  8.9313  5.7221  3.6075  2.7656  2.3525  2.3525  1.9313  1.4019  1.1934  1.1934
  1.0858  1.0858  0.9423  0.9961  0.9961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.46332242
  Ewald energy   TEWEN  =      4827.58795887
  -Hartree energ DENC   =     -5547.76129636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90851059
  PAW double counting   =      1747.26375753    -1751.51755678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -248.24325702
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194446 eV

  energy without entropy =      -40.92194446  energy(sigma->0) =      -40.92194446


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




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


    POTLOK:  cpu time    0.0498: real time    0.0502
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1415: real time    0.1419
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0305: real time    0.0305
    MIXING:  cpu time    0.0031: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.2266: real time    0.2275

 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.7466006E-06  (-0.3681505E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882414 magnetization 

 Broyden mixing:
  rms(total) = 0.38362E-05    rms(broyden)= 0.38362E-05
  rms(prec ) = 0.41156E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4203
  8.9335  5.7632  3.8970  2.7895  2.4060  2.4060  1.8178  1.8178  1.4174  1.1819
  1.1819  1.1086  1.1086  0.9337  0.9653  0.9969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.46332242
  Ewald energy   TEWEN  =      4827.58795887
  -Hartree energ DENC   =     -5547.76164059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850537
  PAW double counting   =      1747.26632246    -1751.52011370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -248.24291631
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194521 eV

  energy without entropy =      -40.92194521  energy(sigma->0) =      -40.92194521


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




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


    POTLOK:  cpu time    0.0503: real time    0.0508
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1446: real time    0.1450
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0307: real time    0.0308
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.2307: real time    0.2316

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.1459878E-06  (-0.5710252E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882417 magnetization 

 Broyden mixing:
  rms(total) = 0.15867E-05    rms(broyden)= 0.15866E-05
  rms(prec ) = 0.16984E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3903
  8.9288  5.7813  3.9911  2.9040  2.4792  2.3660  2.3660  1.8618  1.4179  1.2370
  1.2370  1.1076  1.1076  1.0071  0.9332  0.9549  0.9549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.46332242
  Ewald energy   TEWEN  =      4827.58795887
  -Hartree energ DENC   =     -5547.76167671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850338
  PAW double counting   =      1747.26900327    -1751.52279659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -248.24287627
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194535 eV

  energy without entropy =      -40.92194535  energy(sigma->0) =      -40.92194535


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




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


    POTLOK:  cpu time    0.0504: real time    0.0508
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.1405: real time    0.1410
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0305: real time    0.0306
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.2270: real time    0.2279

 eigenvalue-minimisations  :   324
 total energy-change (2. order) :-0.2908791E-07  (-0.6887652E-10)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882416 magnetization 

 Broyden mixing:
  rms(total) = 0.66648E-06    rms(broyden)= 0.66647E-06
  rms(prec ) = 0.73019E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3383
  8.9313  5.7864  4.0359  2.9082  2.6795  2.4182  2.2019  1.6576  1.5604  1.5604
  1.1612  1.1612  1.1157  1.1157  0.9443  0.9443  0.9539  0.9539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.46332242
  Ewald energy   TEWEN  =      4827.58795887
  -Hartree energ DENC   =     -5547.76175689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850666
  PAW double counting   =      1747.26874548    -1751.52253976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -248.24279844
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194538 eV

  energy without entropy =      -40.92194538  energy(sigma->0) =      -40.92194538


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




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


    POTLOK:  cpu time    0.0502: real time    0.0505
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.1409: real time    0.1421
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1933: real time    0.1947

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.2215529E-08  (-0.5350514E-11)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882416 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         8.46332242
  Ewald energy   TEWEN  =      4827.58795887
  -Hartree energ DENC   =     -5547.76170971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850668
  PAW double counting   =      1747.26906343    -1751.52285708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -248.24284628
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194538 eV

  energy without entropy =      -40.92194538  energy(sigma->0) =      -40.92194538


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




 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 -59.8186       2 -59.8186       3 -40.4905       4 -40.4905       5 -72.5978
       6 -72.5978
 
 
 
 E-fermi :  -3.3654     XC(G=0):  -2.4729     alpha+bet : -2.0408


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6752      2.00000
      2     -20.4705      2.00000
      3     -17.6279      2.00000
      4     -13.1846      2.00000
      5     -10.8170      2.00000
      6      -9.6119      2.00000
      7      -8.4731      2.00000
      8      -6.4322      2.00000
      9      -4.3962      2.00000
     10      -3.4932      2.00000
     11       0.7642      0.00000
     12       0.9479      0.00000
     13       1.8319      0.00000
     14       2.2428      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2798      2.00000
      2     -20.1667      2.00000
      3     -17.3344      2.00000
      4     -12.7927      2.00000
      5     -11.3333      2.00000
      6     -10.6165      2.00000
      7      -8.7291      2.00000
      8      -7.9277      2.00000
      9      -4.4167      2.00000
     10      -3.4141      2.00000
     11       1.2312      0.00000
     12       1.3037      0.00000
     13       2.3381      0.00000
     14       2.4376      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1117      2.00000
      2     -19.4764      2.00000
      3     -16.7433      2.00000
      4     -13.9106      2.00000
      5     -11.6552      2.00000
      6     -11.3620      2.00000
      7     -10.1569      2.00000
      8      -9.1260      2.00000
      9      -4.6266      2.00000
     10      -3.6124      2.00000
     11       1.5147      0.00000
     12       2.4661      0.00000
     13       2.5427      0.00000
     14       3.9091      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.2554      2.00000
      2     -20.1001      2.00000
      3     -16.1640      2.00000
      4     -14.0730      2.00000
      5     -13.7097      2.00000
      6     -11.9061      2.00000
      7     -10.0931      2.00000
      8      -9.0094      2.00000
      9      -4.9828      2.00000
     10      -4.4085      2.00000
     11       2.1400      0.00000
     12       3.9694      0.00000
     13       4.3282      0.00000
     14       5.1436      0.00000

 k-point     5 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.2549      2.00000
      2     -22.0949      2.00000
      3     -15.8163      2.00000
      4     -12.3803      2.00000
      5     -11.8165      2.00000
      6      -9.2595      2.00000
      7      -8.3968      2.00000
      8      -7.0691      2.00000
      9      -4.9410      2.00000
     10      -4.0354      2.00000
     11       1.1831      0.00000
     12       1.3725      0.00000
     13       2.3662      0.00000
     14       2.6139      0.00000

 k-point     6 :       0.1429    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.8629      2.00000
      2     -21.7437      2.00000
      3     -15.6187      2.00000
      4     -12.0473      2.00000
      5     -11.6775      2.00000
      6     -10.8913      2.00000
      7      -8.8910      2.00000
      8      -8.2398      2.00000
      9      -4.7641      2.00000
     10      -3.9559      2.00000
     11       1.6700      0.00000
     12       1.7032      0.00000
     13       2.8629      0.00000
     14       3.2244      0.00000

 k-point     7 :       0.2857    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.7085      2.00000
      2     -20.7836      2.00000
      3     -15.8383      2.00000
      4     -13.0271      2.00000
      5     -12.7315      2.00000
      6     -10.9204      2.00000
      7     -10.2167      2.00000
      8      -8.8256      2.00000
      9      -4.6951      2.00000
     10      -4.1271      2.00000
     11       1.8022      0.00000
     12       2.9843      0.00000
     13       3.3528      0.00000
     14       4.4978      0.00000

 k-point     8 :       0.4286    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.9055      2.00000
      2     -20.2027      2.00000
      3     -17.0787      2.00000
      4     -15.4285      2.00000
      5     -12.3208      2.00000
      6     -10.8867      2.00000
      7      -9.5843      2.00000
      8      -8.9519      2.00000
      9      -5.1082      2.00000
     10      -4.8436      2.00000
     11       2.4875      0.00000
     12       4.1208      0.00000
     13       4.4612      0.00000
     14       5.4295      0.00000

 k-point     9 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.0194      2.00000
      2     -24.0194      2.00000
      3     -13.6392      2.00000
      4     -13.6392      2.00000
      5     -10.0537      2.00000
      6     -10.0537      2.00000
      7      -8.2923      2.00000
      8      -8.2923      2.00000
      9      -5.0350      2.00000
     10      -5.0350      2.00000
     11       2.4851      0.00000
     12       2.4851      0.00000
     13       3.0658      0.00000
     14       3.0658      0.00000

 k-point    10 :       0.1429    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.6394      2.00000
      2     -23.6394      2.00000
      3     -13.5041      2.00000
      4     -13.5041      2.00000
      5     -10.3279      2.00000
      6     -10.3279      2.00000
      7      -9.3976      2.00000
      8      -9.3976      2.00000
      9      -4.8926      2.00000
     10      -4.8926      2.00000
     11       2.8986      0.00000
     12       2.8986      0.00000
     13       3.5004      0.00000
     14       3.5004      0.00000

 k-point    11 :       0.2857    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.5372      2.00000
      2     -22.5372      2.00000
      3     -14.4530      2.00000
      4     -14.4530      2.00000
      5     -11.5152      2.00000
      6     -11.5152      2.00000
      7      -9.1808      2.00000
      8      -9.1808      2.00000
      9      -4.8424      2.00000
     10      -4.8424      2.00000
     11       2.9366      0.00000
     12       2.9366      0.00000
     13       4.4593      0.00000
     14       4.4593      0.00000

 k-point    12 :       0.4286    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.9910      2.00000
      2     -20.9910      2.00000
      3     -16.9188      2.00000
      4     -16.9188      2.00000
      5     -10.8927      2.00000
      6     -10.8927      2.00000
      7      -8.8901      2.00000
      8      -8.8901      2.00000
      9      -5.1454      2.00000
     10      -5.1454      2.00000
     11       2.7812      0.00000
     12       2.7812      0.00000
     13       4.7625      0.00000
     14       4.7625      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
 10.302  13.703  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.703  18.225  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.433   0.003   0.000   8.683  -0.005  -0.000
 -0.002  -0.002   0.003  -4.441  -0.000  -0.005   8.699   0.000
  0.000   0.000   0.000  -0.000  -4.442  -0.000   0.000   8.700
  0.018   0.023   8.683  -0.005  -0.000 -19.149   0.010   0.000
  0.005   0.007  -0.005   8.699   0.000   0.010 -19.181  -0.000
 -0.000  -0.000  -0.000   0.000   8.700   0.000  -0.000 -19.183
 total augmentation occupancy for first ion, spin component:           1
  7.192  -3.170  -0.112   0.007   0.000  -0.039  -0.005   0.000
 -3.170   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    0.0306: real time    0.0307
    FORLOC:  cpu time    0.0053: real time    0.0055
    FORNL :  cpu time    0.0091: real time    0.0093
    STRESS:  cpu time    0.0867: real time    0.0873
    FORCOR:  cpu time    0.0544: real time    0.0546
    FORHAR:  cpu time    0.0158: real time    0.0158
    MIXING:  cpu time    0.0032: real time    0.0032
    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)   -0.41917

 E6    (eV) :    -0.3035
 E8    (eV) :    -0.1156
 % E8        : 27.59
    FORVDW:  cpu time    0.0275: real time    0.0295

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     8.46332     8.46332     8.46332
  Ewald    5473.40884 -6087.71322  5441.89196    -0.00000     0.00000     0.00000
  Hartree  5483.58084 -5411.40288  5475.58369    -0.00000     0.00000     0.00000
  E(xc)     -79.46340   -80.34701   -79.46360    -0.00000     0.00000     0.00000
  Local  -11179.17981 11241.46515-11145.52963     0.00000    -0.00000     0.00000
  n-local   -35.76344   -43.42664   -36.18735    -0.00000     0.00000     0.22709
  augment     1.21710     2.43105     1.36899     0.00000    -0.00000     0.00000
  Kinetic   327.26576   369.56507   333.40945     0.00000    -0.00000    -1.56410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42356    -0.06805    -0.42715     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89433    -1.03320    -0.89032     0.00000     0.00000     0.00000
  in kB      -6.80952    -7.86684    -6.77893     0.00000     0.00000     0.00000
  external pressure =       -7.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      210.42
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 22.000000000  0.000000000     0.000000000  0.045454545  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 22.000000000  4.019559860     0.420249298  0.045454545  0.248783458


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.304E-08 -.205E+03 -.748E+01   -.666E-07 0.211E+03 0.933E+01   -.265E-17 -.566E+01 -.177E+01   -.915E-15 -.843E-08 0.104E-06
   0.529E-07 0.205E+03 -.748E+01   0.666E-07 -.211E+03 0.933E+01   -.312E-17 0.566E+01 -.177E+01   -.979E-14 0.843E-08 0.104E-06
   0.637E-10 -.163E+03 -.102E+02   -.141E-08 0.168E+03 0.114E+02   -.113E-20 -.526E+01 -.129E+01   0.162E-15 0.169E-05 0.308E-06
   0.222E-07 0.163E+03 -.102E+02   0.141E-08 -.168E+03 0.114E+02   -.153E-19 0.526E+01 -.129E+01   -.992E-15 -.169E-05 0.308E-06
   0.165E-08 -.213E+03 0.131E+02   -.701E-07 0.237E+03 -.208E+02   -.572E-19 -.239E+02 0.769E+01   0.495E-14 0.357E-05 -.143E-05
   0.167E-06 0.213E+03 0.131E+02   0.701E-07 -.237E+03 -.208E+02   0.150E-17 0.239E+02 0.769E+01   0.998E-14 -.357E-05 -.143E-05
 -----------------------------------------------------------------------------------------------
   0.246E-06 0.502E-05 -.927E+01   0.128E-14 0.284E-13 0.355E-14   -.435E-17 0.000E+00 0.927E+01   0.340E-14 0.208E-11 -.203E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.38443      2.34553        -0.000000      0.156590      0.072953
      1.18977     21.61557      0.33575        -0.000000     -0.156590      0.072953
      0.00000      1.47913      2.60717         0.000000     -0.325696     -0.073468
      1.18977     20.52087      0.59739         0.000000      0.325696     -0.073468
      0.00000      0.28453      0.86320         0.000000     -0.231465      0.000515
      1.18977     21.71547      2.87298         0.000000      0.231465      0.000515
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000096


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.34111476 eV

  energy  without entropy=      -41.34111476  energy(sigma->0) =      -41.34111476
  enthalpy is  TOTEN    =       -41.34098342 eV   P V=        0.00013134



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


    POTLOK:  cpu time    0.0539: real time    0.0541


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


     LOOP+:  cpu time    5.9312: real time    5.9843
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    46954. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3273. kBytes
   fftplans  :       4242. kBytes
   grid      :       7593. kBytes
   one-center:          3. kBytes
   wavefun   :       1843. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        6.699
                            User time (sec):        6.455
                          System time (sec):        0.244
                         Elapsed time (sec):        6.798
  
                   Maximum memory used (kb):       83968.
                   Average memory used (kb):           0.
  
                          Minor page faults:        23446
                          Major page faults:            0
                 Voluntary context switches:         1391
