 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  20:02:45
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    2 groups


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


 INCAR:
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
 
 
 POSCAR: findsym-output                          
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.576  0.900  0.984-   5 1.12  12 1.45   9 1.47  10 1.48
   2  0.076  0.076  0.024-   6 1.12  11 1.45  10 1.47   9 1.48
   3  0.576  0.400  0.024-   7 1.12  10 1.45  11 1.47  12 1.48
   4  0.076  0.576  0.984-   8 1.12   9 1.45  12 1.47  11 1.48
   5  0.653  0.999  0.951-   1 1.12
   6  0.153  0.977  0.057-   2 1.12
   7  0.653  0.499  0.057-   3 1.12
   8  0.152  0.477  0.951-   4 1.12
   9  0.209  0.890  0.987-   4 1.45   1 1.47   2 1.48
  10  0.709  0.086  0.022-   3 1.45   2 1.47   1 1.48
  11  0.209  0.390  0.022-   2 1.45   3 1.47   4 1.48
  12  0.709  0.586  0.987-   1 1.45   4 1.47   3 1.48
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.0010948181
 B/A-ratio  =     1.0768179439
 C/A-ratio  =     7.4979477778
  
  Lattice vectors:
  
 A1 = (   4.0010948181,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.3084506953,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  30.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      5 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333  0.000000  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.333333  0.333333  0.000000      2.000000
 -0.333333  0.333333  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.083311  0.000000  0.000000      2.000000
  0.000000  0.077367  0.000000      2.000000
  0.083311  0.077367  0.000000      2.000000
 -0.083311  0.077367  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      5   k-points in BZ     NKDIM =      5   number of bands    NBANDS=     28
   number of dos      NEDOS =    301   number of ions     NIONS =     12
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 448000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10858
   dimension x,y,z NGX =    40 NGY =   40 NGZ =  280
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=  560
   support grid    NGXF=    80 NGYF=   80 NGZF=  560
   ions per type =               4   4   4
   NGX,Y,Z   is equivalent  to a cutoff of  16.62, 15.43, 15.52 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.24, 30.87, 31.03 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

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

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.   9.23  9.94 69.19*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-07   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-06   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.366E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      40.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.89E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      43.10       290.83
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.697516  1.318115  6.619631  0.486529
  Thomas-Fermi vector in A             =   1.780865
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            8
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


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

  length of vectors
     4.001094818  4.308450695 30.000000000     0.249931593  0.232101995  0.033333333


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.111
   0.08331053  0.00000000  0.00000000       0.222
   0.00000000  0.07736733  0.00000000       0.222
   0.08331053  0.07736733  0.00000000       0.222
  -0.08331053  0.07736733  0.00000000       0.222
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.111
   0.33333333  0.00000000  0.00000000       0.222
   0.00000000  0.33333333  0.00000000       0.222
   0.33333333  0.33333333  0.00000000       0.222
  -0.33333333  0.33333333  0.00000000       0.222
 
 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 :   0.3333 0.0000 0.0000  plane waves:   26548
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:   26620
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:   26605
 k-point  5 :  -0.3333 0.3333 0.0000  plane waves:   26605

 maximum and minimum number of plane-waves per node :      3354     3274

 maximum number of plane-waves:     26620
 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    63470. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3840. kBytes
   fftplans  :       9255. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :       3752. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ =139
  (NGX  = 80   NGY  = 80   NGZ  =560)
  gives a total of  50179 points

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


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


 Maximum index for augmentation-charges          748 (set IRDMAX)


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


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

    FEWALD:  cpu time    0.0015: real time    0.0015


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


    POTLOK:  cpu time    0.1253: real time    0.1357
    SETDIJ:  cpu time    0.0010: real time    0.0011
     EDDAV:  cpu time    0.3719: real time    0.3804
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4986: real time    0.5177

 eigenvalue-minimisations  :   280
 total energy-change (2. order) : 0.4502373E+03  (-0.1703383E+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 =        -0.00125376
  eigenvalues    EBANDS =      -107.76036620
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       450.23725462 eV

  energy without entropy =      450.23850838  energy(sigma->0) =      450.23788150


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




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


     EDDAV:  cpu time    0.5329: real time    0.5373
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5330: real time    0.5375

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.4480114E+03  (-0.4315116E+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 =      -555.77305463
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.22581995 eV

  energy without entropy =        2.22581995  energy(sigma->0) =        2.22581995


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




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


     EDDAV:  cpu time    0.4151: real time    0.4168
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.4152: real time    0.4169

 eigenvalue-minimisations  :   332
 total energy-change (2. order) :-0.8552494E+02  (-0.8532553E+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 =      -641.29799950
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -83.29912492 eV

  energy without entropy =      -83.29912492  energy(sigma->0) =      -83.29912492


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




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


     EDDAV:  cpu time    0.4583: real time    0.4602
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.4584: real time    0.4603

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2950645E+01  (-0.2940147E+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 =      -644.24864455
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.24976997 eV

  energy without entropy =      -86.24976997  energy(sigma->0) =      -86.24976997


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




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


     EDDAV:  cpu time    0.4723: real time    0.4740
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0319: real time    0.0322
    MIXING:  cpu time    0.0059: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    0.5103: real time    0.5124

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.6297444E-01  (-0.6282550E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.5578313 magnetization 

 Broyden mixing:
  rms(total) = 0.14706E+01    rms(broyden)= 0.14705E+01
  rms(prec ) = 0.15081E+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 =      -644.31161899
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.31274441 eV

  energy without entropy =      -86.31274441  energy(sigma->0) =      -86.31274441


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




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


    POTLOK:  cpu time    0.1098: real time    0.1102
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.4588: real time    0.4603
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0312: real time    0.0313
    MIXING:  cpu time    0.0063: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.6088: real time    0.6109

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.3370772E+01  (-0.6186789E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4287119 magnetization 

 Broyden mixing:
  rms(total) = 0.77876E+00    rms(broyden)= 0.77876E+00
  rms(prec ) = 0.79447E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6527
  1.6527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17190.09155851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       147.21702882
  PAW double counting   =      1985.01657266    -1992.87629289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.40068920
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.94197262 eV

  energy without entropy =      -82.94197262  energy(sigma->0) =      -82.94197262


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




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


    POTLOK:  cpu time    0.1085: real time    0.1090
    SETDIJ:  cpu time    0.0041: real time    0.0042
     EDDAV:  cpu time    0.4391: real time    0.4405
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0293: real time    0.0293
    MIXING:  cpu time    0.0057: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.5869: real time    0.5888

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.8020942E+00  (-0.1544285E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3950005 magnetization 

 Broyden mixing:
  rms(total) = 0.30342E+00    rms(broyden)= 0.30342E+00
  rms(prec ) = 0.30833E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8000
  1.2131  2.3869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17232.54084561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.22484006
  PAW double counting   =      2902.17230395    -2910.58370570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -547.60543762
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.13987843 eV

  energy without entropy =      -82.13987843  energy(sigma->0) =      -82.13987843


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




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


    POTLOK:  cpu time    0.1145: real time    0.1152
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.4547: real time    0.4559
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0293: real time    0.0294
    MIXING:  cpu time    0.0057: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.6053: real time    0.6074

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.7551799E-01  (-0.2427468E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3957148 magnetization 

 Broyden mixing:
  rms(total) = 0.78554E-01    rms(broyden)= 0.78554E-01
  rms(prec ) = 0.82354E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7472
  1.1509  2.3188  1.7720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17252.86405819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.96595579
  PAW double counting   =      3462.96849042    -3471.56011615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -527.76759880
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06436044 eV

  energy without entropy =      -82.06436044  energy(sigma->0) =      -82.06436044


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




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


    POTLOK:  cpu time    0.1103: real time    0.1110
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.4481: real time    0.4495
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0294: real time    0.0294
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.5945: real time    0.5967

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.1084627E-01  (-0.3166238E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3945257 magnetization 

 Broyden mixing:
  rms(total) = 0.19206E-01    rms(broyden)= 0.19206E-01
  rms(prec ) = 0.25375E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6558
  2.4643  1.1062  1.1062  1.9463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17258.51931715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.95138594
  PAW double counting   =      3510.04289914    -3518.60258363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -522.11886495
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05351417 eV

  energy without entropy =      -82.05351417  energy(sigma->0) =      -82.05351417


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




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


    POTLOK:  cpu time    0.1082: real time    0.1090
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.4852: real time    0.4869
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0292: real time    0.0294
    MIXING:  cpu time    0.0058: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.6305: real time    0.6331

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.3718858E-02  (-0.2620979E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3939813 magnetization 

 Broyden mixing:
  rms(total) = 0.11239E-01    rms(broyden)= 0.11239E-01
  rms(prec ) = 0.17260E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6982
  2.3420  2.3420  1.0376  1.3846  1.3846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17263.46255893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.99481308
  PAW double counting   =      3533.35585441    -3541.91317534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.21769502
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.04979531 eV

  energy without entropy =      -82.04979531  energy(sigma->0) =      -82.04979531


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




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


    POTLOK:  cpu time    0.1086: real time    0.1092
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.4342: real time    0.4355
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0291: real time    0.0292
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    0.5801: real time    0.5821

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.2038298E-02  (-0.4031525E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3943983 magnetization 

 Broyden mixing:
  rms(total) = 0.88199E-02    rms(broyden)= 0.88199E-02
  rms(prec ) = 0.12020E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7533
  3.1062  2.5470  1.7109  1.0425  1.0565  1.0565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17270.83280923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.02197216
  PAW double counting   =      3519.54420635    -3528.09543085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -509.87866194
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.04775701 eV

  energy without entropy =      -82.04775701  energy(sigma->0) =      -82.04775701


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




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


    POTLOK:  cpu time    0.1180: real time    0.1187
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.4296: real time    0.4310
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0301: real time    0.0301
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    0.5861: real time    0.5882

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.1943894E-03  (-0.1574260E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3930514 magnetization 

 Broyden mixing:
  rms(total) = 0.45051E-02    rms(broyden)= 0.45051E-02
  rms(prec ) = 0.65778E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9256
  3.7811  2.6934  1.8969  1.8969  0.9442  1.1336  1.1336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17276.23734712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06111803
  PAW double counting   =      3524.64688166    -3533.19796129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -504.51322040
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.04756262 eV

  energy without entropy =      -82.04756262  energy(sigma->0) =      -82.04756262


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




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


    POTLOK:  cpu time    0.1092: real time    0.1098
    SETDIJ:  cpu time    0.0036: real time    0.0036
     EDDAV:  cpu time    0.3986: real time    0.4000
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0293: real time    0.0294
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.5470: real time    0.5491

 eigenvalue-minimisations  :   344
 total energy-change (2. order) :-0.1464779E-02  (-0.6113696E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927594 magnetization 

 Broyden mixing:
  rms(total) = 0.33035E-02    rms(broyden)= 0.33035E-02
  rms(prec ) = 0.40877E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0229
  5.3006  2.4909  2.3534  1.7230  0.9306  1.1440  1.1203  1.1203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17280.26648755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06591402
  PAW double counting   =      3520.48144286    -3529.02953252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -500.49333069
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.04902740 eV

  energy without entropy =      -82.04902740  energy(sigma->0) =      -82.04902740


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




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


    POTLOK:  cpu time    0.1111: real time    0.1117
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.4061: real time    0.4073
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0292: real time    0.0293
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.5538: real time    0.5557

 eigenvalue-minimisations  :   340
 total energy-change (2. order) :-0.6721300E-03  (-0.1682002E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3928635 magnetization 

 Broyden mixing:
  rms(total) = 0.14910E-02    rms(broyden)= 0.14910E-02
  rms(prec ) = 0.20418E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1649
  6.2246  2.9563  2.4107  2.0427  1.4001  1.2003  1.2003  0.9465  1.1024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17282.12738847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.07079462
  PAW double counting   =      3520.67501092    -3529.22404197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.63704113
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.04969953 eV

  energy without entropy =      -82.04969953  energy(sigma->0) =      -82.04969953


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




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


    POTLOK:  cpu time    0.1088: real time    0.1095
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.3931: real time    0.3945
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0318: real time    0.0319
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.5421: real time    0.5442

 eigenvalue-minimisations  :   324
 total energy-change (2. order) :-0.8207250E-03  (-0.9888203E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3928157 magnetization 

 Broyden mixing:
  rms(total) = 0.66945E-03    rms(broyden)= 0.66944E-03
  rms(prec ) = 0.93809E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1882
  7.0903  3.2445  2.4809  2.0678  1.6465  1.1433  1.1433  1.1694  0.9589  0.9372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.17652331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06879154
  PAW double counting   =      3520.64074147    -3529.19050246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.58599399
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05052026 eV

  energy without entropy =      -82.05052026  energy(sigma->0) =      -82.05052026


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




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


    POTLOK:  cpu time    0.1083: real time    0.1089
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.3804: real time    0.3815
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0293: real time    0.0294
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    0.5269: real time    0.5288

 eigenvalue-minimisations  :   320
 total energy-change (2. order) :-0.3319609E-03  (-0.1925879E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3928200 magnetization 

 Broyden mixing:
  rms(total) = 0.66829E-03    rms(broyden)= 0.66828E-03
  rms(prec ) = 0.80137E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3055
  7.5936  3.8737  2.4061  2.4061  1.9740  1.6659  1.1667  1.1667  1.1708  1.0046
  0.9328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.49803224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06906351
  PAW double counting   =      3520.86735302    -3529.41715670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.26504629
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05085222 eV

  energy without entropy =      -82.05085222  energy(sigma->0) =      -82.05085222


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




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


    POTLOK:  cpu time    0.1069: real time    0.1074
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.3589: real time    0.3598
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0293: real time    0.0295
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.5038: real time    0.5055

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.3761525E-03  (-0.5652980E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927763 magnetization 

 Broyden mixing:
  rms(total) = 0.27293E-03    rms(broyden)= 0.27293E-03
  rms(prec ) = 0.33748E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3070
  7.8727  4.5720  2.6120  2.6120  1.9197  1.3508  1.3508  1.1659  1.1659  0.9613
  1.0188  1.0824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.65989393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06863182
  PAW double counting   =      3521.02624758    -3529.57542143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.10375890
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05122837 eV

  energy without entropy =      -82.05122837  energy(sigma->0) =      -82.05122837


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




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


    POTLOK:  cpu time    0.1070: real time    0.1077
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.3743: real time    0.3755
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0294: real time    0.0295
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.5195: real time    0.5215

 eigenvalue-minimisations  :   312
 total energy-change (2. order) :-0.7590819E-04  (-0.6880495E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927825 magnetization 

 Broyden mixing:
  rms(total) = 0.14632E-03    rms(broyden)= 0.14631E-03
  rms(prec ) = 0.19672E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3555
  8.1560  5.0529  2.7623  2.6082  1.8765  1.8765  1.4947  1.4947  1.1671  1.1671
  0.9403  1.0125  1.0125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.72211390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06868579
  PAW double counting   =      3520.92347617    -3529.47272890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.04158993
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05130428 eV

  energy without entropy =      -82.05130428  energy(sigma->0) =      -82.05130428


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




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


    POTLOK:  cpu time    0.1081: real time    0.1087
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.3589: real time    0.3603
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0293: real time    0.0294
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.5054: real time    0.5075

 eigenvalue-minimisations  :   284
 total energy-change (2. order) :-0.5621837E-04  (-0.4861306E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927881 magnetization 

 Broyden mixing:
  rms(total) = 0.76781E-04    rms(broyden)= 0.76780E-04
  rms(prec ) = 0.11153E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3354
  8.0671  5.6398  2.9367  2.5254  2.3069  1.7193  1.5473  1.5473  1.1567  1.1567
  1.2159  0.9473  0.9648  0.9648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.75121296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06830305
  PAW double counting   =      3520.90386965    -3529.45315027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.01213646
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05136050 eV

  energy without entropy =      -82.05136050  energy(sigma->0) =      -82.05136050


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




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


    POTLOK:  cpu time    0.1087: real time    0.1093
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.3641: real time    0.3650
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0294: real time    0.0295
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.5112: real time    0.5128

 eigenvalue-minimisations  :   304
 total energy-change (2. order) :-0.1958210E-04  (-0.9669037E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927850 magnetization 

 Broyden mixing:
  rms(total) = 0.56245E-04    rms(broyden)= 0.56245E-04
  rms(prec ) = 0.80189E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4075
  8.1020  6.2306  3.6114  2.7405  2.3523  2.1498  1.7178  1.4635  1.4635  1.1558
  1.1558  1.1159  0.9521  0.9521  0.9498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.77619867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06839830
  PAW double counting   =      3520.89514031    -3529.44444013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.98724638
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05138008 eV

  energy without entropy =      -82.05138008  energy(sigma->0) =      -82.05138008


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




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


    POTLOK:  cpu time    0.1096: real time    0.1102
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.3904: real time    0.3916
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0314: real time    0.0315
    MIXING:  cpu time    0.0082: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    0.5411: real time    0.5430

 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.1972259E-04  (-0.1546503E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927860 magnetization 

 Broyden mixing:
  rms(total) = 0.72274E-04    rms(broyden)= 0.72273E-04
  rms(prec ) = 0.78232E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3576
  8.1041  6.4594  3.7847  2.8095  2.4849  2.0280  1.5314  1.5314  1.5141  1.1671
  1.1671  1.2529  0.9270  0.9765  0.9918  0.9918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.80930597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06836401
  PAW double counting   =      3520.84338906    -3529.39275572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.95405767
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05139980 eV

  energy without entropy =      -82.05139980  energy(sigma->0) =      -82.05139980


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




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


    POTLOK:  cpu time    0.1121: real time    0.1127
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3888: real time    0.3897
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0295: real time    0.0296
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    0.5386: real time    0.5403

 eigenvalue-minimisations  :   324
 total energy-change (2. order) :-0.3750334E-05  (-0.8478421E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927865 magnetization 

 Broyden mixing:
  rms(total) = 0.21205E-04    rms(broyden)= 0.21205E-04
  rms(prec ) = 0.28177E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4287
  7.8970  7.4299  4.5195  2.9836  2.5731  2.0927  2.0927  1.5499  1.4288  1.4288
  1.1679  1.1679  1.1327  0.9784  0.9257  0.9599  0.9599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.81103189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06828930
  PAW double counting   =      3520.88325815    -3529.43257393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.95231167
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05140355 eV

  energy without entropy =      -82.05140355  energy(sigma->0) =      -82.05140355


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




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


    POTLOK:  cpu time    0.1096: real time    0.1102
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.3102: real time    0.3111
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0300: real time    0.0301
    MIXING:  cpu time    0.0090: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    0.4606: real time    0.4623

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.3646728E-05  (-0.5138901E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927839 magnetization 

 Broyden mixing:
  rms(total) = 0.20507E-04    rms(broyden)= 0.20507E-04
  rms(prec ) = 0.22257E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4424
  8.0982  7.8284  4.9673  2.9736  2.6221  2.6221  1.9172  1.6422  1.4878  1.4878
  1.1621  1.1621  1.1138  0.9970  0.9272  0.9644  0.9948  0.9948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.82252501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06834182
  PAW double counting   =      3520.89783943    -3529.44714102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.94088891
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05140720 eV

  energy without entropy =      -82.05140720  energy(sigma->0) =      -82.05140720


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




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


    POTLOK:  cpu time    0.1095: real time    0.1099
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.3367: real time    0.3375
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0296: real time    0.0296
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    0.4868: real time    0.4882

 eigenvalue-minimisations  :   260
 total energy-change (2. order) :-0.1103015E-05  (-0.5738222E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927845 magnetization 

 Broyden mixing:
  rms(total) = 0.14657E-04    rms(broyden)= 0.14656E-04
  rms(prec ) = 0.15527E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4957
  8.2922  8.2922  5.3978  3.5009  2.6922  2.5357  2.0536  1.9077  1.5614  1.4438
  1.4438  1.1710  1.1710  1.0204  1.0204  0.9251  0.9598  1.0148  1.0148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.82547001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06833734
  PAW double counting   =      3520.88701534    -3529.43631377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.93794369
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05140830 eV

  energy without entropy =      -82.05140830  energy(sigma->0) =      -82.05140830


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




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


    POTLOK:  cpu time    0.1099: real time    0.1106
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.3086: real time    0.3098
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0295: real time    0.0296
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    0.4581: real time    0.4601

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.6828909E-06  (-0.9707711E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927850 magnetization 

 Broyden mixing:
  rms(total) = 0.49728E-05    rms(broyden)= 0.49727E-05
  rms(prec ) = 0.53119E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5097
  9.0161  8.1960  5.6487  3.7604  2.7218  2.4992  2.4992  1.8673  1.5034  1.5034
  1.4617  1.1875  1.1875  1.1066  1.1066  1.0926  0.9382  0.9382  0.9794  0.9794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.82817748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06834933
  PAW double counting   =      3520.88468146    -3529.43399815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.93523064
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05140899 eV

  energy without entropy =      -82.05140899  energy(sigma->0) =      -82.05140899


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




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


    POTLOK:  cpu time    0.1100: real time    0.1106
    SETDIJ:  cpu time    0.0021: real time    0.0022
     EDDAV:  cpu time    0.4756: real time    0.4794
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0295: real time    0.0297
    MIXING:  cpu time    0.0079: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    0.6253: real time    0.6299

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1340659E-06  (-0.1186087E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927849 magnetization 

 Broyden mixing:
  rms(total) = 0.18551E-05    rms(broyden)= 0.18551E-05
  rms(prec ) = 0.20036E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4992
  9.2814  8.2325  5.7986  3.9982  2.8380  2.3987  2.3987  2.0205  1.7388  1.5214
  1.5214  1.2370  1.2370  1.1511  1.1511  1.1819  0.9784  0.9714  0.9326  0.9468
  0.9468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.82765243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06834282
  PAW double counting   =      3520.88347321    -3529.43278865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.93575057
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05140912 eV

  energy without entropy =      -82.05140912  energy(sigma->0) =      -82.05140912


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




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


    POTLOK:  cpu time    0.1102: real time    0.1110
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.3229: real time    0.3248
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0297: real time    0.0298
    MIXING:  cpu time    0.0080: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    0.4728: real time    0.4758

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.4911226E-07  (-0.2810335E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927849 magnetization 

 Broyden mixing:
  rms(total) = 0.69015E-06    rms(broyden)= 0.69012E-06
  rms(prec ) = 0.76680E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4902
  9.3398  8.2965  5.8565  4.1992  2.9236  2.6188  2.4315  2.1904  1.7077  1.5994
  1.5994  1.3412  1.3412  1.1582  1.1582  1.1491  1.0570  0.9923  0.9923  0.9359
  0.9482  0.9482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.82782971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06834453
  PAW double counting   =      3520.88371373    -3529.43302810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.93557610
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05140917 eV

  energy without entropy =      -82.05140917  energy(sigma->0) =      -82.05140917


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




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


    POTLOK:  cpu time    0.1112: real time    0.1119
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3249: real time    0.3257
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0293: real time    0.0295
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    0.4758: real time    0.4775

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1947137E-07  (-0.1256348E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927849 magnetization 

 Broyden mixing:
  rms(total) = 0.84357E-06    rms(broyden)= 0.84357E-06
  rms(prec ) = 0.86827E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4678
  9.3444  8.3285  5.8791  4.3374  2.8933  2.8327  2.4708  2.0121  2.0121  1.7863
  1.5053  1.5053  1.2880  1.2880  1.1602  1.1602  1.1796  0.9677  0.9677  0.9951
  0.9831  0.9318  0.9318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.82777318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06834327
  PAW double counting   =      3520.88341131    -3529.43272559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.93563149
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05140919 eV

  energy without entropy =      -82.05140919  energy(sigma->0) =      -82.05140919


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




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


    POTLOK:  cpu time    0.1123: real time    0.1131
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.3154: real time    0.3165
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.4294: real time    0.4314

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.4998128E-08  (-0.2972931E-11)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927849 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.82771680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06834285
  PAW double counting   =      3520.88374488    -3529.43305853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.93568809
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05140919 eV

  energy without entropy =      -82.05140919  energy(sigma->0) =      -82.05140919


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




 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 -59.7778       2 -59.7785       3 -59.7783       4 -59.7788       5 -40.6258
       6 -40.6218       7 -40.6227       8 -40.6241       9 -72.5508      10 -72.5509
      11 -72.5509      12 -72.5509
 
 
 
 E-fermi :  -3.0593     XC(G=0):  -1.9616     alpha+bet : -1.6608


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7162      2.00000
      2     -21.3820      2.00000
      3     -20.6293      2.00000
      4     -20.4249      2.00000
      5     -17.2652      2.00000
      6     -15.5164      2.00000
      7     -14.8873      2.00000
      8     -13.4851      2.00000
      9     -12.6377      2.00000
     10     -12.2243      2.00000
     11     -11.0315      2.00000
     12     -11.0298      2.00000
     13      -9.9211      2.00000
     14      -9.3146      2.00000
     15      -8.4785      2.00000
     16      -7.6976      2.00000
     17      -5.1013      2.00000
     18      -4.0463      2.00000
     19      -3.7245      2.00000
     20      -3.1680      2.00000
     21       0.4788      0.00000
     22       0.5528      0.00000
     23       1.3726      0.00000
     24       1.5910      0.00000
     25       1.9566      0.00000
     26       2.3805      0.00000
     27       2.4703      0.00000
     28       2.6965      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9589      2.00000
      2     -22.7833      2.00000
      3     -20.8757      2.00000
      4     -20.3822      2.00000
      5     -17.0738      2.00000
      6     -16.6451      2.00000
      7     -14.1971      2.00000
      8     -12.5176      2.00000
      9     -12.1114      2.00000
     10     -10.8410      2.00000
     11     -10.6089      2.00000
     12     -10.5830      2.00000
     13      -9.6927      2.00000
     14      -9.4079      2.00000
     15      -9.3370      2.00000
     16      -8.4487      2.00000
     17      -4.8336      2.00000
     18      -4.6747      2.00000
     19      -4.6569      2.00000
     20      -3.7455      2.00000
     21       1.2233      0.00000
     22       1.4597      0.00000
     23       2.4087      0.00000
     24       2.5960      0.00000
     25       2.9488      0.00000
     26       3.1917      0.00000
     27       3.3176      0.00000
     28       3.4680      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.1120      2.00000
      2     -23.4079      2.00000
      3     -19.9704      2.00000
      4     -19.3577      2.00000
      5     -17.0714      2.00000
      6     -16.9342      2.00000
      7     -13.7528      2.00000
      8     -13.7239      2.00000
      9     -12.8453      2.00000
     10     -11.9868      2.00000
     11     -11.1166      2.00000
     12      -9.9538      2.00000
     13      -9.7011      2.00000
     14      -9.4272      2.00000
     15      -8.7340      2.00000
     16      -7.6641      2.00000
     17      -5.2957      2.00000
     18      -4.3164      2.00000
     19      -4.1757      2.00000
     20      -3.6794      2.00000
     21       1.0741      0.00000
     22       1.1229      0.00000
     23       2.2422      0.00000
     24       2.4530      0.00000
     25       2.5623      0.00000
     26       2.7815      0.00000
     27       3.0176      0.00000
     28       3.1891      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.3654      2.00000
      2     -22.7094      2.00000
      3     -22.2338      2.00000
      4     -20.8245      2.00000
      5     -16.5932      2.00000
      6     -14.8950      2.00000
      7     -14.7455      2.00000
      8     -12.6933      2.00000
      9     -11.9658      2.00000
     10     -11.6040      2.00000
     11     -10.9498      2.00000
     12      -9.6804      2.00000
     13      -9.5802      2.00000
     14      -9.2335      2.00000
     15      -8.6886      2.00000
     16      -8.4122      2.00000
     17      -5.3098      2.00000
     18      -5.0498      2.00000
     19      -4.8997      2.00000
     20      -4.3977      2.00000
     21       1.8750      0.00000
     22       1.8790      0.00000
     23       2.8650      0.00000
     24       3.1687      0.00000
     25       3.3300      0.00000
     26       3.4783      0.00000
     27       3.5254      0.00000
     28       3.9038      0.00000

 k-point     5 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.3655      2.00000
      2     -22.7094      2.00000
      3     -22.2338      2.00000
      4     -20.8246      2.00000
      5     -16.5929      2.00000
      6     -14.8949      2.00000
      7     -14.7460      2.00000
      8     -12.6939      2.00000
      9     -11.9656      2.00000
     10     -11.6049      2.00000
     11     -10.9480      2.00000
     12      -9.6792      2.00000
     13      -9.5799      2.00000
     14      -9.2341      2.00000
     15      -8.6892      2.00000
     16      -8.4128      2.00000
     17      -5.3112      2.00000
     18      -5.0482      2.00000
     19      -4.9010      2.00000
     20      -4.3966      2.00000
     21       1.8750      0.00000
     22       1.8787      0.00000
     23       2.8648      0.00000
     24       3.1688      0.00000
     25       3.3301      0.00000
     26       3.4783      0.00000
     27       3.5243      0.00000
     28       3.9039      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
  7.225  -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    0.0294: real time    0.0294
    FORLOC:  cpu time    0.0158: real time    0.0159
    FORNL :  cpu time    0.0346: real time    0.0348
    STRESS:  cpu time    0.1605: real time    0.1613
    FORCOR:  cpu time    0.1246: real time    0.1252
    FORHAR:  cpu time    0.0392: real time    0.0395
    MIXING:  cpu time    0.0083: real time    0.0084
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         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    0.0382: real time    0.0402

  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 17151.07762 17062.15307-16929.40297     0.01168     0.00460     0.00316
  E(xc)    -159.06939  -159.45898  -160.64265     0.00029    -0.00008     0.00078
  Local  -34708.01922-34466.66599 34637.98266    -0.05340    -0.00808    -0.04838
  n-local   -72.81538   -76.11696   -84.35663    -0.00018    -0.00015     0.00243
  augment     2.67401     3.06860     4.41132    -0.00024     0.00003    -0.00043
  Kinetic   664.25148   676.80921   723.31826    -0.00698     0.00747    -0.05041
  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      -1.34804    -1.33249    -2.20033     0.00400     0.00514    -0.03772
  in kB      -4.17631    -4.12813    -6.81675     0.01239     0.01592    -0.11685
  external pressure =       -5.04 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
 -----------------------------------------------------------------------------------------------
   -.731E+01 -.341E+02 0.301E+03   0.919E+01 0.367E+02 -.306E+03   -.176E+01 -.248E+01 0.465E+01   0.170E-06 0.111E-05 -.121E-05
   -.726E+01 0.341E+02 -.302E+03   0.914E+01 -.367E+02 0.307E+03   -.176E+01 0.248E+01 -.466E+01   0.237E-06 -.716E-06 0.211E-05
   -.730E+01 -.341E+02 -.302E+03   0.918E+01 0.367E+02 0.307E+03   -.176E+01 -.248E+01 -.466E+01   0.288E-06 0.149E-06 0.233E-05
   -.731E+01 0.342E+02 0.302E+03   0.919E+01 -.368E+02 -.307E+03   -.176E+01 0.248E+01 0.466E+01   0.691E-06 -.628E-06 -.157E-05
   -.100E+02 -.210E+02 0.179E+03   0.114E+02 0.229E+02 -.184E+03   -.150E+01 -.215E+01 0.489E+01   -.322E-07 0.102E-06 -.317E-06
   -.100E+02 0.209E+02 -.179E+03   0.114E+02 -.229E+02 0.184E+03   -.150E+01 0.214E+01 -.488E+01   -.650E-07 0.467E-07 0.208E-06
   -.100E+02 -.209E+02 -.179E+03   0.114E+02 0.229E+02 0.184E+03   -.150E+01 -.215E+01 -.488E+01   -.666E-07 -.429E-07 0.301E-06
   -.999E+01 0.209E+02 0.179E+03   0.114E+02 -.229E+02 -.184E+03   -.149E+01 0.214E+01 0.489E+01   0.556E-07 -.125E-06 -.447E-06
   0.128E+02 -.390E+02 0.330E+03   -.206E+02 0.499E+02 -.348E+03   0.773E+01 -.110E+02 0.175E+02   0.152E-06 0.674E-06 0.570E-06
   0.128E+02 0.390E+02 -.331E+03   -.205E+02 -.500E+02 0.348E+03   0.773E+01 0.110E+02 -.176E+02   0.428E-06 0.493E-06 0.967E-06
   0.128E+02 -.390E+02 -.330E+03   -.206E+02 0.500E+02 0.347E+03   0.773E+01 -.110E+02 -.175E+02   0.676E-06 -.127E-05 0.105E-05
   0.128E+02 0.390E+02 0.330E+03   -.206E+02 -.500E+02 -.348E+03   0.774E+01 0.110E+02 0.175E+02   -.590E-06 -.448E-08 0.402E-06
 -----------------------------------------------------------------------------------------------
   -.179E+02 0.183E-01 -.281E-01   0.711E-14 -.142E-13 0.568E-13   0.179E+02 -.183E-01 0.281E-01   0.194E-05 -.210E-06 0.439E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.30618      3.87654     29.52391         0.116364      0.099681     -0.305103
      0.30600      0.32863      0.72962         0.114519     -0.100544      0.310670
      2.30637      1.72224      0.72934         0.117745      0.104732      0.308821
      0.30556      2.48293     29.52288         0.115574     -0.101647     -0.301640
      2.61130      4.30467     28.53534        -0.120482     -0.169209      0.377484
      0.61257      4.21063      1.71905        -0.130236      0.167574     -0.390405
      2.61224      2.14992      1.71825        -0.128802     -0.168682     -0.384543
      0.60995      2.05639     28.53308        -0.118488      0.166223      0.387889
      0.83485      3.83389     29.60436         0.011825     -0.030062      0.178939
      2.83576      0.37109      0.64941         0.003073      0.030955     -0.183048
      0.83513      1.67963      0.64805         0.008109     -0.031333     -0.178593
      2.83535      2.52539     29.60394         0.010799      0.032312      0.179530
 -----------------------------------------------------------------------------------
    total drift:                                0.000181      0.000000     -0.000075


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.95245639 eV

  energy  without entropy=      -82.95245639  energy(sigma->0) =      -82.95245639
  enthalpy is  TOTEN    =       -82.95213361 eV   P V=        0.00032278



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


    POTLOK:  cpu time    0.1170: real time    0.1173


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


     LOOP+:  cpu time   15.8804: real time   15.9715
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    63470. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3840. kBytes
   fftplans  :       9255. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :       3752. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       17.003
                            User time (sec):       16.461
                          System time (sec):        0.542
                         Elapsed time (sec):       17.294
  
                   Maximum memory used (kb):      110152.
                   Average memory used (kb):           0.
  
                          Minor page faults:        49371
                          Major page faults:            0
                 Voluntary context switches:         4043
