 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  20:04:50
 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  0.576  0.900  0.984-   5 1.12  12 1.45   9 1.47  10 1.48
   2  0.076  0.076  0.024-   6 1.12  11 1.45  10 1.47   9 1.48
   3  0.576  0.400  0.024-   7 1.12  10 1.45  11 1.47  12 1.48
   4  0.076  0.576  0.984-   8 1.12   9 1.45  12 1.47  11 1.48
   5  0.653  0.999  0.951-   1 1.12
   6  0.153  0.977  0.057-   2 1.12
   7  0.653  0.499  0.057-   3 1.12
   8  0.152  0.477  0.951-   4 1.12
   9  0.209  0.890  0.987-   4 1.45   1 1.47   2 1.48
  10  0.709  0.086  0.022-   3 1.45   2 1.47   1 1.48
  11  0.209  0.390  0.022-   2 1.45   3 1.47   4 1.48
  12  0.709  0.586  0.987-   1 1.45   4 1.47   3 1.48
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.0010948181
 B/A-ratio  =     1.0768179439
 C/A-ratio  =     7.4979477778
  
  Lattice vectors:
  
 A1 = (   4.0010948181,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.3084506953,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  30.0000000000)


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  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


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  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
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
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     20 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.166667  0.000000  0.000000      2.000000
  0.333333  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.166667  0.000000      2.000000
  0.166667  0.166667  0.000000      2.000000
  0.333333  0.166667  0.000000      2.000000
  0.500000  0.166667  0.000000      2.000000
 -0.333333  0.166667  0.000000      2.000000
 -0.166667  0.166667  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.166667  0.333333  0.000000      2.000000
  0.333333  0.333333  0.000000      2.000000
  0.500000  0.333333  0.000000      2.000000
 -0.333333  0.333333  0.000000      2.000000
 -0.166667  0.333333  0.000000      2.000000
  0.000000  0.500000  0.000000      1.000000
  0.166667  0.500000  0.000000      2.000000
  0.333333  0.500000  0.000000      2.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.041655  0.000000  0.000000      2.000000
  0.083311  0.000000  0.000000      2.000000
  0.124966  0.000000  0.000000      1.000000
  0.000000  0.038684  0.000000      2.000000
  0.041655  0.038684  0.000000      2.000000
  0.083311  0.038684  0.000000      2.000000
  0.124966  0.038684  0.000000      2.000000
 -0.083311  0.038684  0.000000      2.000000
 -0.041655  0.038684  0.000000      2.000000
  0.000000  0.077367  0.000000      2.000000
  0.041655  0.077367  0.000000      2.000000
  0.083311  0.077367  0.000000      2.000000
  0.124966  0.077367  0.000000      2.000000
 -0.083311  0.077367  0.000000      2.000000
 -0.041655  0.077367  0.000000      2.000000
  0.000000  0.116051  0.000000      1.000000
  0.041655  0.116051  0.000000      2.000000
  0.083311  0.116051  0.000000      2.000000
  0.124966  0.116051  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     20   k-points in BZ     NKDIM =     20   number of bands    NBANDS=     28
   number of dos      NEDOS =    301   number of ions     NIONS =     12
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 448000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10858
   dimension x,y,z NGX =    40 NGY =   40 NGZ =  280
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=  560
   support grid    NGXF=    80 NGYF=   80 NGZF=  560
   ions per type =               4   4   4
   NGX,Y,Z   is equivalent  to a cutoff of  16.62, 15.43, 15.52 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.24, 30.87, 31.03 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.   9.23  9.94 69.19*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=  -0.366E-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 =      40.0000    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 =  0.89E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      43.10       290.83
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.697516  1.318115  6.619631  0.486529
  Thomas-Fermi vector in A             =   1.780865
 
 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            8
 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 :      517.16
      direct lattice vectors                 reciprocal lattice vectors
     4.001094818  0.000000000  0.000000000     0.249931593  0.000000000  0.000000000
     0.000000000  4.308450695  0.000000000     0.000000000  0.232101995  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     4.001094818  4.308450695 30.000000000     0.249931593  0.232101995  0.033333333


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.028
   0.04165527  0.00000000  0.00000000       0.056
   0.08331053  0.00000000  0.00000000       0.056
   0.12496580  0.00000000  0.00000000       0.028
   0.00000000  0.03868367  0.00000000       0.056
   0.04165527  0.03868367  0.00000000       0.056
   0.08331053  0.03868367  0.00000000       0.056
   0.12496580  0.03868367  0.00000000       0.056
  -0.08331053  0.03868367  0.00000000       0.056
  -0.04165527  0.03868367  0.00000000       0.056
   0.00000000  0.07736733  0.00000000       0.056
   0.04165527  0.07736733  0.00000000       0.056
   0.08331053  0.07736733  0.00000000       0.056
   0.12496580  0.07736733  0.00000000       0.056
  -0.08331053  0.07736733  0.00000000       0.056
  -0.04165527  0.07736733  0.00000000       0.056
   0.00000000  0.11605100  0.00000000       0.028
   0.04165527  0.11605100  0.00000000       0.056
   0.08331053  0.11605100  0.00000000       0.056
   0.12496580  0.11605100  0.00000000       0.028
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.028
   0.16666667  0.00000000  0.00000000       0.056
   0.33333333  0.00000000  0.00000000       0.056
   0.50000000  0.00000000  0.00000000       0.028
   0.00000000  0.16666667  0.00000000       0.056
   0.16666667  0.16666667  0.00000000       0.056
   0.33333333  0.16666667  0.00000000       0.056
   0.50000000  0.16666667  0.00000000       0.056
  -0.33333333  0.16666667  0.00000000       0.056
  -0.16666667  0.16666667  0.00000000       0.056
   0.00000000  0.33333333  0.00000000       0.056
   0.16666667  0.33333333  0.00000000       0.056
   0.33333333  0.33333333  0.00000000       0.056
   0.50000000  0.33333333  0.00000000       0.056
  -0.33333333  0.33333333  0.00000000       0.056
  -0.16666667  0.33333333  0.00000000       0.056
   0.00000000  0.50000000  0.00000000       0.028
   0.16666667  0.50000000  0.00000000       0.056
   0.33333333  0.50000000  0.00000000       0.056
   0.50000000  0.50000000  0.00000000       0.028
 
 position of ions in fractional coordinates (direct lattice) 
   0.57638799  0.89975267  0.98413050
   0.07647857  0.07627614  0.02432077
   0.57643398  0.39973604  0.02431133
   0.07637035  0.57629277  0.98409597
   0.65264712  0.99912273  0.95117790
   0.15310085  0.97729601  0.05730163
   0.65288155  0.49900118  0.05727493
   0.15244607  0.47729268  0.95110257
   0.20865589  0.88985398  0.98681207
   0.70874626  0.08612980  0.02164707
   0.20872537  0.38984478  0.02160153
   0.70864354  0.58614898  0.98679793
 
 position of ions in cartesian coordinates  (Angst):
   2.30618300  3.87654000 29.52391500
   0.30599800  0.32863200  0.72962300
   2.30636700  1.72224300  0.72934000
   0.30556500  2.48292900 29.52287900
   2.61130300  4.30467100 28.53533700
   0.61257100  4.21063170  1.71904900
   2.61224100  2.14992200  1.71824800
   0.60995118  2.05639200 28.53307700
   0.83485200  3.83389200 29.60436200
   2.83576100  0.37108600  0.64941200
   0.83513000  1.67962700  0.64804600
   2.83535000  2.52539400 29.60393800
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   26527
 k-point  2 :   0.1667 0.0000 0.0000  plane waves:   26551
 k-point  3 :   0.3333 0.0000 0.0000  plane waves:   26548
 k-point  4 :   0.5000 0.0000 0.0000  plane waves:   26462
 k-point  5 :   0.0000 0.1667 0.0000  plane waves:   26612
 k-point  6 :   0.1667 0.1667 0.0000  plane waves:   26560
 k-point  7 :   0.3333 0.1667 0.0000  plane waves:   26559
 k-point  8 :   0.5000 0.1667 0.0000  plane waves:   26546
 k-point  9 :  -0.3333 0.1667 0.0000  plane waves:   26559
 k-point 10 :  -0.1667 0.1667 0.0000  plane waves:   26560
 k-point 11 :   0.0000 0.3333 0.0000  plane waves:   26620
 k-point 12 :   0.1667 0.3333 0.0000  plane waves:   26557
 k-point 13 :   0.3333 0.3333 0.0000  plane waves:   26605
 k-point 14 :   0.5000 0.3333 0.0000  plane waves:   26650
 k-point 15 :  -0.3333 0.3333 0.0000  plane waves:   26605
 k-point 16 :  -0.1667 0.3333 0.0000  plane waves:   26557
 k-point 17 :   0.0000 0.5000 0.0000  plane waves:   26532
 k-point 18 :   0.1667 0.5000 0.0000  plane waves:   26576
 k-point 19 :   0.3333 0.5000 0.0000  plane waves:   26602
 k-point 20 :   0.5000 0.5000 0.0000  plane waves:   26668

 maximum and minimum number of plane-waves per node :      3367     3278

 maximum number of plane-waves:     26668
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    9   IZMAX=   69
   IXMIN=   -9   IYMIN=  -10   IZMIN=  -69


 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    84312. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      13434. kBytes
   fftplans  :       9256. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :      14999. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ =139
  (NGX  = 80   NGY  = 80   NGZ  =560)
  gives a total of  50179 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      40.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          748 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.221
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x 9

    FEWALD:  cpu time    0.0020: real time    0.0020


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


    POTLOK:  cpu time    0.1244: real time    0.1362
    SETDIJ:  cpu time    0.0009: real time    0.0010
     EDDAV:  cpu time    1.1931: real time    1.1980
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    1.3189: real time    1.3358

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.4537260E+03  (-0.1695155E+04)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000429
  eigenvalues    EBANDS =      -104.27283907
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       453.72603121 eV

  energy without entropy =      453.72603551  energy(sigma->0) =      453.72603336


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




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


     EDDAV:  cpu time    1.6957: real time    1.7005
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.6959: real time    1.7007

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4504330E+03  (-0.4328941E+03)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -554.70588042
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         3.29299416 eV

  energy without entropy =        3.29299416  energy(sigma->0) =        3.29299416


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




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


     EDDAV:  cpu time    1.3042: real time    1.3077
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.3044: real time    1.3079

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.8637730E+02  (-0.8616217E+02)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -641.08318367
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -83.08430909 eV

  energy without entropy =      -83.08430909  energy(sigma->0) =      -83.08430909


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




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


     EDDAV:  cpu time    1.5566: real time    1.5611
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.5568: real time    1.5613

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3168239E+01  (-0.3158182E+01)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -644.25142241
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.25254783 eV

  energy without entropy =      -86.25254783  energy(sigma->0) =      -86.25254783


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




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


     EDDAV:  cpu time    1.5490: real time    1.5533
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.2289: real time    0.2304
    MIXING:  cpu time    0.0060: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    1.7840: real time    1.7902

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.6224327E-01  (-0.6211468E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.5577452 magnetization 

 Broyden mixing:
  rms(total) = 0.14708E+01    rms(broyden)= 0.14707E+01
  rms(prec ) = 0.15083E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -644.31366568
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.31479110 eV

  energy without entropy =      -86.31479110  energy(sigma->0) =      -86.31479110


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




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


    POTLOK:  cpu time    0.1097: real time    0.1101
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    1.5176: real time    1.5219
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0723: real time    0.0725
    MIXING:  cpu time    0.0059: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    1.7074: real time    1.7126

 eigenvalue-minimisations  :  1572
 total energy-change (2. order) : 0.3370731E+01  (-0.6197111E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4291998 magnetization 

 Broyden mixing:
  rms(total) = 0.77742E+00    rms(broyden)= 0.77742E+00
  rms(prec ) = 0.79309E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6569
  1.6569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17190.06129545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       147.21617666
  PAW double counting   =      1985.33713802    -1993.19679502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.43225126
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.94406057 eV

  energy without entropy =      -82.94406057  energy(sigma->0) =      -82.94406057


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




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


    POTLOK:  cpu time    0.1075: real time    0.1080
    SETDIJ:  cpu time    0.0039: real time    0.0039
     EDDAV:  cpu time    1.4742: real time    1.4783
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0734: real time    0.0736
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    1.6656: real time    1.6705

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.7998083E+00  (-0.1544464E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3942882 magnetization 

 Broyden mixing:
  rms(total) = 0.30334E+00    rms(broyden)= 0.30334E+00
  rms(prec ) = 0.30825E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8109
  1.2243  2.3975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17232.58997451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.22778446
  PAW double counting   =      2903.13628446    -2911.54957060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -547.56174253
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14425223 eV

  energy without entropy =      -82.14425223  energy(sigma->0) =      -82.14425223


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




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


    POTLOK:  cpu time    0.1078: real time    0.1083
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    1.5266: real time    1.5317
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0743: real time    0.0745
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.7176: real time    1.7234

 eigenvalue-minimisations  :  1564
 total energy-change (2. order) : 0.7715342E-01  (-0.2325722E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3958844 magnetization 

 Broyden mixing:
  rms(total) = 0.76817E-01    rms(broyden)= 0.76816E-01
  rms(prec ) = 0.80685E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7411
  1.1686  2.3223  1.7323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17252.85566685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.96209689
  PAW double counting   =      3466.50706890    -3475.09865024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -527.77491401
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06709882 eV

  energy without entropy =      -82.06709882  energy(sigma->0) =      -82.06709882


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




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


    POTLOK:  cpu time    0.1092: real time    0.1097
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    1.4762: real time    1.4801
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0723: real time    0.0725
    MIXING:  cpu time    0.0056: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    1.6645: real time    1.6690

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.1062263E-01  (-0.3142041E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3941633 magnetization 

 Broyden mixing:
  rms(total) = 0.20446E-01    rms(broyden)= 0.20446E-01
  rms(prec ) = 0.26377E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6606
  2.4732  1.1094  1.1094  1.9502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17258.45723268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.95149125
  PAW double counting   =      3508.55294438    -3517.11355038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -522.18309524
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05647619 eV

  energy without entropy =      -82.05647619  energy(sigma->0) =      -82.05647619


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




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


    POTLOK:  cpu time    0.1078: real time    0.1086
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    1.5128: real time    1.5177
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0722: real time    0.0725
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    1.7008: real time    1.7066

 eigenvalue-minimisations  :  1596
 total energy-change (2. order) : 0.3883641E-02  (-0.2665067E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3938477 magnetization 

 Broyden mixing:
  rms(total) = 0.11210E-01    rms(broyden)= 0.11210E-01
  rms(prec ) = 0.17216E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6852
  2.3161  2.3161  1.0456  1.3741  1.3741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17263.49971833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.99379264
  PAW double counting   =      3533.76084726    -3542.31775989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.18272072
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05259255 eV

  energy without entropy =      -82.05259255  energy(sigma->0) =      -82.05259255


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




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


    POTLOK:  cpu time    0.1088: real time    0.1094
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    1.4174: real time    1.4217
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0725: real time    0.0727
    MIXING:  cpu time    0.0057: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.6058: real time    1.6110

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) : 0.1930844E-02  (-0.3482101E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3942651 magnetization 

 Broyden mixing:
  rms(total) = 0.85849E-02    rms(broyden)= 0.85849E-02
  rms(prec ) = 0.12030E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7597
  3.1392  2.5468  1.7212  1.0475  1.0517  1.0517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17270.40975926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.01899598
  PAW double counting   =      3519.85872349    -3528.40997783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.30161058
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05066171 eV

  energy without entropy =      -82.05066171  energy(sigma->0) =      -82.05066171


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




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


    POTLOK:  cpu time    0.1089: real time    0.1095
    SETDIJ:  cpu time    0.0014: real time    0.0015
     EDDAV:  cpu time    1.3921: real time    1.3960
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0734: real time    0.0735
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    1.5830: real time    1.5877

 eigenvalue-minimisations  :  1404
 total energy-change (2. order) : 0.2525884E-03  (-0.1856509E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3928970 magnetization 

 Broyden mixing:
  rms(total) = 0.44475E-02    rms(broyden)= 0.44474E-02
  rms(prec ) = 0.64973E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9527
  3.9449  2.6931  1.9125  1.9125  0.9516  1.1270  1.1270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17276.35121382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06107755
  PAW double counting   =      3524.47678460    -3533.02748378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -504.40254016
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05040912 eV

  energy without entropy =      -82.05040912  energy(sigma->0) =      -82.05040912


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




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


    POTLOK:  cpu time    0.1095: real time    0.1103
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    1.3697: real time    1.3732
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0722: real time    0.0724
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    1.5596: real time    1.5641

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1475811E-02  (-0.5832819E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926378 magnetization 

 Broyden mixing:
  rms(total) = 0.34349E-02    rms(broyden)= 0.34349E-02
  rms(prec ) = 0.41644E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0369
  5.3570  2.4530  2.4530  1.6939  0.9373  1.1698  1.1155  1.1155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17280.40136977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06434008
  PAW double counting   =      3520.16136590    -3528.70875575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -500.36043189
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05188493 eV

  energy without entropy =      -82.05188493  energy(sigma->0) =      -82.05188493


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




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


    POTLOK:  cpu time    0.1094: real time    0.1100
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    1.3818: real time    1.3857
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0735: real time    0.0737
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    1.5736: real time    1.5782

 eigenvalue-minimisations  :  1388
 total energy-change (2. order) :-0.6666497E-03  (-0.1784337E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926915 magnetization 

 Broyden mixing:
  rms(total) = 0.14822E-02    rms(broyden)= 0.14822E-02
  rms(prec ) = 0.20061E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2113
  6.5424  2.9995  2.2901  2.2378  1.4109  1.1765  1.1765  0.9556  1.1127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17282.24820859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.07064129
  PAW double counting   =      3520.56912466    -3529.11806848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.51900694
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05255158 eV

  energy without entropy =      -82.05255158  energy(sigma->0) =      -82.05255158


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




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


    POTLOK:  cpu time    0.1096: real time    0.1102
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    1.3074: real time    1.3105
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0723: real time    0.0724
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    1.4964: real time    1.5003

 eigenvalue-minimisations  :  1292
 total energy-change (2. order) :-0.8435916E-03  (-0.9743156E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927196 magnetization 

 Broyden mixing:
  rms(total) = 0.76169E-03    rms(broyden)= 0.76169E-03
  rms(prec ) = 0.98603E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2241
  7.1934  3.3385  2.5124  2.0579  1.7209  1.1431  1.1431  0.9522  1.0001  1.1797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.23598402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06696541
  PAW double counting   =      3520.28885455    -3528.83817091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.52802669
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05339517 eV

  energy without entropy =      -82.05339517  energy(sigma->0) =      -82.05339517


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




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


    POTLOK:  cpu time    0.1151: real time    0.1157
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    1.3380: real time    1.3413
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0725: real time    0.0727
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    1.5332: real time    1.5374

 eigenvalue-minimisations  :  1348
 total energy-change (2. order) :-0.3626705E-03  (-0.2462205E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926893 magnetization 

 Broyden mixing:
  rms(total) = 0.73308E-03    rms(broyden)= 0.73308E-03
  rms(prec ) = 0.84240E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3653
  7.7158  4.1814  2.5401  2.5401  2.1000  1.5948  1.1520  1.1520  1.0976  1.0188
  0.9256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.55434303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06823499
  PAW double counting   =      3520.77628605    -3529.32585667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.21104566
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05375784 eV

  energy without entropy =      -82.05375784  energy(sigma->0) =      -82.05375784


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




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


    POTLOK:  cpu time    0.1065: real time    0.1071
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    1.2387: real time    1.2430
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0724: real time    0.0726
    MIXING:  cpu time    0.0063: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    1.4259: real time    1.4309

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.3532724E-03  (-0.6517453E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926197 magnetization 

 Broyden mixing:
  rms(total) = 0.43864E-03    rms(broyden)= 0.43864E-03
  rms(prec ) = 0.47881E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3379
  7.8972  4.8008  2.7170  2.5852  1.9197  1.3956  1.3956  1.1787  1.1787  0.9557
  1.0152  1.0152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.68278661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06779329
  PAW double counting   =      3520.77759098    -3529.32637946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.08329580
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05411111 eV

  energy without entropy =      -82.05411111  energy(sigma->0) =      -82.05411111


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




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


    POTLOK:  cpu time    0.1071: real time    0.1078
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    1.3687: real time    1.3737
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0724: real time    0.0726
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    1.5566: real time    1.5624

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.4962963E-04  (-0.4750539E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926549 magnetization 

 Broyden mixing:
  rms(total) = 0.13808E-03    rms(broyden)= 0.13808E-03
  rms(prec ) = 0.18478E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3712
  8.1829  5.1411  2.8615  2.5891  1.9833  1.9833  1.3849  1.3849  1.1569  1.1569
  1.0745  0.9426  0.9836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.74082058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06767478
  PAW double counting   =      3520.70824074    -3529.25717339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.02504879
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05416074 eV

  energy without entropy =      -82.05416074  energy(sigma->0) =      -82.05416074


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




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


    POTLOK:  cpu time    0.1079: real time    0.1084
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    1.2679: real time    1.2717
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0724: real time    0.0725
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    1.4566: real time    1.4611

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.5139913E-04  (-0.4100252E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926539 magnetization 

 Broyden mixing:
  rms(total) = 0.82284E-04    rms(broyden)= 0.82283E-04
  rms(prec ) = 0.11231E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3530
  8.0396  5.7790  2.9825  2.5870  2.4337  1.9043  1.5559  1.2132  1.2132  0.9388
  1.0281  1.0281  1.1197  1.1197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.76455511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06728478
  PAW double counting   =      3520.68852932    -3529.23752175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.00091587
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05421214 eV

  energy without entropy =      -82.05421214  energy(sigma->0) =      -82.05421214


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




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


    POTLOK:  cpu time    0.1085: real time    0.1090
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    1.3814: real time    1.3857
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0728: real time    0.0730
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    1.5713: real time    1.5764

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1858059E-04  (-0.9651283E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926589 magnetization 

 Broyden mixing:
  rms(total) = 0.72050E-04    rms(broyden)= 0.72049E-04
  rms(prec ) = 0.89069E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3887
  8.0670  6.2092  3.4788  2.7595  2.4901  1.8628  1.8174  1.4504  1.4504  1.1492
  1.1492  1.0777  1.0148  0.9273  0.9269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.79428805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06734671
  PAW double counting   =      3520.66800699    -3529.21706921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.97119365
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423072 eV

  energy without entropy =      -82.05423072  energy(sigma->0) =      -82.05423072


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




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


    POTLOK:  cpu time    0.1089: real time    0.1094
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    1.1930: real time    1.1992
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0733: real time    0.0734
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    1.3856: real time    1.3926

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.1508347E-04  (-0.7837072E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926524 magnetization 

 Broyden mixing:
  rms(total) = 0.32481E-04    rms(broyden)= 0.32481E-04
  rms(prec ) = 0.41703E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4494
  8.2062  6.8455  4.3800  2.8402  2.3633  2.3633  1.8486  1.5812  1.2786  1.2786
  1.1441  1.1441  1.0277  1.0277  0.9462  0.9146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.81937992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06737716
  PAW double counting   =      3520.65962590    -3529.20866373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.94617169
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424581 eV

  energy without entropy =      -82.05424581  energy(sigma->0) =      -82.05424581


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




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


    POTLOK:  cpu time    0.1089: real time    0.1093
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    1.3135: real time    1.3174
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0724: real time    0.0726
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    1.5046: real time    1.5092

 eigenvalue-minimisations  :  1308
 total energy-change (2. order) :-0.5051276E-05  (-0.1369342E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926510 magnetization 

 Broyden mixing:
  rms(total) = 0.39464E-04    rms(broyden)= 0.39464E-04
  rms(prec ) = 0.42539E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4798
  7.9524  7.5295  4.7179  3.0164  2.5232  2.5232  1.7399  1.7399  1.5398  1.5398
  1.1596  1.1596  1.1606  0.9765  0.9765  0.9506  0.9506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.82889342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06733408
  PAW double counting   =      3520.67634553    -3529.22533532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.93666822
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05425086 eV

  energy without entropy =      -82.05425086  energy(sigma->0) =      -82.05425086


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




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


    POTLOK:  cpu time    0.1094: real time    0.1100
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    1.2004: real time    1.2040
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0723: real time    0.0725
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    1.3910: real time    1.3953

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.2728687E-05  (-0.5549442E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926552 magnetization 

 Broyden mixing:
  rms(total) = 0.22405E-04    rms(broyden)= 0.22405E-04
  rms(prec ) = 0.23512E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5346
  8.1951  8.1951  5.2658  3.5019  2.7312  2.4199  2.3163  1.7893  1.3949  1.3949
  1.3174  1.1466  1.1466  1.0164  1.0164  0.9543  0.9102  0.9102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83743602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06734256
  PAW double counting   =      3520.67984781    -3529.22887197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92810244
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05425359 eV

  energy without entropy =      -82.05425359  energy(sigma->0) =      -82.05425359


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




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


    POTLOK:  cpu time    0.1093: real time    0.1100
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    1.1039: real time    1.1090
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0725: real time    0.0726
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    1.2952: real time    1.3012

 eigenvalue-minimisations  :  1012
 total energy-change (2. order) :-0.7948820E-06  (-0.8353443E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926533 magnetization 

 Broyden mixing:
  rms(total) = 0.11665E-04    rms(broyden)= 0.11665E-04
  rms(prec ) = 0.12052E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5035
  8.3916  8.3916  5.3912  3.6350  2.7704  2.3521  2.3521  1.6714  1.6714  1.3911
  1.3911  1.1508  1.1508  1.0325  1.0325  0.9554  0.9138  0.9611  0.9611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83935461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736316
  PAW double counting   =      3520.67901139    -3529.22803589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92620491
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05425438 eV

  energy without entropy =      -82.05425438  energy(sigma->0) =      -82.05425438


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




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


    POTLOK:  cpu time    0.1098: real time    0.1104
    SETDIJ:  cpu time    0.0014: real time    0.0015
     EDDAV:  cpu time    1.1796: real time    1.1830
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0739: real time    0.0741
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    1.3737: real time    1.3779

 eigenvalue-minimisations  :  1076
 total energy-change (2. order) :-0.1773924E-06  (-0.1256655E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926526 magnetization 

 Broyden mixing:
  rms(total) = 0.51672E-05    rms(broyden)= 0.51671E-05
  rms(prec ) = 0.55030E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5196
  9.0167  8.2443  5.6862  3.8429  2.8137  2.5463  2.0422  2.0422  1.6962  1.5244
  1.5244  1.1435  1.1435  1.1062  1.1062  1.0214  1.0214  0.9487  0.9610  0.9610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84010868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06737284
  PAW double counting   =      3520.67746819    -3529.22648771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92546568
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05425456 eV

  energy without entropy =      -82.05425456  energy(sigma->0) =      -82.05425456


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




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


    POTLOK:  cpu time    0.1113: real time    0.1118
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    1.0587: real time    1.0618
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0724: real time    0.0726
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    1.2512: real time    1.2551

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1570179E-06  (-0.1361699E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926527 magnetization 

 Broyden mixing:
  rms(total) = 0.18347E-05    rms(broyden)= 0.18346E-05
  rms(prec ) = 0.19301E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4959
  9.2664  8.2448  5.8186  4.0454  2.7538  2.5533  2.4003  2.2534  1.7124  1.4713
  1.4713  1.1463  1.1463  1.1047  1.1047  1.1606  1.0120  0.9396  0.9135  0.9480
  0.9480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83986792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736335
  PAW double counting   =      3520.67536343    -3529.22437661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92570345
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05425472 eV

  energy without entropy =      -82.05425472  energy(sigma->0) =      -82.05425472


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time    0.1104: real time    0.1109
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    1.1039: real time    1.1073
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0720: real time    0.0723
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    1.2961: real time    1.3004

 eigenvalue-minimisations  :  1020
 total energy-change (2. order) :-0.3668583E-07  (-0.3294947E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926525 magnetization 

 Broyden mixing:
  rms(total) = 0.17758E-05    rms(broyden)= 0.17758E-05
  rms(prec ) = 0.18318E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4793
  9.3617  8.2730  5.8619  4.2008  2.9350  2.5960  2.5960  2.1078  1.6282  1.6282
  1.6151  1.2363  1.2363  1.2565  1.1403  1.1403  1.0238  1.0238  0.9770  0.9295
  0.8882  0.8882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83985313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736171
  PAW double counting   =      3520.67554321    -3529.22455731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92571572
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05425475 eV

  energy without entropy =      -82.05425475  energy(sigma->0) =      -82.05425475


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time    0.1144: real time    0.1151
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    1.0878: real time    1.0930
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0730: real time    0.0732
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    1.2845: real time    1.2907

 eigenvalue-minimisations  :   972
 total energy-change (2. order) :-0.1399303E-07  (-0.1244974E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926528 magnetization 

 Broyden mixing:
  rms(total) = 0.75079E-06    rms(broyden)= 0.75075E-06
  rms(prec ) = 0.76639E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4469
  9.3986  8.2792  5.8916  4.3346  3.0632  2.8903  2.5050  1.8890  1.8890  1.7341
  1.5877  1.5877  1.1825  1.1825  1.1265  1.1265  1.0543  1.0543  0.9431  0.9574
  0.9574  0.8660  0.7792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83978730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06735893
  PAW double counting   =      3520.67558859    -3529.22460418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92577729
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05425477 eV

  energy without entropy =      -82.05425477  energy(sigma->0) =      -82.05425477


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




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time    0.1123: real time    0.1130
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    1.1038: real time    1.1066
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.2177: real time    1.2211

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5117272E-08  (-0.3400564E-11)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926528 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83974860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06735861
  PAW double counting   =      3520.67542193    -3529.22443777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92581544
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05425477 eV

  energy without entropy =      -82.05425477  energy(sigma->0) =      -82.05425477


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




 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 -59.7779       2 -59.7785       3 -59.7783       4 -59.7788       5 -40.6243
       6 -40.6203       7 -40.6212       8 -40.6226       9 -72.5512      10 -72.5513
      11 -72.5512      12 -72.5513
 
 
 
 E-fermi :  -3.1069     XC(G=0):  -1.9598     alpha+bet : -1.6608


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7165      2.00000
      2     -21.3816      2.00000
      3     -20.6296      2.00000
      4     -20.4253      2.00000
      5     -17.2649      2.00000
      6     -15.5161      2.00000
      7     -14.8875      2.00000
      8     -13.4850      2.00000
      9     -12.6372      2.00000
     10     -12.2239      2.00000
     11     -11.0312      2.00000
     12     -11.0289      2.00000
     13      -9.9204      2.00000
     14      -9.3140      2.00000
     15      -8.4783      2.00000
     16      -7.6971      2.00000
     17      -5.1007      2.00000
     18      -4.0455      2.00000
     19      -3.7239      2.00000
     20      -3.1672      2.00000
     21       0.4817      0.00000
     22       0.5559      0.00000
     23       1.3726      0.00000
     24       1.5920      0.00000
     25       1.9583      0.00000
     26       2.3828      0.00000
     27       2.4707      0.00000
     28       2.6970      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5260      2.00000
      2     -21.3452      2.00000
      3     -21.2436      2.00000
      4     -20.5414      2.00000
      5     -16.1660      2.00000
      6     -16.1442      2.00000
      7     -15.5854      2.00000
      8     -13.1441      2.00000
      9     -12.4825      2.00000
     10     -11.4408      2.00000
     11     -10.8766      2.00000
     12     -10.4007      2.00000
     13     -10.0620      2.00000
     14      -9.6237      2.00000
     15      -8.8158      2.00000
     16      -7.9481      2.00000
     17      -4.9935      2.00000
     18      -4.2440      2.00000
     19      -4.0317      2.00000
     20      -3.3318      2.00000
     21       0.6505      0.00000
     22       0.7727      0.00000
     23       1.6310      0.00000
     24       1.8416      0.00000
     25       2.2028      0.00000
     26       2.6085      0.00000
     27       3.0079      0.00000
     28       3.0179      0.00000

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9591      2.00000
      2     -22.7835      2.00000
      3     -20.8754      2.00000
      4     -20.3823      2.00000
      5     -17.0736      2.00000
      6     -16.6454      2.00000
      7     -14.1968      2.00000
      8     -12.5173      2.00000
      9     -12.1108      2.00000
     10     -10.8408      2.00000
     11     -10.6083      2.00000
     12     -10.5822      2.00000
     13      -9.6921      2.00000
     14      -9.4075      2.00000
     15      -9.3368      2.00000
     16      -8.4483      2.00000
     17      -4.8329      2.00000
     18      -4.6741      2.00000
     19      -4.6562      2.00000
     20      -3.7447      2.00000
     21       1.2258      0.00000
     22       1.4625      0.00000
     23       2.4088      0.00000
     24       2.5974      0.00000
     25       2.9508      0.00000
     26       3.1928      0.00000
     27       3.3184      0.00000
     28       3.4696      0.00000

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0320      2.00000
      2     -24.0311      2.00000
      3     -20.4741      2.00000
      4     -20.4726      2.00000
      5     -17.2908      2.00000
      6     -17.2877      2.00000
      7     -12.4807      2.00000
      8     -12.4779      2.00000
      9     -11.6824      2.00000
     10     -11.6809      2.00000
     11     -10.8676      2.00000
     12     -10.8664      2.00000
     13      -9.1139      2.00000
     14      -9.1123      2.00000
     15      -9.0015      2.00000
     16      -9.0002      2.00000
     17      -5.1003      2.00000
     18      -5.0955      2.00000
     19      -4.2062      2.00000
     20      -4.2034      2.00000
     21       2.1903      0.00000
     22       2.1907      0.00000
     23       2.6306      0.00000
     24       2.6323      0.00000
     25       3.1519      0.00000
     26       3.1522      0.00000
     27       3.7067      0.00000
     28       3.7067      0.00000

 k-point     5 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -25.5640      2.00000
      2     -22.2776      2.00000
      3     -20.3058      2.00000
      4     -19.8885      2.00000
      5     -17.2010      2.00000
      6     -16.3016      2.00000
      7     -13.9877      2.00000
      8     -13.3563      2.00000
      9     -13.0486      2.00000
     10     -12.5625      2.00000
     11     -10.9521      2.00000
     12     -10.4342      2.00000
     13      -9.8526      2.00000
     14      -9.1676      2.00000
     15      -8.8134      2.00000
     16      -7.6362      2.00000
     17      -5.2202      2.00000
     18      -4.1040      2.00000
     19      -3.8371      2.00000
     20      -3.3056      2.00000
     21       0.6177      0.00000
     22       0.6813      0.00000
     23       1.5903      0.00000
     24       1.8067      0.00000
     25       2.1163      0.00000
     26       2.5832      0.00000
     27       2.6015      0.00000
     28       2.6294      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -25.3741      2.00000
      2     -22.1155      2.00000
      3     -21.2159      2.00000
      4     -19.9344      2.00000
      5     -16.7952      2.00000
      6     -16.1302      2.00000
      7     -14.7017      2.00000
      8     -12.8902      2.00000
      9     -12.8265      2.00000
     10     -11.8992      2.00000
     11     -10.9985      2.00000
     12      -9.9449      2.00000
     13      -9.8822      2.00000
     14      -9.4275      2.00000
     15      -8.9909      2.00000
     16      -7.8667      2.00000
     17      -5.1560      2.00000
     18      -4.2906      2.00000
     19      -4.1260      2.00000
     20      -3.4907      2.00000
     21       0.7940      0.00000
     22       0.8864      0.00000
     23       1.8474      0.00000
     24       2.0576      0.00000
     25       2.3439      0.00000
     26       2.8133      0.00000
     27       2.9105      0.00000
     28       3.0221      0.00000

 k-point     7 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -24.8092      2.00000
      2     -22.6436      2.00000
      3     -21.6482      2.00000
      4     -20.2655      2.00000
      5     -17.1908      2.00000
      6     -15.8550      2.00000
      7     -14.3555      2.00000
      8     -12.2581      2.00000
      9     -12.2170      2.00000
     10     -11.3998      2.00000
     11     -10.8299      2.00000
     12      -9.9514      2.00000
     13      -9.8824      2.00000
     14      -9.3195      2.00000
     15      -9.0128      2.00000
     16      -8.4297      2.00000
     17      -4.8877      2.00000
     18      -4.8480      2.00000
     19      -4.7356      2.00000
     20      -3.9415      2.00000
     21       1.3828      0.00000
     22       1.5379      0.00000
     23       2.6207      0.00000
     24       2.8071      0.00000
     25       3.0218      0.00000
     26       3.0471      0.00000
     27       3.5661      0.00000
     28       3.6069      0.00000

 k-point     8 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -23.8858      2.00000
      2     -23.8849      2.00000
      3     -20.9555      2.00000
      4     -20.9548      2.00000
      5     -16.7961      2.00000
      6     -16.7940      2.00000
      7     -12.8793      2.00000
      8     -12.8772      2.00000
      9     -11.4117      2.00000
     10     -11.4103      2.00000
     11     -10.7101      2.00000
     12     -10.7089      2.00000
     13      -9.0797      2.00000
     14      -9.0784      2.00000
     15      -9.0372      2.00000
     16      -9.0359      2.00000
     17      -5.1288      2.00000
     18      -5.1246      2.00000
     19      -4.4474      2.00000
     20      -4.4451      2.00000
     21       2.3364      0.00000
     22       2.3371      0.00000
     23       2.6500      0.00000
     24       2.6516      0.00000
     25       3.2896      0.00000
     26       3.2904      0.00000
     27       3.9026      0.00000
     28       3.9028      0.00000

 k-point     9 :      -0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -24.8092      2.00000
      2     -22.6436      2.00000
      3     -21.6482      2.00000
      4     -20.2656      2.00000
      5     -17.1903      2.00000
      6     -15.8556      2.00000
      7     -14.3554      2.00000
      8     -12.2588      2.00000
      9     -12.2168      2.00000
     10     -11.3997      2.00000
     11     -10.8300      2.00000
     12      -9.9500      2.00000
     13      -9.8812      2.00000
     14      -9.3199      2.00000
     15      -9.0138      2.00000
     16      -8.4303      2.00000
     17      -4.8887      2.00000
     18      -4.8482      2.00000
     19      -4.7352      2.00000
     20      -3.9407      2.00000
     21       1.3826      0.00000
     22       1.5378      0.00000
     23       2.6207      0.00000
     24       2.8070      0.00000
     25       3.0214      0.00000
     26       3.0470      0.00000
     27       3.5661      0.00000
     28       3.6067      0.00000

 k-point    10 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -25.3741      2.00000
      2     -22.1155      2.00000
      3     -21.2159      2.00000
      4     -19.9345      2.00000
      5     -16.7948      2.00000
      6     -16.1302      2.00000
      7     -14.7026      2.00000
      8     -12.8903      2.00000
      9     -12.8266      2.00000
     10     -11.8978      2.00000
     11     -10.9990      2.00000
     12      -9.9437      2.00000
     13      -9.8833      2.00000
     14      -9.4270      2.00000
     15      -8.9912      2.00000
     16      -7.8670      2.00000
     17      -5.1567      2.00000
     18      -4.2909      2.00000
     19      -4.1255      2.00000
     20      -3.4903      2.00000
     21       0.7939      0.00000
     22       0.8864      0.00000
     23       1.8474      0.00000
     24       2.0576      0.00000
     25       2.3438      0.00000
     26       2.8131      0.00000
     27       2.9107      0.00000
     28       3.0223      0.00000

 k-point    11 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.1122      2.00000
      2     -23.4080      2.00000
      3     -19.9708      2.00000
      4     -19.3577      2.00000
      5     -17.0710      2.00000
      6     -16.9341      2.00000
      7     -13.7526      2.00000
      8     -13.7235      2.00000
      9     -12.8450      2.00000
     10     -11.9866      2.00000
     11     -11.1158      2.00000
     12      -9.9534      2.00000
     13      -9.7006      2.00000
     14      -9.4268      2.00000
     15      -8.7336      2.00000
     16      -7.6636      2.00000
     17      -5.2952      2.00000
     18      -4.3159      2.00000
     19      -4.1750      2.00000
     20      -3.6786      2.00000
     21       1.0766      0.00000
     22       1.1252      0.00000
     23       2.2426      0.00000
     24       2.4543      0.00000
     25       2.5643      0.00000
     26       2.7824      0.00000
     27       3.0187      0.00000
     28       3.1888      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.9243      2.00000
      2     -23.2311      2.00000
      3     -20.8437      2.00000
      4     -19.8059      2.00000
      5     -16.9456      2.00000
      6     -16.1925      2.00000
      7     -13.5643      2.00000
      8     -13.3309      2.00000
      9     -12.9674      2.00000
     10     -11.6601      2.00000
     11     -11.5516      2.00000
     12      -9.8607      2.00000
     13      -9.4300      2.00000
     14      -9.3591      2.00000
     15      -8.7653      2.00000
     16      -7.8062      2.00000
     17      -5.3484      2.00000
     18      -4.5262      2.00000
     19      -4.3915      2.00000
     20      -3.8941      2.00000
     21       1.2705      0.00000
     22       1.3099      0.00000
     23       2.4916      0.00000
     24       2.7094      0.00000
     25       2.7557      0.00000
     26       3.0249      0.00000
     27       3.0526      0.00000
     28       3.3261      0.00000

 k-point    13 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.3656      2.00000
      2     -22.7095      2.00000
      3     -22.2340      2.00000
      4     -20.8246      2.00000
      5     -16.5928      2.00000
      6     -14.8945      2.00000
      7     -14.7451      2.00000
      8     -12.6928      2.00000
      9     -11.9655      2.00000
     10     -11.6039      2.00000
     11     -10.9496      2.00000
     12      -9.6800      2.00000
     13      -9.5797      2.00000
     14      -9.2331      2.00000
     15      -8.6883      2.00000
     16      -8.4118      2.00000
     17      -5.3091      2.00000
     18      -5.0493      2.00000
     19      -4.8991      2.00000
     20      -4.3969      2.00000
     21       1.8768      0.00000
     22       1.8812      0.00000
     23       2.8655      0.00000
     24       3.1705      0.00000
     25       3.3301      0.00000
     26       3.4799      0.00000
     27       3.5268      0.00000
     28       3.9052      0.00000

 k-point    14 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -23.4544      2.00000
      2     -23.4536      2.00000
      3     -21.8773      2.00000
      4     -21.8771      2.00000
      5     -15.8175      2.00000
      6     -15.8167      2.00000
      7     -13.7488      2.00000
      8     -13.7476      2.00000
      9     -10.7540      2.00000
     10     -10.7525      2.00000
     11     -10.4412      2.00000
     12     -10.4401      2.00000
     13      -9.2367      2.00000
     14      -9.2350      2.00000
     15      -8.9729      2.00000
     16      -8.9717      2.00000
     17      -5.2899      2.00000
     18      -5.2867      2.00000
     19      -4.9648      2.00000
     20      -4.9633      2.00000
     21       2.8113      0.00000
     22       2.8130      0.00000
     23       2.8765      0.00000
     24       2.8770      0.00000
     25       3.6409      0.00000
     26       3.6414      0.00000
     27       4.2077      0.00000
     28       4.2088      0.00000

 k-point    15 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.3656      2.00000
      2     -22.7095      2.00000
      3     -22.2340      2.00000
      4     -20.8246      2.00000
      5     -16.5925      2.00000
      6     -14.8944      2.00000
      7     -14.7457      2.00000
      8     -12.6933      2.00000
      9     -11.9653      2.00000
     10     -11.6048      2.00000
     11     -10.9478      2.00000
     12      -9.6788      2.00000
     13      -9.5794      2.00000
     14      -9.2337      2.00000
     15      -8.6890      2.00000
     16      -8.4124      2.00000
     17      -5.3106      2.00000
     18      -5.0477      2.00000
     19      -4.9004      2.00000
     20      -4.3958      2.00000
     21       1.8767      0.00000
     22       1.8809      0.00000
     23       2.8653      0.00000
     24       3.1706      0.00000
     25       3.3301      0.00000
     26       3.4799      0.00000
     27       3.5257      0.00000
     28       3.9053      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.9243      2.00000
      2     -23.2311      2.00000
      3     -20.8437      2.00000
      4     -19.8060      2.00000
      5     -16.9453      2.00000
      6     -16.1924      2.00000
      7     -13.5652      2.00000
      8     -13.3310      2.00000
      9     -12.9679      2.00000
     10     -11.6581      2.00000
     11     -11.5518      2.00000
     12      -9.8591      2.00000
     13      -9.4310      2.00000
     14      -9.3603      2.00000
     15      -8.7647      2.00000
     16      -7.8064      2.00000
     17      -5.3495      2.00000
     18      -4.5254      2.00000
     19      -4.3921      2.00000
     20      -3.8934      2.00000
     21       1.2702      0.00000
     22       1.3099      0.00000
     23       2.4916      0.00000
     24       2.7093      0.00000
     25       2.7557      0.00000
     26       3.0248      0.00000
     27       3.0526      0.00000
     28       3.3253      0.00000

 k-point    17 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.3805      2.00000
      2     -24.3800      2.00000
      3     -19.5320      2.00000
      4     -19.5306      2.00000
      5     -17.0298      2.00000
      6     -17.0287      2.00000
      7     -14.0308      2.00000
      8     -14.0296      2.00000
      9     -11.8125      2.00000
     10     -11.8114      2.00000
     11     -10.8740      2.00000
     12     -10.8713      2.00000
     13      -9.5063      2.00000
     14      -9.5030      2.00000
     15      -8.0760      2.00000
     16      -8.0729      2.00000
     17      -4.9273      2.00000
     18      -4.9257      2.00000
     19      -4.0805      2.00000
     20      -4.0782      2.00000
     21       1.7639      0.00000
     22       1.7645      0.00000
     23       2.2781      0.00000
     24       2.2788      0.00000
     25       3.3727      0.00000
     26       3.3728      0.00000
     27       3.4913      0.00000
     28       3.4928      0.00000

 k-point    18 :       0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.1965      2.00000
      2     -24.1960      2.00000
      3     -20.2971      2.00000
      4     -20.2961      2.00000
      5     -16.5273      2.00000
      6     -16.5269      2.00000
      7     -13.3864      2.00000
      8     -13.3856      2.00000
      9     -12.4696      2.00000
     10     -12.4687      2.00000
     11     -10.6003      2.00000
     12     -10.5976      2.00000
     13      -9.3669      2.00000
     14      -9.3640      2.00000
     15      -8.0838      2.00000
     16      -8.0813      2.00000
     17      -5.1039      2.00000
     18      -5.1020      2.00000
     19      -4.2922      2.00000
     20      -4.2904      2.00000
     21       1.9729      0.00000
     22       1.9736      0.00000
     23       2.4309      0.00000
     24       2.4314      0.00000
     25       3.3069      0.00000
     26       3.3081      0.00000
     27       3.6374      0.00000
     28       3.6374      0.00000

 k-point    19 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.6504      2.00000
      2     -23.6499      2.00000
      3     -21.5928      2.00000
      4     -21.5921      2.00000
      5     -15.7180      2.00000
      6     -15.7177      2.00000
      7     -13.6523      2.00000
      8     -13.6517      2.00000
      9     -11.7995      2.00000
     10     -11.7990      2.00000
     11     -10.2059      2.00000
     12     -10.2033      2.00000
     13      -9.2266      2.00000
     14      -9.2242      2.00000
     15      -8.4850      2.00000
     16      -8.4838      2.00000
     17      -5.4079      2.00000
     18      -5.4057      2.00000
     19      -4.7985      2.00000
     20      -4.7973      2.00000
     21       2.5593      0.00000
     22       2.5601      0.00000
     23       2.7419      0.00000
     24       2.7424      0.00000
     25       3.4338      0.00000
     26       3.4345      0.00000
     27       4.3826      0.00000
     28       4.3828      0.00000

 k-point    20 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.7650      2.00000
      2     -22.7642      2.00000
      3     -22.7634      2.00000
      4     -22.7630      2.00000
      5     -14.7681      2.00000
      6     -14.7679      2.00000
      7     -14.7668      2.00000
      8     -14.7662      2.00000
      9     -10.3130      2.00000
     10     -10.3124      2.00000
     11     -10.3117      2.00000
     12     -10.3103      2.00000
     13      -9.1720      2.00000
     14      -9.1716      2.00000
     15      -9.1702      2.00000
     16      -9.1696      2.00000
     17      -5.3370      2.00000
     18      -5.3349      2.00000
     19      -5.3343      2.00000
     20      -5.3335      2.00000
     21       3.4575      0.00000
     22       3.4582      0.00000
     23       3.4585      0.00000
     24       3.4603      0.00000
     25       3.7129      0.00000
     26       3.7143      0.00000
     27       3.7155      0.00000
     28       3.7159      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
 10.300  13.699  -0.003   0.005  -0.002   0.008  -0.015   0.006
 13.699  18.220  -0.003   0.006  -0.002   0.010  -0.020   0.007
 -0.003  -0.003  -4.438  -0.003   0.001   8.693   0.006  -0.003
  0.005   0.006  -0.003  -4.433  -0.002   0.006   8.682   0.004
 -0.002  -0.002   0.001  -0.002  -4.439  -0.003   0.004   8.695
  0.008   0.010   8.693   0.006  -0.003 -19.169  -0.013   0.005
 -0.015  -0.020   0.006   8.682   0.004  -0.013 -19.147  -0.008
  0.006   0.007  -0.003   0.004   8.695   0.005  -0.008 -19.173
 total augmentation occupancy for first ion, spin component:           1
  7.224  -3.190  -0.097   0.074  -0.009  -0.026   0.030  -0.007
 -3.190   1.508   0.095  -0.116   0.034   0.018  -0.023   0.006
 -0.097   0.095   1.504  -0.067   0.009   0.135   0.003  -0.003
  0.074  -0.116  -0.067   1.576  -0.049   0.003   0.127   0.002
 -0.009   0.034   0.009  -0.049   1.473  -0.003   0.002   0.135
 -0.026   0.018   0.135   0.003  -0.003   0.014   0.001  -0.001
  0.030  -0.023   0.003   0.127   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.135  -0.001   0.001   0.014


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0723: real time    0.0724
    FORLOC:  cpu time    0.0157: real time    0.0158
    FORNL :  cpu time    0.1049: real time    0.1054
    STRESS:  cpu time    0.5249: real time    0.5334
    FORCOR:  cpu time    0.1238: real time    0.1249
    FORHAR:  cpu time    0.0391: real time    0.0393
    MIXING:  cpu time    0.0082: real time    0.0083
    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)   -0.90105

 E6    (eV) :    -0.6525
 E8    (eV) :    -0.2485
 % E8        : 27.58
    FORVDW:  cpu time    0.0376: real time    0.0397

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    13.77444    13.77444    13.77444
  Ewald   17107.69514 16946.03860-18207.06979     0.05282     0.00134     0.05513
  Hartree 17151.10871 17062.16679-16929.43572     0.01168     0.00460     0.00315
  E(xc)    -159.06731  -159.45750  -160.64153     0.00029    -0.00008     0.00078
  Local  -34708.08062-34466.66414 34638.02896    -0.05337    -0.00810    -0.04832
  n-local   -72.80738   -76.10586   -84.34871    -0.00017    -0.00015     0.00244
  augment     2.67492     3.06823     4.41072    -0.00024     0.00003    -0.00043
  Kinetic   664.16560   676.79467   723.36799    -0.00706     0.00748    -0.05043
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.91673    -0.93447    -0.21497     0.00000     0.00001    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.45323    -1.31924    -2.12861     0.00396     0.00513    -0.03768
  in kB      -4.50220    -4.08707    -6.59455     0.01226     0.01590    -0.11674
  external pressure =       -5.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      517.16
      direct lattice vectors                 reciprocal lattice vectors
     4.001094818  0.000000000  0.000000000     0.249931593  0.000000000  0.000000000
     0.000000000  4.308450695  0.000000000     0.000000000  0.232101995  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     4.001094818  4.308450695 30.000000000     0.249931593  0.232101995  0.033333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.732E+01 -.341E+02 0.301E+03   0.919E+01 0.367E+02 -.306E+03   -.176E+01 -.249E+01 0.466E+01   -.982E-06 -.705E-06 -.366E-05
   -.727E+01 0.341E+02 -.302E+03   0.914E+01 -.367E+02 0.307E+03   -.176E+01 0.248E+01 -.466E+01   0.132E-05 -.268E-05 0.136E-05
   -.731E+01 -.341E+02 -.302E+03   0.918E+01 0.367E+02 0.307E+03   -.176E+01 -.248E+01 -.466E+01   0.160E-05 0.230E-05 0.153E-05
   -.732E+01 0.342E+02 0.302E+03   0.919E+01 -.368E+02 -.307E+03   -.176E+01 0.248E+01 0.467E+01   -.578E-06 0.111E-05 -.383E-05
   -.100E+02 -.210E+02 0.179E+03   0.114E+02 0.229E+02 -.184E+03   -.150E+01 -.215E+01 0.489E+01   -.297E-06 -.347E-06 0.478E-07
   -.100E+02 0.209E+02 -.179E+03   0.114E+02 -.229E+02 0.184E+03   -.150E+01 0.214E+01 -.488E+01   -.991E-07 0.107E-07 0.170E-06
   -.100E+02 -.209E+02 -.179E+03   0.114E+02 0.229E+02 0.184E+03   -.150E+01 -.215E+01 -.488E+01   -.663E-07 0.173E-08 0.232E-06
   -.999E+01 0.209E+02 0.179E+03   0.114E+02 -.229E+02 -.184E+03   -.149E+01 0.214E+01 0.489E+01   -.254E-06 0.337E-06 -.100E-07
   0.128E+02 -.390E+02 0.330E+03   -.206E+02 0.499E+02 -.348E+03   0.774E+01 -.110E+02 0.175E+02   0.802E-06 -.109E-05 -.199E-05
   0.128E+02 0.390E+02 -.331E+03   -.205E+02 -.500E+02 0.348E+03   0.774E+01 0.110E+02 -.176E+02   -.646E-06 -.541E-06 0.268E-07
   0.128E+02 -.390E+02 -.330E+03   -.206E+02 0.500E+02 0.347E+03   0.774E+01 -.110E+02 -.175E+02   -.929E-06 0.293E-06 0.110E-06
   0.128E+02 0.390E+02 0.330E+03   -.206E+02 -.500E+02 -.348E+03   0.774E+01 0.110E+02 0.176E+02   0.553E-06 0.130E-05 -.205E-05
 -----------------------------------------------------------------------------------------------
   -.179E+02 0.184E-01 -.281E-01   0.711E-14 -.142E-13 0.568E-13   0.179E+02 -.184E-01 0.280E-01   0.427E-06 -.636E-08 -.806E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.30618      3.87654     29.52391         0.105916      0.098134     -0.318256
      0.30600      0.32863      0.72962         0.104071     -0.099000      0.323817
      2.30637      1.72224      0.72934         0.107281      0.103189      0.321962
      0.30556      2.48293     29.52288         0.105140     -0.100108     -0.314804
      2.61130      4.30467     28.53534        -0.119049     -0.168470      0.378138
      0.61257      4.21063      1.71905        -0.128805      0.166842     -0.391065
      2.61224      2.14992      1.71825        -0.127359     -0.167939     -0.385192
      0.60995      2.05639     28.53308        -0.117071      0.165495      0.388553
      0.83485      3.83389     29.60436         0.020834     -0.027043      0.157690
      2.83576      0.37109      0.64941         0.012099      0.027922     -0.161788
      0.83513      1.67963      0.64805         0.017134     -0.028318     -0.157330
      2.83535      2.52539     29.60394         0.019809      0.029296      0.158274
 -----------------------------------------------------------------------------------
    total drift:                                0.000181      0.000000     -0.000075


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.95530197 eV

  energy  without entropy=      -82.95530197  energy(sigma->0) =      -82.95530197
  enthalpy is  TOTEN    =       -82.95497919 eV   P V=        0.00032278



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


    POTLOK:  cpu time    0.1157: real time    0.1160


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


     LOOP+:  cpu time   44.5276: real time   44.7016
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    84312. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      13434. kBytes
   fftplans  :       9256. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :      14999. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       46.373
                            User time (sec):       45.555
                          System time (sec):        0.819
                         Elapsed time (sec):       46.594
  
                   Maximum memory used (kb):      133048.
                   Average memory used (kb):           0.
  
                          Minor page faults:        56478
                          Major page faults:            0
                 Voluntary context switches:         3035
