 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.27  11:09:47
 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  0.021  0.584-   3 1.13   6 1.46   6 1.46   5 1.49
   2  0.500  0.979  0.084-   4 1.13   5 1.46   5 1.46   6 1.49
   3  0.000  0.082  0.649-   1 1.13
   4  0.500  0.918  0.149-   2 1.13
   5  0.000  0.016  0.215-   2 1.46   2 1.46   1 1.49
   6  0.500  0.984  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  =     7.5644873600
  
  Lattice vectors:
  
 A1 = (  -2.3795399666,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0195598602)
 A3 = (   0.0000000000, -18.0000000000,   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   179.999999     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 = 161280
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11726
   dimension x,y,z NGX =    24 NGY =  168 NGZ =   40
   dimension x,y,z NGXF=    48 NGYF=  336 NGZF=   80
   support grid    NGXF=    48 NGYF=  336 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 41.51  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.               =      28.69       193.64
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.798798  1.509509  8.681576  0.638078
  Thomas-Fermi vector in A             =   1.905778
 
 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 :      172.16
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 18.000000000  0.000000000     0.000000000  0.055555556  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 18.000000000  4.019559860     0.420249298  0.055555556  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  0.02135711  0.58353001
   0.50000000  0.97864289  0.08353001
   0.00000000  0.08217390  0.64862001
   0.50000000  0.91782610  0.14862001
   0.00000000  0.01580704  0.21475001
   0.50000000  0.98419296  0.71474999
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.38442790  2.34553380
   1.18976998 17.61557210  0.33575387
   0.00000000  1.47913011  2.60716695
   1.18976998 16.52086989  0.59738702
   0.00000000  0.28452668  0.86320051
   1.18976998 17.71547332  2.87298038
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    8903
 k-point  2 :   0.1429 0.0000 0.0000  plane waves:    8885
 k-point  3 :   0.2857 0.0000 0.0000  plane waves:    8869
 k-point  4 :   0.4286 0.0000 0.0000  plane waves:    8835
 k-point  5 :   0.0000 0.0000 0.2500  plane waves:    8867
 k-point  6 :   0.1429 0.0000 0.2500  plane waves:    8870
 k-point  7 :   0.2857 0.0000 0.2500  plane waves:    8835
 k-point  8 :   0.4286 0.0000 0.2500  plane waves:    8789
 k-point  9 :   0.0000 0.0000 0.5000  plane waves:    8890
 k-point 10 :   0.1429 0.0000 0.5000  plane waves:    8886
 k-point 11 :   0.2857 0.0000 0.5000  plane waves:    8850
 k-point 12 :   0.4286 0.0000 0.5000  plane waves:    8802

 maximum and minimum number of plane-waves per node :      1135     1080

 maximum number of plane-waves:      8903
 maximum index in each direction: 
   IXMAX=    5   IYMAX=   41   IZMAX=    9
   IXMIN=   -5   IYMIN=  -41   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    43740. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2726. kBytes
   fftplans  :       3402. kBytes
   grid      :       6072. kBytes
   one-center:          3. kBytes
   wavefun   :       1537. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 83   NGZ = 19
  (NGX  = 48   NGY  =336   NGZ  = 80)
  gives a total of  17347 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=   0.319
 Maximum number of real-space cells 6x 1x 4
 Maximum number of reciprocal cells 1x 8x 2

    FEWALD:  cpu time    0.0014: real time    0.0014


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


    POTLOK:  cpu time    0.0442: real time    0.0470
    SETDIJ:  cpu time    0.0009: real time    0.0011
     EDDAV:  cpu time    0.1216: real time    0.1244
       DOS:  cpu time    0.0005: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.1672: real time    0.1731

 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.1885441E+03  (-0.9640944E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.34406074
  Ewald energy   TEWEN  =      3578.50038860
  -Hartree energ DENC   =     -4244.42612225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22948797
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00064201
  eigenvalues    EBANDS =       -72.94114580
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       188.54410815 eV

  energy without entropy =      188.54475016  energy(sigma->0) =      188.54442916


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




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


     EDDAV:  cpu time    0.1680: real time    0.1688
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1681: real time    0.1689

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.2059664E+03  (-0.1891510E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.34406074
  Ewald energy   TEWEN  =      3578.50038860
  -Hartree energ DENC   =     -4244.42612225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22948797
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -278.90823154
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.42233558 eV

  energy without entropy =      -17.42233558  energy(sigma->0) =      -17.42233558


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




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


     EDDAV:  cpu time    0.1284: real time    0.1289
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1285: real time    0.1290

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.2501322E+02  (-0.2495777E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.34406074
  Ewald energy   TEWEN  =      3578.50038860
  -Hartree energ DENC   =     -4244.42612225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22948797
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -303.92145415
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.43555819 eV

  energy without entropy =      -42.43555819  energy(sigma->0) =      -42.43555819


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




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


     EDDAV:  cpu time    0.1469: real time    0.1475
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1470: real time    0.1476

 eigenvalue-minimisations  :   498
 total energy-change (2. order) :-0.5503561E+00  (-0.5489736E+00)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.34406074
  Ewald energy   TEWEN  =      3578.50038860
  -Hartree energ DENC   =     -4244.42612225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22948797
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -304.47181023
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.98591426 eV

  energy without entropy =      -42.98591426  energy(sigma->0) =      -42.98591426


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




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


     EDDAV:  cpu time    0.1377: real time    0.1382
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0259: real time    0.0262
    MIXING:  cpu time    0.0027: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.1665: real time    0.1678

 eigenvalue-minimisations  :   438
 total energy-change (2. order) :-0.1028293E-01  (-0.1027611E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7705529 magnetization 

 Broyden mixing:
  rms(total) = 0.10405E+01    rms(broyden)= 0.10405E+01
  rms(prec ) = 0.11116E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.34406074
  Ewald energy   TEWEN  =      3578.50038860
  -Hartree energ DENC   =     -4244.42612225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22948797
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -304.48209316
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.99619719 eV

  energy without entropy =      -42.99619719  energy(sigma->0) =      -42.99619719


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




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


    POTLOK:  cpu time    0.0367: real time    0.0369
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1489: real time    0.1493
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0242: real time    0.0243
    MIXING:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.2137: real time    0.2149

 eigenvalue-minimisations  :   496
 total energy-change (2. order) : 0.1644041E+01  (-0.3192811E+00)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7051566 magnetization 

 Broyden mixing:
  rms(total) = 0.55185E+00    rms(broyden)= 0.55185E+00
  rms(prec ) = 0.58141E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6408
  1.6408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.34406074
  Ewald energy   TEWEN  =      3578.50038860
  -Hartree energ DENC   =     -4269.52649442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.53053573
  PAW double counting   =       989.10321381     -993.02321541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -278.65726156
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.35215624 eV

  energy without entropy =      -41.35215624  energy(sigma->0) =      -41.35215624


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




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


    POTLOK:  cpu time    0.0371: real time    0.0374
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1387: real time    0.1391
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0242: real time    0.0243
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2037: real time    0.2044

 eigenvalue-minimisations  :   462
 total energy-change (2. order) : 0.3918260E+00  (-0.7178325E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6904621 magnetization 

 Broyden mixing:
  rms(total) = 0.21448E+00    rms(broyden)= 0.21448E+00
  rms(prec ) = 0.22326E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7662
  1.1747  2.3577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.34406074
  Ewald energy   TEWEN  =      3578.50038860
  -Hartree energ DENC   =     -4288.15122843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.48523475
  PAW double counting   =      1433.14143949    -1437.32369893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.33314270
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.96033022 eV

  energy without entropy =      -40.96033022  energy(sigma->0) =      -40.96033022


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




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


    POTLOK:  cpu time    0.0369: real time    0.0373
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1541: real time    0.1546
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0260: real time    0.0261
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.2211: real time    0.2220

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.3402880E-01  (-0.9988075E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6893630 magnetization 

 Broyden mixing:
  rms(total) = 0.56441E-01    rms(broyden)= 0.56440E-01
  rms(prec ) = 0.62166E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7432
  1.1112  2.3455  1.7728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.34406074
  Ewald energy   TEWEN  =      3578.50038860
  -Hartree energ DENC   =     -4296.63765136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85959739
  PAW double counting   =      1708.52067351    -1712.79474437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -252.09524221
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92630142 eV

  energy without entropy =      -40.92630142  energy(sigma->0) =      -40.92630142


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




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


    POTLOK:  cpu time    0.0388: real time    0.0392
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1443: real time    0.1447
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0243: real time    0.0243
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.2106: real time    0.2113

 eigenvalue-minimisations  :   478
 total energy-change (2. order) : 0.4240737E-02  (-0.1277942E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6890772 magnetization 

 Broyden mixing:
  rms(total) = 0.11760E-01    rms(broyden)= 0.11760E-01
  rms(prec ) = 0.20457E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6373
  2.4618  1.0787  1.0787  1.9300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.34406074
  Ewald energy   TEWEN  =      3578.50038860
  -Hartree energ DENC   =     -4298.81721073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85886557
  PAW double counting   =      1742.98041023    -1747.23984067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -249.92535070
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92206069 eV

  energy without entropy =      -40.92206069  energy(sigma->0) =      -40.92206069


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




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


    POTLOK:  cpu time    0.0403: real time    0.0407
    SETDIJ:  cpu time    0.0004: real time    0.0004
     EDDAV:  cpu time    0.1411: real time    0.1414
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0242: real time    0.0243
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2083: real time    0.2091

 eigenvalue-minimisations  :   482
 total energy-change (2. order) : 0.1161827E-02  (-0.9381623E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6888766 magnetization 

 Broyden mixing:
  rms(total) = 0.70125E-02    rms(broyden)= 0.70125E-02
  rms(prec ) = 0.14830E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6971
  2.3693  2.3693  1.0207  1.2228  1.5035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.34406074
  Ewald energy   TEWEN  =      3578.50038860
  -Hartree energ DENC   =     -4300.66790249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.87791829
  PAW double counting   =      1753.62121222    -1757.87936975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -248.09382275
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92089886 eV

  energy without entropy =      -40.92089886  energy(sigma->0) =      -40.92089886


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




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


    POTLOK:  cpu time    0.0378: real time    0.0381
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1374: real time    0.1377
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0241: real time    0.0242
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2029: real time    0.2036

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.4141321E-03  (-0.2237444E-03)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6888753 magnetization 

 Broyden mixing:
  rms(total) = 0.53140E-02    rms(broyden)= 0.53139E-02
  rms(prec ) = 0.86343E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7496
  3.0515  2.5471  1.6838  1.0252  1.0950  1.0950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.34406074
  Ewald energy   TEWEN  =      3578.50038860
  -Hartree energ DENC   =     -4304.08558489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.89374427
  PAW double counting   =      1746.73998274    -1750.99407895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -244.69561352
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92048473 eV

  energy without entropy =      -40.92048473  energy(sigma->0) =      -40.92048473


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




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


    POTLOK:  cpu time    0.0380: real time    0.0383
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1443: real time    0.1447
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0243: real time    0.0243
    MIXING:  cpu time    0.0102: real time    0.0102
    --------------------------------------------
      LOOP:  cpu time    0.2184: real time    0.2192

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.1965551E-03  (-0.5740695E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881817 magnetization 

 Broyden mixing:
  rms(total) = 0.28232E-02    rms(broyden)= 0.28231E-02
  rms(prec ) = 0.48030E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9810
  4.0458  2.6724  2.2246  1.7994  1.0950  1.0950  0.9347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.34406074
  Ewald energy   TEWEN  =      3578.50038860
  -Hartree energ DENC   =     -4305.83427971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90900095
  PAW double counting   =      1749.61866962    -1753.87277392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -242.96236383
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92068128 eV

  energy without entropy =      -40.92068128  energy(sigma->0) =      -40.92068128


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




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


    POTLOK:  cpu time    0.0391: real time    0.0394
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1223: real time    0.1226
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0241: real time    0.0242
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.1893: real time    0.1900

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.6215277E-03  (-0.1546554E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882624 magnetization 

 Broyden mixing:
  rms(total) = 0.16366E-02    rms(broyden)= 0.16366E-02
  rms(prec ) = 0.24828E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0506
  5.2043  2.4234  2.4234  1.5655  1.5655  0.9350  1.1439  1.1439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.34406074
  Ewald energy   TEWEN  =      3578.50038860
  -Hartree energ DENC   =     -4307.01195889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90845441
  PAW double counting   =      1746.96195681    -1751.21504459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -241.78577616
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92130281 eV

  energy without entropy =      -40.92130281  energy(sigma->0) =      -40.92130281


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




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


    POTLOK:  cpu time    0.0389: real time    0.0392
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1265: real time    0.1268
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0243: real time    0.0244
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.1937: real time    0.1943

 eigenvalue-minimisations  :   414
 total energy-change (2. order) :-0.1680689E-03  (-0.8321552E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882591 magnetization 

 Broyden mixing:
  rms(total) = 0.77659E-03    rms(broyden)= 0.77659E-03
  rms(prec ) = 0.14056E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2070
  6.6271  2.9354  2.3950  2.0881  1.5071  0.9485  1.1254  1.1254  1.1113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.34406074
  Ewald energy   TEWEN  =      3578.50038860
  -Hartree energ DENC   =     -4307.56656537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.91068158
  PAW double counting   =      1747.16938010    -1751.42341324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -241.23261956
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92147088 eV

  energy without entropy =      -40.92147088  energy(sigma->0) =      -40.92147088


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




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


    POTLOK:  cpu time    0.0395: real time    0.0398
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1267: real time    0.1271
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0243: real time    0.0243
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.1938: real time    0.1945

 eigenvalue-minimisations  :   414
 total energy-change (2. order) :-0.1620362E-03  (-0.2956992E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882521 magnetization 

 Broyden mixing:
  rms(total) = 0.41051E-03    rms(broyden)= 0.41051E-03
  rms(prec ) = 0.80130E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2596
  6.7183  3.5204  2.5536  1.9757  1.9757  1.5741  1.1473  1.1473  0.9431  1.0410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.34406074
  Ewald energy   TEWEN  =      3578.50038860
  -Hartree energ DENC   =     -4307.71541705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90853412
  PAW double counting   =      1747.06268853    -1751.31662237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -241.08188175
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92163292 eV

  energy without entropy =      -40.92163292  energy(sigma->0) =      -40.92163292


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




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


    POTLOK:  cpu time    0.0369: real time    0.0372
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1243: real time    0.1246
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0243: real time    0.0243
    MIXING:  cpu time    0.0029: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.1901: real time    0.1908

 eigenvalue-minimisations  :   402
 total energy-change (2. order) :-0.1771743E-03  (-0.2997355E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882475 magnetization 

 Broyden mixing:
  rms(total) = 0.25412E-03    rms(broyden)= 0.25412E-03
  rms(prec ) = 0.42218E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3337
  7.1778  4.3717  2.6429  2.6429  1.9569  1.1350  1.1350  0.9332  1.0041  1.4002
  1.2708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.34406074
  Ewald energy   TEWEN  =      3578.50038860
  -Hartree energ DENC   =     -4307.82965872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90865341
  PAW double counting   =      1747.54139750    -1751.79518198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -240.96808591
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92181009 eV

  energy without entropy =      -40.92181009  energy(sigma->0) =      -40.92181009


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




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


    POTLOK:  cpu time    0.0372: real time    0.0376
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1199: real time    0.1202
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0242: real time    0.0243
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.1850: real time    0.1857

 eigenvalue-minimisations  :   378
 total energy-change (2. order) :-0.6964182E-04  (-0.9448088E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882344 magnetization 

 Broyden mixing:
  rms(total) = 0.17003E-03    rms(broyden)= 0.17003E-03
  rms(prec ) = 0.25001E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4109
  7.1502  5.4460  2.8233  2.4768  2.1211  2.1211  1.3638  1.1446  1.1446  1.1893
  0.9403  1.0096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.34406074
  Ewald energy   TEWEN  =      3578.50038860
  -Hartree energ DENC   =     -4307.88080097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90866892
  PAW double counting   =      1747.29293656    -1751.54664541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -240.91710445
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92187973 eV

  energy without entropy =      -40.92187973  energy(sigma->0) =      -40.92187973


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




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


    POTLOK:  cpu time    0.0370: real time    0.0373
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1452: real time    0.1456
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0258: real time    0.0259
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.2126: real time    0.2134

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.4145865E-04  (-0.4052653E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882462 magnetization 

 Broyden mixing:
  rms(total) = 0.61857E-04    rms(broyden)= 0.61857E-04
  rms(prec ) = 0.90239E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4559
  6.8978  6.8978  3.1633  2.5697  2.5697  1.9548  1.4490  1.1435  1.1435  1.1639
  1.1101  0.9319  0.9319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.34406074
  Ewald energy   TEWEN  =      3578.50038860
  -Hartree energ DENC   =     -4307.90800757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90849893
  PAW double counting   =      1747.29094780    -1751.54475137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -240.88967459
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92192119 eV

  energy without entropy =      -40.92192119  energy(sigma->0) =      -40.92192119


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




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


    POTLOK:  cpu time    0.0387: real time    0.0389
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1308: real time    0.1311
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0243: real time    0.0244
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.1974: real time    0.1980

 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.1161998E-04  (-0.7492930E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882442 magnetization 

 Broyden mixing:
  rms(total) = 0.52309E-04    rms(broyden)= 0.52309E-04
  rms(prec ) = 0.60698E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5864
  7.9863  7.4443  3.7740  2.7480  2.5276  1.9398  1.9398  1.4751  1.1462  1.1462
  0.9401  1.0026  1.0702  1.0702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.34406074
  Ewald energy   TEWEN  =      3578.50038860
  -Hartree energ DENC   =     -4307.91596242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90851945
  PAW double counting   =      1747.25413623    -1751.50796836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -240.88172333
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92193281 eV

  energy without entropy =      -40.92193281  energy(sigma->0) =      -40.92193281


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




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


    POTLOK:  cpu time    0.0399: real time    0.0402
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1136: real time    0.1143
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0242: real time    0.0243
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.1811: real time    0.1823

 eigenvalue-minimisations  :   350
 total energy-change (2. order) :-0.4869277E-05  (-0.2757320E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882409 magnetization 

 Broyden mixing:
  rms(total) = 0.13480E-04    rms(broyden)= 0.13480E-04
  rms(prec ) = 0.15298E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6085
  9.1222  7.1716  4.2052  2.8081  2.4460  2.4460  1.9238  1.4585  1.1479  1.1479
  0.9420  1.1179  1.1179  1.0362  1.0362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.34406074
  Ewald energy   TEWEN  =      3578.50038860
  -Hartree energ DENC   =     -4307.91909501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90851549
  PAW double counting   =      1747.25944207    -1751.51324356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -240.87862228
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92193768 eV

  energy without entropy =      -40.92193768  energy(sigma->0) =      -40.92193768


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




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


    POTLOK:  cpu time    0.0378: real time    0.0381
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1141: real time    0.1144
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0241: real time    0.0242
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.1800: real time    0.1808

 eigenvalue-minimisations  :   354
 total energy-change (2. order) :-0.7695821E-06  (-0.2562253E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882416 magnetization 

 Broyden mixing:
  rms(total) = 0.70430E-05    rms(broyden)= 0.70428E-05
  rms(prec ) = 0.77571E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5538
  9.1858  7.2462  4.2893  2.8583  2.4294  2.4294  1.9051  1.4283  1.4283  1.1336
  1.1336  1.2514  1.2514  1.0016  0.9327  0.9565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.34406074
  Ewald energy   TEWEN  =      3578.50038860
  -Hartree energ DENC   =     -4307.91986945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90849991
  PAW double counting   =      1747.26638726    -1751.52017579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -240.87784600
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92193845 eV

  energy without entropy =      -40.92193845  energy(sigma->0) =      -40.92193845


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




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


    POTLOK:  cpu time    0.0378: real time    0.0381
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1059: real time    0.1062
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0243: real time    0.0243
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.1723: real time    0.1729

 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.1819374E-06  (-0.4274611E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882415 magnetization 

 Broyden mixing:
  rms(total) = 0.28334E-05    rms(broyden)= 0.28334E-05
  rms(prec ) = 0.31722E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5311
  9.2920  7.2305  4.3871  2.9742  2.6174  2.2925  2.2925  1.9032  1.3835  1.3835
  1.1332  1.1332  1.0765  1.0765  0.9329  0.9598  0.9598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.34406074
  Ewald energy   TEWEN  =      3578.50038860
  -Hartree energ DENC   =     -4307.92018681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850495
  PAW double counting   =      1747.26844706    -1751.52224118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -240.87752826
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92193863 eV

  energy without entropy =      -40.92193863  energy(sigma->0) =      -40.92193863


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




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


    POTLOK:  cpu time    0.0385: real time    0.0388
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1071: real time    0.1074
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0242: real time    0.0242
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.1739: real time    0.1746

 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.9470023E-07  (-0.3209253E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882417 magnetization 

 Broyden mixing:
  rms(total) = 0.88062E-06    rms(broyden)= 0.88055E-06
  rms(prec ) = 0.97024E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5299
  9.2978  7.2293  4.4300  3.1361  2.7320  2.4099  2.1411  2.1411  2.0136  1.4954
  1.1372  1.1372  1.1935  1.1935  1.0261  0.9798  0.9397  0.9054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.34406074
  Ewald energy   TEWEN  =      3578.50038860
  -Hartree energ DENC   =     -4307.92027729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850619
  PAW double counting   =      1747.27055985    -1751.52435517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -240.87743792
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92193873 eV

  energy without entropy =      -40.92193873  energy(sigma->0) =      -40.92193873


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




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


    POTLOK:  cpu time    0.0393: real time    0.0396
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1046: real time    0.1048
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0243: real time    0.0244
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.1727: real time    0.1733

 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.2280990E-07  (-0.7196903E-10)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882415 magnetization 

 Broyden mixing:
  rms(total) = 0.11090E-05    rms(broyden)= 0.11090E-05
  rms(prec ) = 0.11890E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4773
  9.3100  7.2271  4.4493  3.2067  2.8694  2.4780  2.3253  2.3253  1.8418  1.4115
  1.4115  1.1346  1.1346  1.1568  1.0026  1.0026  0.9350  0.9233  0.9233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.34406074
  Ewald energy   TEWEN  =      3578.50038860
  -Hartree energ DENC   =     -4307.92034566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850723
  PAW double counting   =      1747.27029421    -1751.52408882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -240.87737132
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92193875 eV

  energy without entropy =      -40.92193875  energy(sigma->0) =      -40.92193875


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




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


    POTLOK:  cpu time    0.0393: real time    0.0396
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1161: real time    0.1171
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1568: real time    0.1582

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.1293756E-08  (-0.2704852E-11)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882415 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.34406074
  Ewald energy   TEWEN  =      3578.50038860
  -Hartree energ DENC   =     -4307.92033001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850692
  PAW double counting   =      1747.27008694    -1751.52388184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -240.87738637
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92193875 eV

  energy without entropy =      -40.92193875  energy(sigma->0) =      -40.92193875


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




 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 -59.4504       2 -59.4504       3 -40.1222       4 -40.1222       5 -72.2296
       6 -72.2296
 
 
 
 E-fermi :  -2.9967     XC(G=0):  -3.0181     alpha+bet : -2.4944


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.3070      2.00000
      2     -20.1023      2.00000
      3     -17.2596      2.00000
      4     -12.8164      2.00000
      5     -10.4487      2.00000
      6      -9.2436      2.00000
      7      -8.1048      2.00000
      8      -6.0640      2.00000
      9      -4.0279      2.00000
     10      -3.1249      2.00000
     11       1.1399      0.00000
     12       1.3054      0.00000
     13       2.3543      0.00000
     14       2.7018      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9115      2.00000
      2     -19.7984      2.00000
      3     -16.9661      2.00000
      4     -12.4244      2.00000
      5     -10.9650      2.00000
      6     -10.2482      2.00000
      7      -8.3608      2.00000
      8      -7.5594      2.00000
      9      -4.0485      2.00000
     10      -3.0459      2.00000
     11       1.6056      0.00000
     12       1.6653      0.00000
     13       2.7695      0.00000
     14       2.8750      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7435      2.00000
      2     -19.1081      2.00000
      3     -16.3750      2.00000
      4     -13.5423      2.00000
      5     -11.2870      2.00000
      6     -10.9937      2.00000
      7      -9.7886      2.00000
      8      -8.7578      2.00000
      9      -4.2584      2.00000
     10      -3.2442      2.00000
     11       1.8829      0.00000
     12       2.8331      0.00000
     13       2.9137      0.00000
     14       4.3412      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.8871      2.00000
      2     -19.7318      2.00000
      3     -15.7958      2.00000
      4     -13.7047      2.00000
      5     -13.3415      2.00000
      6     -11.5378      2.00000
      7      -9.7249      2.00000
      8      -8.6411      2.00000
      9      -4.6146      2.00000
     10      -4.0403      2.00000
     11       2.5082      0.00000
     12       4.3377      0.00000
     13       4.6964      0.00000
     14       5.5130      0.00000

 k-point     5 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.8867      2.00000
      2     -21.7267      2.00000
      3     -15.4480      2.00000
      4     -12.0120      2.00000
      5     -11.4482      2.00000
      6      -8.8912      2.00000
      7      -8.0285      2.00000
      8      -6.7009      2.00000
      9      -4.5727      2.00000
     10      -3.6672      2.00000
     11       1.5563      0.00000
     12       1.7341      0.00000
     13       2.8273      0.00000
     14       3.0069      0.00000

 k-point     6 :       0.1429    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.4946      2.00000
      2     -21.3754      2.00000
      3     -15.2505      2.00000
      4     -11.6790      2.00000
      5     -11.3092      2.00000
      6     -10.5230      2.00000
      7      -8.5227      2.00000
      8      -7.8716      2.00000
      9      -4.3959      2.00000
     10      -3.5876      2.00000
     11       2.0426      0.00000
     12       2.0677      0.00000
     13       3.2793      0.00000
     14       3.6982      0.00000

 k-point     7 :       0.2857    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.3403      2.00000
      2     -20.4154      2.00000
      3     -15.4701      2.00000
      4     -12.6588      2.00000
      5     -12.3632      2.00000
      6     -10.5522      2.00000
      7      -9.8484      2.00000
      8      -8.4573      2.00000
      9      -4.3269      2.00000
     10      -3.7588      2.00000
     11       2.1705      0.00000
     12       3.3545      0.00000
     13       3.7184      0.00000
     14       4.9322      0.00000

 k-point     8 :       0.4286    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.5372      2.00000
      2     -19.8344      2.00000
      3     -16.7104      2.00000
      4     -15.0602      2.00000
      5     -11.9526      2.00000
      6     -10.5184      2.00000
      7      -9.2161      2.00000
      8      -8.5836      2.00000
      9      -4.7399      2.00000
     10      -4.4753      2.00000
     11       2.8558      0.00000
     12       4.4891      0.00000
     13       4.8295      0.00000
     14       5.7983      0.00000

 k-point     9 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.6511      2.00000
      2     -23.6511      2.00000
      3     -13.2709      2.00000
      4     -13.2709      2.00000
      5      -9.6854      2.00000
      6      -9.6854      2.00000
      7      -7.9240      2.00000
      8      -7.9240      2.00000
      9      -4.6667      2.00000
     10      -4.6667      2.00000
     11       2.8545      0.00000
     12       2.8545      0.00000
     13       3.4310      0.00000
     14       3.4310      0.00000

 k-point    10 :       0.1429    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.2712      2.00000
      2     -23.2712      2.00000
      3     -13.1359      2.00000
      4     -13.1359      2.00000
      5      -9.9596      2.00000
      6      -9.9596      2.00000
      7      -9.0293      2.00000
      8      -9.0293      2.00000
      9      -4.5243      2.00000
     10      -4.5243      2.00000
     11       3.2672      0.00000
     12       3.2672      0.00000
     13       3.8683      0.00000
     14       3.8683      0.00000

 k-point    11 :       0.2857    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.1690      2.00000
      2     -22.1690      2.00000
      3     -14.0847      2.00000
      4     -14.0847      2.00000
      5     -11.1469      2.00000
      6     -11.1469      2.00000
      7      -8.8126      2.00000
      8      -8.8126      2.00000
      9      -4.4741      2.00000
     10      -4.4741      2.00000
     11       3.3049      0.00000
     12       3.3049      0.00000
     13       4.8282      0.00000
     14       4.8282      0.00000

 k-point    12 :       0.4286    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.6227      2.00000
      2     -20.6227      2.00000
      3     -16.5505      2.00000
      4     -16.5505      2.00000
      5     -10.5244      2.00000
      6     -10.5244      2.00000
      7      -8.5218      2.00000
      8      -8.5218      2.00000
      9      -4.7772      2.00000
     10      -4.7772      2.00000
     11       3.1494      0.00000
     12       3.1494      0.00000
     13       5.1307      0.00000
     14       5.1307      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
 10.280  13.672  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.672  18.183  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.414   0.003   0.000   8.645  -0.005  -0.000
 -0.002  -0.002   0.003  -4.421  -0.000  -0.005   8.660   0.000
  0.000   0.000   0.000  -0.000  -4.422  -0.000   0.000   8.662
  0.018   0.023   8.645  -0.005  -0.000 -19.073   0.010   0.000
  0.005   0.007  -0.005   8.660   0.000   0.010 -19.105  -0.000
 -0.000  -0.000  -0.000   0.000   8.662   0.000  -0.000 -19.107
 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    0.0243: real time    0.0243
    FORLOC:  cpu time    0.0044: real time    0.0045
    FORNL :  cpu time    0.0080: real time    0.0081
    STRESS:  cpu time    0.0716: real time    0.0721
    FORCOR:  cpu time    0.0417: real time    0.0418
    FORHAR:  cpu time    0.0120: real time    0.0121
    MIXING:  cpu time    0.0029: real time    0.0029
    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)   -0.41940

 E6    (eV) :    -0.3037
 E8    (eV) :    -0.1157
 % E8        : 27.58
    FORVDW:  cpu time    0.0292: real time    0.0313

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    10.34406    10.34406    10.34406
  Ewald    4224.32125 -4838.62559  4192.80438    -0.00000     0.00000    -0.00000
  Hartree  4243.73951 -4171.56156  4235.74237    -0.00000     0.00000     0.00000
  E(xc)     -79.46340   -80.34701   -79.46360    -0.00000     0.00000     0.00000
  Local   -8692.13158  8750.65555 -8658.48162     0.00000    -0.00000     0.00000
  n-local   -35.76350   -43.42682   -36.18741    -0.00000     0.00000     0.22706
  augment     1.21709     2.43127     1.36899    -0.00000    -0.00000     0.00000
  Kinetic   327.26575   369.56505   333.40946     0.00000    -0.00000    -1.56411
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42379    -0.06897    -0.42738     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89459    -1.03401    -0.89074     0.00000     0.00000     0.00000
  in kB      -8.32514    -9.62260    -8.28932     0.00000     0.00000     0.00000
  external pressure =       -8.75 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      172.16
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 18.000000000  0.000000000     0.000000000  0.055555556  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 18.000000000  4.019559860     0.420249298  0.055555556  0.248783458


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.304E-08 -.199E+03 -.748E+01   -.666E-07 0.205E+03 0.933E+01   0.124E-16 -.566E+01 -.177E+01   0.603E-14 -.231E-05 -.113E-05
   0.529E-07 0.199E+03 -.748E+01   0.666E-07 -.205E+03 0.933E+01   -.820E-17 0.566E+01 -.177E+01   -.686E-14 0.231E-05 -.113E-05
   0.637E-10 -.158E+03 -.102E+02   -.141E-08 0.163E+03 0.114E+02   -.528E-19 -.526E+01 -.129E+01   0.588E-15 0.114E-05 0.143E-06
   0.222E-07 0.158E+03 -.102E+02   0.141E-08 -.163E+03 0.114E+02   -.466E-19 0.526E+01 -.129E+01   -.503E-15 -.114E-05 0.143E-06
   0.165E-08 -.207E+03 0.131E+02   -.701E-07 0.231E+03 -.208E+02   0.528E-18 -.239E+02 0.769E+01   0.782E-14 0.457E-05 0.369E-07
   0.167E-06 0.207E+03 0.131E+02   0.701E-07 -.231E+03 -.208E+02   0.643E-18 0.239E+02 0.769E+01   -.138E-14 -.457E-05 0.369E-07
 -----------------------------------------------------------------------------------------------
   0.246E-06 0.502E-05 -.927E+01   0.397E-14 0.000E+00 -.711E-14   0.523E-17 0.355E-14 0.927E+01   0.570E-14 -.111E-11 -.190E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.38443      2.34553        -0.000000      0.156616      0.072947
      1.18977     17.61557      0.33575        -0.000000     -0.156616      0.072947
      0.00000      1.47913      2.60717         0.000000     -0.325749     -0.073481
      1.18977     16.52087      0.59739         0.000000      0.325749     -0.073481
      0.00000      0.28453      0.86320         0.000000     -0.231639      0.000534
      1.18977     17.71547      2.87298         0.000000      0.231639      0.000534
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000078


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.34133471 eV

  energy  without entropy=      -41.34133471  energy(sigma->0) =      -41.34133471
  enthalpy is  TOTEN    =       -41.34122725 eV   P V=        0.00010746



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


    POTLOK:  cpu time    0.0411: real time    0.0412


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


     LOOP+:  cpu time    4.8957: real time    4.9317
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    43740. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2726. kBytes
   fftplans  :       3402. kBytes
   grid      :       6072. kBytes
   one-center:          3. kBytes
   wavefun   :       1537. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        5.616
                            User time (sec):        5.393
                          System time (sec):        0.223
                         Elapsed time (sec):        5.738
  
                   Maximum memory used (kb):       79392.
                   Average memory used (kb):           0.
  
                          Minor page faults:        21478
                          Major page faults:            0
                 Voluntary context switches:         1521
