 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  19:06:37
 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

 
 

Automatic generation of k-mesh.
 generate k-points for:    6    5    1
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     16 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  0.200000  0.000000      2.000000
  0.166667  0.200000  0.000000      2.000000
  0.333333  0.200000  0.000000      2.000000
  0.500000  0.200000  0.000000      2.000000
 -0.333333  0.200000  0.000000      2.000000
 -0.166667  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.166667  0.400000  0.000000      2.000000
  0.333333  0.400000  0.000000      2.000000
  0.500000  0.400000  0.000000      2.000000
 -0.333333  0.400000  0.000000      2.000000
 -0.166667  0.400000  0.000000      2.000000
 
 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  0.046420  0.000000      2.000000
  0.041655  0.046420  0.000000      2.000000
  0.083311  0.046420  0.000000      2.000000
  0.124966  0.046420  0.000000      2.000000
 -0.083311  0.046420  0.000000      2.000000
 -0.041655  0.046420  0.000000      2.000000
  0.000000  0.092841  0.000000      2.000000
  0.041655  0.092841  0.000000      2.000000
  0.083311  0.092841  0.000000      2.000000
  0.124966  0.092841  0.000000      2.000000
 -0.083311  0.092841  0.000000      2.000000
 -0.041655  0.092841  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     16   k-points in BZ     NKDIM =     16   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: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.033
   0.04165527  0.00000000  0.00000000       0.067
   0.08331053  0.00000000  0.00000000       0.067
   0.12496580  0.00000000  0.00000000       0.033
   0.00000000  0.04642040  0.00000000       0.067
   0.04165527  0.04642040  0.00000000       0.067
   0.08331053  0.04642040  0.00000000       0.067
   0.12496580  0.04642040  0.00000000       0.067
  -0.08331053  0.04642040  0.00000000       0.067
  -0.04165527  0.04642040  0.00000000       0.067
   0.00000000  0.09284080  0.00000000       0.067
   0.04165527  0.09284080  0.00000000       0.067
   0.08331053  0.09284080  0.00000000       0.067
   0.12496580  0.09284080  0.00000000       0.067
  -0.08331053  0.09284080  0.00000000       0.067
  -0.04165527  0.09284080  0.00000000       0.067
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.033
   0.16666667  0.00000000  0.00000000       0.067
   0.33333333  0.00000000  0.00000000       0.067
   0.50000000  0.00000000  0.00000000       0.033
   0.00000000  0.20000000  0.00000000       0.067
   0.16666667  0.20000000  0.00000000       0.067
   0.33333333  0.20000000  0.00000000       0.067
   0.50000000  0.20000000  0.00000000       0.067
  -0.33333333  0.20000000  0.00000000       0.067
  -0.16666667  0.20000000  0.00000000       0.067
   0.00000000  0.40000000  0.00000000       0.067
   0.16666667  0.40000000  0.00000000       0.067
   0.33333333  0.40000000  0.00000000       0.067
   0.50000000  0.40000000  0.00000000       0.067
  -0.33333333  0.40000000  0.00000000       0.067
  -0.16666667  0.40000000  0.00000000       0.067
 
 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 0.2000 0.0000  plane waves:   26628
 k-point  6 :   0.1667 0.2000 0.0000  plane waves:   26562
 k-point  7 :   0.3333 0.2000 0.0000  plane waves:   26568
 k-point  8 :   0.5000 0.2000 0.0000  plane waves:   26530
 k-point  9 :  -0.3333 0.2000 0.0000  plane waves:   26568
 k-point 10 :  -0.1667 0.2000 0.0000  plane waves:   26562
 k-point 11 :   0.0000 0.4000 0.0000  plane waves:   26572
 k-point 12 :   0.1667 0.4000 0.0000  plane waves:   26580
 k-point 13 :   0.3333 0.4000 0.0000  plane waves:   26600
 k-point 14 :   0.5000 0.4000 0.0000  plane waves:   26686
 k-point 15 :  -0.3333 0.4000 0.0000  plane waves:   26600
 k-point 16 :  -0.1667 0.4000 0.0000  plane waves:   26580

 maximum and minimum number of plane-waves per node :      3374     3288

 maximum number of plane-waves:     26686
 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    78821. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      10908. kBytes
   fftplans  :       9255. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :      12035. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 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    0.0015: real time    0.0015


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


    POTLOK:  cpu time    0.1274: real time    0.1345
    SETDIJ:  cpu time    0.0009: real time    0.0011
     EDDAV:  cpu time    0.9737: real time    0.9780
       DOS:  cpu time    0.0005: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    1.1026: real time    1.1143

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.4522853E+03  (-0.1690038E+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 =        -0.00001325
  eigenvalues    EBANDS =      -105.71360679
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       452.28525454 eV

  energy without entropy =      452.28526779  energy(sigma->0) =      452.28526116


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




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


     EDDAV:  cpu time    1.3870: real time    1.3910
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.3872: real time    1.3912

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.4497472E+03  (-0.4328732E+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 =      -555.46086846
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.53800612 eV

  energy without entropy =        2.53800612  energy(sigma->0) =        2.53800612


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




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


     EDDAV:  cpu time    1.0505: real time    1.0533
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0507: real time    1.0535

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.8559984E+02  (-0.8538041E+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 =      -641.06070492
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -83.06183034 eV

  energy without entropy =      -83.06183034  energy(sigma->0) =      -83.06183034


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




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


     EDDAV:  cpu time    1.2455: real time    1.2488
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.2457: real time    1.2490

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.3191370E+01  (-0.3181095E+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 =      -644.25207490
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.25320032 eV

  energy without entropy =      -86.25320032  energy(sigma->0) =      -86.25320032


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




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


     EDDAV:  cpu time    1.3184: real time    1.3218
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0629: real time    0.0635
    MIXING:  cpu time    0.0057: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    1.3873: real time    1.3919

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.6208238E-01  (-0.6194828E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.5579918 magnetization 

 Broyden mixing:
  rms(total) = 0.14702E+01    rms(broyden)= 0.14702E+01
  rms(prec ) = 0.15078E+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 =      -644.31415728
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.31528270 eV

  energy without entropy =      -86.31528270  energy(sigma->0) =      -86.31528270


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




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


    POTLOK:  cpu time    0.1092: real time    0.1096
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    1.1720: real time    1.1757
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    1.3503: real time    1.3545

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) : 0.3373146E+01  (-0.6198834E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4298392 magnetization 

 Broyden mixing:
  rms(total) = 0.77665E+00    rms(broyden)= 0.77665E+00
  rms(prec ) = 0.79228E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6576
  1.6576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17190.07708612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       147.21676316
  PAW double counting   =      1984.63179468    -1992.49142178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.41515332
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.94213688 eV

  energy without entropy =      -82.94213688  energy(sigma->0) =      -82.94213688


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




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


    POTLOK:  cpu time    0.1075: real time    0.1080
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    1.1647: real time    1.1677
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.3406: real time    1.3444

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.7962259E+00  (-0.1538172E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3937095 magnetization 

 Broyden mixing:
  rms(total) = 0.30478E+00    rms(broyden)= 0.30478E+00
  rms(prec ) = 0.30971E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8248
  1.2371  2.4125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17232.61658463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.22762070
  PAW double counting   =      2902.03893482    -2910.45321440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -547.53563396
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14591099 eV

  energy without entropy =      -82.14591099  energy(sigma->0) =      -82.14591099


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




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


    POTLOK:  cpu time    0.1096: real time    0.1102
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    1.1996: real time    1.2027
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    1.3762: real time    1.3801

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) : 0.7910031E-01  (-0.2372937E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3962389 magnetization 

 Broyden mixing:
  rms(total) = 0.75034E-01    rms(broyden)= 0.75034E-01
  rms(prec ) = 0.78974E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7359
  1.1878  2.3182  1.7017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17252.99845327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.96309369
  PAW double counting   =      3472.45770442    -3481.04981281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -527.63230920
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06681068 eV

  energy without entropy =      -82.06681068  energy(sigma->0) =      -82.06681068


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




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


    POTLOK:  cpu time    0.1079: real time    0.1086
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    1.2129: real time    1.2158
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0628: real time    0.0630
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    1.3924: real time    1.3961

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) : 0.1025530E-01  (-0.3352933E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3940366 magnetization 

 Broyden mixing:
  rms(total) = 0.21599E-01    rms(broyden)= 0.21598E-01
  rms(prec ) = 0.27314E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6645
  2.4799  1.1146  1.1146  1.9486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17258.42294540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.95160350
  PAW double counting   =      3506.74659631    -3515.30789500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -522.21688127
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05655538 eV

  energy without entropy =      -82.05655538  energy(sigma->0) =      -82.05655538


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




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


    POTLOK:  cpu time    0.1104: real time    0.1109
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    1.2487: real time    1.2520
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    1.4267: real time    1.4305

 eigenvalue-minimisations  :  1300
 total energy-change (2. order) : 0.4005284E-02  (-0.2944099E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3938294 magnetization 

 Broyden mixing:
  rms(total) = 0.11229E-01    rms(broyden)= 0.11229E-01
  rms(prec ) = 0.17206E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6654
  2.2839  2.2839  1.0497  1.3548  1.3548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17263.54492405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.99419602
  PAW double counting   =      3534.12558732    -3542.68254515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.13783073
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05255010 eV

  energy without entropy =      -82.05255010  energy(sigma->0) =      -82.05255010


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




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


    POTLOK:  cpu time    0.1082: real time    0.1087
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    1.1657: real time    1.1686
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.3428: real time    1.3464

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.1787779E-02  (-0.3018305E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3942918 magnetization 

 Broyden mixing:
  rms(total) = 0.83994E-02    rms(broyden)= 0.83993E-02
  rms(prec ) = 0.12155E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7597
  3.1371  2.5590  1.7227  1.0485  1.0454  1.0454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17269.81339119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.01604828
  PAW double counting   =      3520.78435212    -3529.33599390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.89474412
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05076232 eV

  energy without entropy =      -82.05076232  energy(sigma->0) =      -82.05076232


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




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


    POTLOK:  cpu time    0.1086: real time    0.1091
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    1.1423: real time    1.1454
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    1.3197: real time    1.3235

 eigenvalue-minimisations  :  1148
 total energy-change (2. order) : 0.3600707E-03  (-0.2000281E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3929785 magnetization 

 Broyden mixing:
  rms(total) = 0.43626E-02    rms(broyden)= 0.43625E-02
  rms(prec ) = 0.64289E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9304
  3.9303  2.6429  1.8639  1.8639  0.9573  1.1273  1.1273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17276.37174858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06097164
  PAW double counting   =      3524.22969666    -3532.78027277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -504.38201568
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05040225 eV

  energy without entropy =      -82.05040225  energy(sigma->0) =      -82.05040225


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




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


    POTLOK:  cpu time    0.1090: real time    0.1095
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    1.0932: real time    1.0962
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    1.2710: real time    1.2746

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.1384765E-02  (-0.6073416E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3925753 magnetization 

 Broyden mixing:
  rms(total) = 0.33397E-02    rms(broyden)= 0.33397E-02
  rms(prec ) = 0.41275E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0611
  5.5033  2.5207  2.4343  1.7350  0.9440  1.1487  1.1015  1.1015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17280.30890430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06604952
  PAW double counting   =      3520.64571977    -3529.19370423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -500.45391427
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05178701 eV

  energy without entropy =      -82.05178701  energy(sigma->0) =      -82.05178701


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




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


    POTLOK:  cpu time    0.1094: real time    0.1100
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    1.1185: real time    1.1219
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    1.2967: real time    1.3008

 eigenvalue-minimisations  :  1124
 total energy-change (2. order) :-0.7628202E-03  (-0.1884499E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927262 magnetization 

 Broyden mixing:
  rms(total) = 0.14532E-02    rms(broyden)= 0.14532E-02
  rms(prec ) = 0.19494E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1993
  6.4126  2.9751  2.4592  2.0906  1.5491  1.1462  1.1462  0.9711  1.0438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17282.32818706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06976879
  PAW double counting   =      3520.38469587    -3528.93353214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.43826178
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05254983 eV

  energy without entropy =      -82.05254983  energy(sigma->0) =      -82.05254983


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




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


    POTLOK:  cpu time    0.1084: real time    0.1089
    SETDIJ:  cpu time    0.0022: real time    0.0023
     EDDAV:  cpu time    1.0999: real time    1.1028
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0620: real time    0.0622
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    1.2801: real time    1.2837

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) :-0.8423157E-03  (-0.8818406E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926913 magnetization 

 Broyden mixing:
  rms(total) = 0.77849E-03    rms(broyden)= 0.77848E-03
  rms(prec ) = 0.99230E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2281
  7.2244  3.3734  2.4638  2.1677  1.6823  1.1298  1.1298  1.2162  0.9469  0.9469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.29444044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06818376
  PAW double counting   =      3520.58068880    -3529.13032447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.47046628
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05339215 eV

  energy without entropy =      -82.05339215  energy(sigma->0) =      -82.05339215


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




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


    POTLOK:  cpu time    0.1077: real time    0.1081
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    1.0538: real time    1.0569
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.2142: real time    0.2150
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    1.3862: real time    1.3907

 eigenvalue-minimisations  :  1044
 total energy-change (2. order) :-0.3678195E-03  (-0.2347766E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926967 magnetization 

 Broyden mixing:
  rms(total) = 0.70080E-03    rms(broyden)= 0.70080E-03
  rms(prec ) = 0.80973E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4148
  7.8519  4.5180  2.6110  2.5119  2.1353  1.6421  1.1349  1.1349  1.1028  0.9889
  0.9306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.53359953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06773183
  PAW double counting   =      3520.64976890    -3529.19920839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.23141928
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05375997 eV

  energy without entropy =      -82.05375997  energy(sigma->0) =      -82.05375997


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




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


    POTLOK:  cpu time    0.1066: real time    0.1072
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    1.0381: real time    1.0408
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    1.2159: real time    1.2194

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3545496E-03  (-0.6734242E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926277 magnetization 

 Broyden mixing:
  rms(total) = 0.44837E-03    rms(broyden)= 0.44837E-03
  rms(prec ) = 0.48401E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3819
  7.9573  4.9525  2.8350  2.5819  1.9548  1.5172  1.5172  1.1501  1.1501  0.9756
  0.9955  0.9955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.69113506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06768554
  PAW double counting   =      3520.87380220    -3529.42255058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.07488312
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05411452 eV

  energy without entropy =      -82.05411452  energy(sigma->0) =      -82.05411452


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




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


    POTLOK:  cpu time    0.1081: real time    0.1086
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    1.0864: real time    1.0901
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    1.2630: real time    1.2673

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.5281407E-04  (-0.6098667E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926574 magnetization 

 Broyden mixing:
  rms(total) = 0.15035E-03    rms(broyden)= 0.15035E-03
  rms(prec ) = 0.18801E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3780
  8.1581  5.2559  2.9153  2.5987  2.0611  2.0611  1.4828  1.1556  1.1556  1.1484
  0.9514  0.9514  1.0184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.75762304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06775993
  PAW double counting   =      3520.63664663    -3529.18562614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.00829120
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05416733 eV

  energy without entropy =      -82.05416733  energy(sigma->0) =      -82.05416733


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




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


    POTLOK:  cpu time    0.1085: real time    0.1090
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    1.0653: real time    1.0681
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    1.2432: real time    1.2467

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.3948796E-04  (-0.2697509E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926599 magnetization 

 Broyden mixing:
  rms(total) = 0.87797E-04    rms(broyden)= 0.87797E-04
  rms(prec ) = 0.11355E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3805
  8.0550  5.9109  3.1119  2.7328  2.5337  1.9081  1.5000  1.1707  1.1707  1.1266
  1.1266  0.9615  1.0093  1.0093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.77371255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06728628
  PAW double counting   =      3520.66384834    -3529.21286712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.99172826
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05420682 eV

  energy without entropy =      -82.05420682  energy(sigma->0) =      -82.05420682


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




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


    POTLOK:  cpu time    0.1086: real time    0.1091
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    1.0024: real time    1.0049
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    1.1804: real time    1.1836

 eigenvalue-minimisations  :   956
 total energy-change (2. order) :-0.2000797E-04  (-0.1132601E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926568 magnetization 

 Broyden mixing:
  rms(total) = 0.49485E-04    rms(broyden)= 0.49485E-04
  rms(prec ) = 0.66918E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4331
  8.1402  6.4082  3.8899  2.7804  2.4086  1.9687  1.9687  1.3209  1.3209  1.1402
  1.1402  1.1602  0.9410  0.9410  0.9675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.79838850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06733826
  PAW double counting   =      3520.67838613    -3529.22744857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.96708064
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05422683 eV

  energy without entropy =      -82.05422683  energy(sigma->0) =      -82.05422683


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




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


    POTLOK:  cpu time    0.1108: real time    0.1114
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.9576: real time    0.9602
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    1.1367: real time    1.1400

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1195487E-04  (-0.5313774E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926540 magnetization 

 Broyden mixing:
  rms(total) = 0.30269E-04    rms(broyden)= 0.30269E-04
  rms(prec ) = 0.37680E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4775
  7.9769  7.1389  4.4064  2.9747  2.5514  2.4154  1.8503  1.6420  1.2321  1.2321
  1.1405  1.1405  1.0701  0.9599  0.9599  0.9492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.82234706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06735950
  PAW double counting   =      3520.65641631    -3529.20544804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.94318597
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423878 eV

  energy without entropy =      -82.05423878  energy(sigma->0) =      -82.05423878


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




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


    POTLOK:  cpu time    0.1089: real time    0.1094
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    1.0116: real time    1.0148
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    1.1905: real time    1.1944

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4568870E-05  (-0.7718519E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926527 magnetization 

 Broyden mixing:
  rms(total) = 0.34003E-04    rms(broyden)= 0.34003E-04
  rms(prec ) = 0.36309E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4845
  7.7970  7.7970  4.7680  3.0415  2.5898  2.2260  2.2260  1.7531  1.3505  1.3505
  1.1449  1.1449  1.2389  0.9484  0.9484  0.9768  0.9346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83163437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06733847
  PAW double counting   =      3520.70980072    -3529.25879863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.93391603
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424335 eV

  energy without entropy =      -82.05424335  energy(sigma->0) =      -82.05424335


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




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


    POTLOK:  cpu time    0.1090: real time    0.1095
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.8967: real time    0.8991
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    1.0761: real time    1.0792

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.1634107E-05  (-0.1422513E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926532 magnetization 

 Broyden mixing:
  rms(total) = 0.89952E-05    rms(broyden)= 0.89951E-05
  rms(prec ) = 0.10431E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5481
  8.5898  7.9524  5.4125  3.4040  2.7579  2.5795  2.1453  1.9139  1.4841  1.2385
  1.2385  1.1447  1.1447  1.0772  0.9487  0.9487  0.9430  0.9430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83725780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06737034
  PAW double counting   =      3520.69234043    -3529.24135796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92830649
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424499 eV

  energy without entropy =      -82.05424499  energy(sigma->0) =      -82.05424499


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




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


    POTLOK:  cpu time    0.1093: real time    0.1098
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.8788: real time    0.8810
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    1.0584: real time    1.0613

 eigenvalue-minimisations  :   788
 total energy-change (2. order) :-0.7925478E-06  (-0.7607702E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926538 magnetization 

 Broyden mixing:
  rms(total) = 0.50546E-05    rms(broyden)= 0.50546E-05
  rms(prec ) = 0.55724E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5562
  8.9465  8.1375  5.6287  3.7458  2.8119  2.4461  2.2863  1.8642  1.7122  1.3712
  1.3712  1.1451  1.1451  1.1004  0.9842  0.9589  0.9440  0.9843  0.9843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83963387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736752
  PAW double counting   =      3520.68318636    -3529.23220583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92592644
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424578 eV

  energy without entropy =      -82.05424578  energy(sigma->0) =      -82.05424578


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




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


    POTLOK:  cpu time    0.1095: real time    0.1102
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.8606: real time    0.8630
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    1.0409: real time    1.0441

 eigenvalue-minimisations  :   772
 total energy-change (2. order) :-0.2386187E-06  (-0.1834527E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926535 magnetization 

 Broyden mixing:
  rms(total) = 0.35825E-05    rms(broyden)= 0.35825E-05
  rms(prec ) = 0.38297E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5749
  9.3479  8.2053  5.8173  4.0720  2.8813  2.6085  2.4446  2.1546  1.8302  1.4858
  1.2619  1.2619  1.1484  1.1484  1.0101  0.9617  0.9546  0.9546  0.9743  0.9743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83997061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06737062
  PAW double counting   =      3520.68525649    -3529.23427675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92559225
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424602 eV

  energy without entropy =      -82.05424602  energy(sigma->0) =      -82.05424602


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




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


    POTLOK:  cpu time    0.1102: real time    0.1108
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.8988: real time    0.9014
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0097: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time    1.0832: real time    1.0865

 eigenvalue-minimisations  :   780
 total energy-change (2. order) :-0.9799714E-07  (-0.8793425E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926535 magnetization 

 Broyden mixing:
  rms(total) = 0.10189E-05    rms(broyden)= 0.10188E-05
  rms(prec ) = 0.10733E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5567
  9.2959  8.3243  5.8377  4.2686  2.9023  2.6694  2.4160  2.0718  2.0718  1.6185
  1.4584  1.3110  1.3110  1.1498  1.1498  1.0041  1.0041  0.9462  0.9462  0.9668
  0.9668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83962476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736276
  PAW double counting   =      3520.68461268    -3529.23362948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92593380
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424611 eV

  energy without entropy =      -82.05424611  energy(sigma->0) =      -82.05424611


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




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


    POTLOK:  cpu time    0.1109: real time    0.1114
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.9545: real time    0.9570
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    1.1373: real time    1.1405

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1799026E-07  (-0.1071916E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926535 magnetization 

 Broyden mixing:
  rms(total) = 0.37592E-06    rms(broyden)= 0.37592E-06
  rms(prec ) = 0.40623E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5361
  9.3772  8.2965  5.8941  4.3444  3.1079  2.7211  2.4745  2.4745  1.9590  1.9590
  1.4854  1.2599  1.2599  1.1482  1.1482  1.0745  1.0745  0.9464  0.9587  0.9587
  0.9355  0.9355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83968677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736353
  PAW double counting   =      3520.68495806    -3529.23397548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92587197
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424613 eV

  energy without entropy =      -82.05424613  energy(sigma->0) =      -82.05424613


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




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


    POTLOK:  cpu time    0.1116: real time    0.1123
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.8773: real time    0.8796
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9915: real time    0.9945

 eigenvalue-minimisations  :   760
 total energy-change (2. order) :-0.6324171E-08  (-0.4269503E-11)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926535 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83967115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736282
  PAW double counting   =      3520.68518786    -3529.23420544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92588672
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424614 eV

  energy without entropy =      -82.05424614  energy(sigma->0) =      -82.05424614


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




 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 :  -3.1113     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     -14.8876      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       1.3727      0.00000
     24       1.5921      0.00000
     25       1.9583      0.00000
     26       2.3829      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     -10.4008      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       1.6311      0.00000
     24       1.8416      0.00000
     25       2.2028      0.00000
     26       2.6086      0.00000
     27       3.0079      0.00000
     28       3.0180      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       2.4089      0.00000
     24       2.5974      0.00000
     25       2.9508      0.00000
     26       3.1929      0.00000
     27       3.3184      0.00000
     28       3.4697      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       3.7068      0.00000

 k-point     5 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.4972      2.00000
      2     -22.5093      2.00000
      3     -20.2543      2.00000
      4     -19.7323      2.00000
      5     -17.1760      2.00000
      6     -16.4697      2.00000
      7     -13.7608      2.00000
      8     -13.3795      2.00000
      9     -13.1878      2.00000
     10     -12.5513      2.00000
     11     -10.9478      2.00000
     12     -10.2634      2.00000
     13      -9.8424      2.00000
     14      -9.1047      2.00000
     15      -8.9352      2.00000
     16      -7.6253      2.00000
     17      -5.2554      2.00000
     18      -4.1295      2.00000
     19      -3.8940      2.00000
     20      -3.3650      2.00000
     21       0.6811      0.00000
     22       0.7385      0.00000
     23       1.6861      0.00000
     24       1.9016      0.00000
     25       2.1824      0.00000
     26       2.6226      0.00000
     27       2.6836      0.00000
     28       2.6927      0.00000

 k-point     6 :       0.1667    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.3076      2.00000
      2     -22.3433      2.00000
      3     -21.1597      2.00000
      4     -19.8386      2.00000
      5     -16.8931      2.00000
      6     -16.1296      2.00000
      7     -14.4745      2.00000
      8     -12.9404      2.00000
      9     -12.8203      2.00000
     10     -11.9817      2.00000
     11     -11.0697      2.00000
     12      -9.9103      2.00000
     13      -9.7546      2.00000
     14      -9.3316      2.00000
     15      -9.0552      2.00000
     16      -7.8442      2.00000
     17      -5.2096      2.00000
     18      -4.3107      2.00000
     19      -4.1774      2.00000
     20      -3.5572      2.00000
     21       0.8605      0.00000
     22       0.9391      0.00000
     23       1.9424      0.00000
     24       2.1531      0.00000
     25       2.4022      0.00000
     26       2.9010      0.00000
     27       2.9326      0.00000
     28       3.0446      0.00000

 k-point     7 :       0.3333    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.7435      2.00000
      2     -22.5826      2.00000
      3     -21.8609      2.00000
      4     -20.3289      2.00000
      5     -17.1226      2.00000
      6     -15.6377      2.00000
      7     -14.4314      2.00000
      8     -12.3101      2.00000
      9     -12.0943      2.00000
     10     -11.5600      2.00000
     11     -10.8549      2.00000
     12      -9.8711      2.00000
     13      -9.8572      2.00000
     14      -9.2928      2.00000
     15      -8.9368      2.00000
     16      -8.4247      2.00000
     17      -4.9731      2.00000
     18      -4.8582      2.00000
     19      -4.7729      2.00000
     20      -4.0204      2.00000
     21       1.4542      0.00000
     22       1.5744      0.00000
     23       2.7127      0.00000
     24       2.8863      0.00000
     25       3.0050      0.00000
     26       3.0847      0.00000
     27       3.6050      0.00000
     28       3.6578      0.00000

 k-point     8 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -23.8218      2.00000
      2     -23.8209      2.00000
      3     -21.1272      2.00000
      4     -21.1266      2.00000
      5     -16.6179      2.00000
      6     -16.6161      2.00000
      7     -13.0300      2.00000
      8     -13.0282      2.00000
      9     -11.2998      2.00000
     10     -11.2985      2.00000
     11     -10.6571      2.00000
     12     -10.6559      2.00000
     13      -9.1104      2.00000
     14      -9.1090      2.00000
     15      -9.0132      2.00000
     16      -9.0118      2.00000
     17      -5.1494      2.00000
     18      -5.1454      2.00000
     19      -4.5413      2.00000
     20      -4.5391      2.00000
     21       2.4040      0.00000
     22       2.4048      0.00000
     23       2.6638      0.00000
     24       2.6652      0.00000
     25       3.3482      0.00000
     26       3.3490      0.00000
     27       3.9779      0.00000
     28       3.9782      0.00000

 k-point     9 :      -0.3333    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.7435      2.00000
      2     -22.5826      2.00000
      3     -21.8609      2.00000
      4     -20.3289      2.00000
      5     -17.1222      2.00000
      6     -15.6384      2.00000
      7     -14.4312      2.00000
      8     -12.3109      2.00000
      9     -12.0942      2.00000
     10     -11.5598      2.00000
     11     -10.8547      2.00000
     12      -9.8700      2.00000
     13      -9.8556      2.00000
     14      -9.2933      2.00000
     15      -8.9377      2.00000
     16      -8.4254      2.00000
     17      -4.9742      2.00000
     18      -4.8583      2.00000
     19      -4.7726      2.00000
     20      -4.0196      2.00000
     21       1.4539      0.00000
     22       1.5743      0.00000
     23       2.7127      0.00000
     24       2.8860      0.00000
     25       3.0049      0.00000
     26       3.0844      0.00000
     27       3.6049      0.00000
     28       3.6575      0.00000

 k-point    10 :      -0.1667    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.3076      2.00000
      2     -22.3432      2.00000
      3     -21.1597      2.00000
      4     -19.8386      2.00000
      5     -16.8928      2.00000
      6     -16.1296      2.00000
      7     -14.4755      2.00000
      8     -12.9405      2.00000
      9     -12.8207      2.00000
     10     -11.9799      2.00000
     11     -11.0703      2.00000
     12      -9.9088      2.00000
     13      -9.7558      2.00000
     14      -9.3309      2.00000
     15      -9.0557      2.00000
     16      -7.8445      2.00000
     17      -5.2105      2.00000
     18      -4.3111      2.00000
     19      -4.1768      2.00000
     20      -3.5567      2.00000
     21       0.8603      0.00000
     22       0.9390      0.00000
     23       1.9424      0.00000
     24       2.1531      0.00000
     25       2.4021      0.00000
     26       2.9008      0.00000
     27       2.9328      0.00000
     28       3.0448      0.00000

 k-point    11 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.8514      2.00000
      2     -23.8219      2.00000
      3     -19.7954      2.00000
      4     -19.3557      2.00000
      5     -17.0371      2.00000
      6     -17.0172      2.00000
      7     -13.9226      2.00000
      8     -13.9145      2.00000
      9     -12.4074      2.00000
     10     -11.5609      2.00000
     11     -11.3365      2.00000
     12     -10.2364      2.00000
     13      -9.5581      2.00000
     14      -9.5125      2.00000
     15      -8.4760      2.00000
     16      -7.7724      2.00000
     17      -5.2064      2.00000
     18      -4.5492      2.00000
     19      -4.1914      2.00000
     20      -3.8539      2.00000
     21       1.3578      0.00000
     22       1.4279      0.00000
     23       2.5254      0.00000
     24       2.6758      0.00000
     25       2.6864      0.00000
     26       2.8600      0.00000
     27       3.1149      0.00000
     28       3.3993      0.00000

 k-point    12 :       0.1667    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.6648      2.00000
      2     -23.6416      2.00000
      3     -20.6388      2.00000
      4     -19.9657      2.00000
      5     -16.8054      2.00000
      6     -16.2902      2.00000
      7     -13.4225      2.00000
      8     -13.2023      2.00000
      9     -13.0780      2.00000
     10     -11.8887      2.00000
     11     -11.2543      2.00000
     12     -10.0455      2.00000
     13      -9.4125      2.00000
     14      -9.3644      2.00000
     15      -8.4608      2.00000
     16      -7.8601      2.00000
     17      -5.3149      2.00000
     18      -4.7619      2.00000
     19      -4.3935      2.00000
     20      -4.0729      2.00000
     21       1.5584      0.00000
     22       1.6122      0.00000
     23       2.7047      0.00000
     24       2.8578      0.00000
     25       2.9138      0.00000
     26       3.0978      0.00000
     27       3.1290      0.00000
     28       3.4486      0.00000

 k-point    13 :       0.3333    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.1102      2.00000
      2     -23.1081      2.00000
      3     -22.0017      2.00000
      4     -21.1341      2.00000
      5     -16.2515      2.00000
      6     -15.2031      2.00000
      7     -14.3011      2.00000
      8     -13.0426      2.00000
      9     -11.9548      2.00000
     10     -11.6068      2.00000
     11     -10.7281      2.00000
     12      -9.7912      2.00000
     13      -9.3947      2.00000
     14      -9.2120      2.00000
     15      -8.5961      2.00000
     16      -8.4210      2.00000
     17      -5.4113      2.00000
     18      -5.2196      2.00000
     19      -4.8957      2.00000
     20      -4.5829      2.00000
     21       2.1501      0.00000
     22       2.1725      0.00000
     23       2.8247      0.00000
     24       3.1147      0.00000
     25       3.4342      0.00000
     26       3.7065      0.00000
     27       3.8213      0.00000
     28       3.9354      0.00000

 k-point    14 :       0.5000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -23.2070      2.00000
      2     -23.2063      2.00000
      3     -22.2490      2.00000
      4     -22.2486      2.00000
      5     -15.3978      2.00000
      6     -15.3974      2.00000
      7     -14.1478      2.00000
      8     -14.1469      2.00000
      9     -10.5024      2.00000
     10     -10.5008      2.00000
     11     -10.3529      2.00000
     12     -10.3517      2.00000
     13      -9.2601      2.00000
     14      -9.2583      2.00000
     15      -9.0220      2.00000
     16      -9.0208      2.00000
     17      -5.3515      2.00000
     18      -5.3488      2.00000
     19      -5.1546      2.00000
     20      -5.1532      2.00000
     21       3.0877      0.00000
     22       3.0898      0.00000
     23       3.1147      0.00000
     24       3.1151      0.00000
     25       3.7527      0.00000
     26       3.7531      0.00000
     27       4.0836      0.00000
     28       4.0860      0.00000

 k-point    15 :      -0.3333    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.1102      2.00000
      2     -23.1081      2.00000
      3     -22.0016      2.00000
      4     -21.1341      2.00000
      5     -16.2512      2.00000
      6     -15.2031      2.00000
      7     -14.3015      2.00000
      8     -13.0428      2.00000
      9     -11.9546      2.00000
     10     -11.6076      2.00000
     11     -10.7263      2.00000
     12      -9.7911      2.00000
     13      -9.3948      2.00000
     14      -9.2118      2.00000
     15      -8.5965      2.00000
     16      -8.4215      2.00000
     17      -5.4128      2.00000
     18      -5.2181      2.00000
     19      -4.8969      2.00000
     20      -4.5818      2.00000
     21       2.1502      0.00000
     22       2.1722      0.00000
     23       2.8244      0.00000
     24       3.1148      0.00000
     25       3.4335      0.00000
     26       3.7066      0.00000
     27       3.8214      0.00000
     28       3.9352      0.00000

 k-point    16 :      -0.1667    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.6648      2.00000
      2     -23.6416      2.00000
      3     -20.6388      2.00000
      4     -19.9657      2.00000
      5     -16.8052      2.00000
      6     -16.2902      2.00000
      7     -13.4225      2.00000
      8     -13.2023      2.00000
      9     -13.0789      2.00000
     10     -11.8887      2.00000
     11     -11.2526      2.00000
     12     -10.0451      2.00000
     13      -9.4128      2.00000
     14      -9.3652      2.00000
     15      -8.4604      2.00000
     16      -7.8603      2.00000
     17      -5.3160      2.00000
     18      -4.7610      2.00000
     19      -4.3941      2.00000
     20      -4.0722      2.00000
     21       1.5581      0.00000
     22       1.6122      0.00000
     23       2.7050      0.00000
     24       2.8576      0.00000
     25       2.9139      0.00000
     26       3.0978      0.00000
     27       3.1285      0.00000
     28       3.4490      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    0.0605: real time    0.0607
    FORLOC:  cpu time    0.0156: real time    0.0157
    FORNL :  cpu time    0.0851: real time    0.0855
    STRESS:  cpu time    0.4287: real time    0.4300
    FORCOR:  cpu time    0.1245: real time    0.1249
    FORHAR:  cpu time    0.0391: real time    0.0392
    MIXING:  cpu time    0.0083: real time    0.0083
    OFIELD:  cpu time    0.0001: real time    0.0003

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

         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    0.0381: real time    0.0399

  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 17151.10855 17062.16659-16929.43552     0.01168     0.00460     0.00315
  E(xc)    -159.06732  -159.45750  -160.64153     0.00029    -0.00008     0.00078
  Local  -34708.08060-34466.66404 34638.02887    -0.05337    -0.00810    -0.04832
  n-local   -72.80724   -76.10566   -84.34867    -0.00017    -0.00015     0.00244
  augment     2.67493     3.06824     4.41072    -0.00024     0.00003    -0.00043
  Kinetic   664.16570   676.79433   723.36825    -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      -1.45314    -1.31948    -2.12820     0.00396     0.00513    -0.03768
  in kB      -4.50192    -4.08783    -6.59330     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   -.896E-06 0.836E-06 0.424E-06
   -.727E+01 0.341E+02 -.302E+03   0.914E+01 -.367E+02 0.307E+03   -.176E+01 0.248E+01 -.466E+01   0.102E-05 0.332E-06 -.135E-06
   -.731E+01 -.341E+02 -.302E+03   0.918E+01 0.367E+02 0.307E+03   -.176E+01 -.248E+01 -.466E+01   -.133E-05 -.317E-07 0.213E-06
   -.732E+01 0.342E+02 0.302E+03   0.919E+01 -.368E+02 -.307E+03   -.176E+01 0.248E+01 0.467E+01   0.163E-05 -.517E-06 0.788E-06
   -.100E+02 -.210E+02 0.179E+03   0.114E+02 0.229E+02 -.184E+03   -.150E+01 -.215E+01 0.489E+01   -.204E-06 -.882E-07 0.498E-06
   -.100E+02 0.209E+02 -.179E+03   0.114E+02 -.229E+02 0.184E+03   -.150E+01 0.214E+01 -.488E+01   0.696E-07 0.842E-07 -.314E-06
   -.100E+02 -.209E+02 -.179E+03   0.114E+02 0.229E+02 0.184E+03   -.150E+01 -.215E+01 -.488E+01   -.204E-06 -.134E-06 -.463E-06
   -.999E+01 0.209E+02 0.179E+03   0.114E+02 -.229E+02 -.184E+03   -.149E+01 0.214E+01 0.489E+01   0.132E-06 -.118E-07 0.242E-06
   0.128E+02 -.390E+02 0.330E+03   -.206E+02 0.499E+02 -.348E+03   0.774E+01 -.110E+02 0.175E+02   0.182E-05 0.273E-06 0.102E-05
   0.128E+02 0.390E+02 -.331E+03   -.205E+02 -.500E+02 0.348E+03   0.774E+01 0.110E+02 -.176E+02   -.169E-05 0.309E-06 -.106E-05
   0.128E+02 -.390E+02 -.330E+03   -.206E+02 0.500E+02 0.347E+03   0.774E+01 -.110E+02 -.175E+02   0.169E-05 -.256E-06 -.449E-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   -.218E-05 0.318E-06 0.146E-05
 -----------------------------------------------------------------------------------------------
   -.179E+02 0.184E-01 -.281E-01   0.711E-14 -.142E-13 0.568E-13   0.179E+02 -.184E-01 0.280E-01   -.154E-06 0.112E-05 0.222E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.30618      3.87654     29.52391         0.105909      0.098102     -0.318319
      0.30600      0.32863      0.72962         0.104065     -0.098968      0.323880
      2.30637      1.72224      0.72934         0.107275      0.103157      0.322025
      0.30556      2.48293     29.52288         0.105134     -0.100075     -0.314867
      2.61130      4.30467     28.53534        -0.119053     -0.168468      0.378141
      0.61257      4.21063      1.71905        -0.128809      0.166840     -0.391069
      2.61224      2.14992      1.71825        -0.127363     -0.167937     -0.385195
      0.60995      2.05639     28.53308        -0.117075      0.165493      0.388556
      0.83485      3.83389     29.60436         0.020844     -0.027061      0.157593
      2.83576      0.37109      0.64941         0.012108      0.027938     -0.161690
      0.83513      1.67963      0.64805         0.017143     -0.028335     -0.157232
      2.83535      2.52539     29.60394         0.019820      0.029314      0.158177
 -----------------------------------------------------------------------------------
    total drift:                                0.000182      0.000001     -0.000073


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.95529334 eV

  energy  without entropy=      -82.95529334  energy(sigma->0) =      -82.95529334
  enthalpy is  TOTEN    =       -82.95497056 eV   P V=        0.00032278



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


    POTLOK:  cpu time    0.1161: real time    0.1165


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


     LOOP+:  cpu time   35.4973: real time   35.6186
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    78821. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      10908. kBytes
   fftplans  :       9255. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :      12035. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       37.184
                            User time (sec):       36.410
                          System time (sec):        0.774
                         Elapsed time (sec):       37.349
  
                   Maximum memory used (kb):      126832.
                   Average memory used (kb):           0.
  
                          Minor page faults:        47960
                          Major page faults:            0
                 Voluntary context switches:         1390
