 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  19:08:03
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    2 groups


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


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

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

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


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


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


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 

Automatic generation of k-mesh.
 generate k-points for:    4    3    1
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      7 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.333333  0.000000      2.000000
  0.250000  0.333333  0.000000      2.000000
  0.500000  0.333333  0.000000      2.000000
 -0.250000  0.333333  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.062483  0.000000  0.000000      2.000000
  0.124966  0.000000  0.000000      1.000000
  0.000000  0.077367  0.000000      2.000000
  0.062483  0.077367  0.000000      2.000000
  0.124966  0.077367  0.000000      2.000000
 -0.062483  0.077367  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      7   k-points in BZ     NKDIM =      7   number of bands    NBANDS=     28
   number of dos      NEDOS =    301   number of ions     NIONS =     12
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 448000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10858
   dimension x,y,z NGX =    40 NGY =   40 NGZ =  280
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=  560
   support grid    NGXF=    80 NGYF=   80 NGZF=  560
   ions per type =               4   4   4
   NGX,Y,Z   is equivalent  to a cutoff of  16.62, 15.43, 15.52 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.24, 30.87, 31.03 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

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

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

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

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

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

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

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

   TIME   =   0.40     timestep for ELM

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


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

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

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



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


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


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


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

  length of vectors
     4.001094818  4.308450695 30.000000000     0.249931593  0.232101995  0.033333333


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.083
   0.06248290  0.00000000  0.00000000       0.167
   0.12496580  0.00000000  0.00000000       0.083
   0.00000000  0.07736733  0.00000000       0.167
   0.06248290  0.07736733  0.00000000       0.167
   0.12496580  0.07736733  0.00000000       0.167
  -0.06248290  0.07736733  0.00000000       0.167
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.083
   0.25000000  0.00000000  0.00000000       0.167
   0.50000000  0.00000000  0.00000000       0.083
   0.00000000  0.33333333  0.00000000       0.167
   0.25000000  0.33333333  0.00000000       0.167
   0.50000000  0.33333333  0.00000000       0.167
  -0.25000000  0.33333333  0.00000000       0.167
 
 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 :   0.2500 0.0000 0.0000  plane waves:   26540
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:   26462
 k-point  4 :   0.0000 0.3333 0.0000  plane waves:   26620
 k-point  5 :   0.2500 0.3333 0.0000  plane waves:   26565
 k-point  6 :   0.5000 0.3333 0.0000  plane waves:   26650
 k-point  7 :  -0.2500 0.3333 0.0000  plane waves:   26565

 maximum and minimum number of plane-waves per node :      3358     3272

 maximum number of plane-waves:     26650
 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    66307. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       5148. kBytes
   fftplans  :       9255. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :       5281. 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    0.0019: real time    0.0019


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


    POTLOK:  cpu time    0.1275: real time    0.1350
    SETDIJ:  cpu time    0.0010: real time    0.0011
     EDDAV:  cpu time    0.4807: real time    0.4846
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.6095: real time    0.6211

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.4533015E+03  (-0.1695985E+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 =        -0.00000000
  eigenvalues    EBANDS =      -104.69737333
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       453.30150125 eV

  energy without entropy =      453.30150125  energy(sigma->0) =      453.30150125


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




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


     EDDAV:  cpu time    0.6877: real time    0.6897
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6878: real time    0.6899

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.4496552E+03  (-0.4336544E+03)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -554.35253358
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         3.64634099 eV

  energy without entropy =        3.64634099  energy(sigma->0) =        3.64634099


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




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


     EDDAV:  cpu time    0.5283: real time    0.5298
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.5285: real time    0.5300

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.8683462E+02  (-0.8662271E+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 =      -641.18715140
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -83.18827682 eV

  energy without entropy =      -83.18827682  energy(sigma->0) =      -83.18827682


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




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


     EDDAV:  cpu time    0.6067: real time    0.6102
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6068: real time    0.6104

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.3064756E+01  (-0.3055780E+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 =      -644.25190710
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.25303252 eV

  energy without entropy =      -86.25303252  energy(sigma->0) =      -86.25303252


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




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


     EDDAV:  cpu time    0.6730: real time    0.6750
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0381: real time    0.0385
    MIXING:  cpu time    0.0063: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.7176: real time    0.7202

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.6155831E-01  (-0.6145799E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.5583446 magnetization 

 Broyden mixing:
  rms(total) = 0.14711E+01    rms(broyden)= 0.14711E+01
  rms(prec ) = 0.15087E+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 =      -644.31346541
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.31459083 eV

  energy without entropy =      -86.31459083  energy(sigma->0) =      -86.31459083


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




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


    POTLOK:  cpu time    0.1094: real time    0.1098
    SETDIJ:  cpu time    0.0022: real time    0.0024
     EDDAV:  cpu time    0.6138: real time    0.6154
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0356: real time    0.0356
    MIXING:  cpu time    0.0061: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.7672: real time    0.7696

 eigenvalue-minimisations  :   556
 total energy-change (2. order) : 0.3373236E+01  (-0.6252397E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4295341 magnetization 

 Broyden mixing:
  rms(total) = 0.77810E+00    rms(broyden)= 0.77810E+00
  rms(prec ) = 0.79377E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6549
  1.6549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17190.09936498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       147.21742647
  PAW double counting   =      1985.38021331    -1993.24034546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39225100
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.94135517 eV

  energy without entropy =      -82.94135517  energy(sigma->0) =      -82.94135517


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




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


    POTLOK:  cpu time    0.1076: real time    0.1082
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5617: real time    0.5631
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0356: real time    0.0356
    MIXING:  cpu time    0.0056: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.7126: real time    0.7148

 eigenvalue-minimisations  :   520
 total energy-change (2. order) : 0.7981151E+00  (-0.1557587E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3942719 magnetization 

 Broyden mixing:
  rms(total) = 0.30377E+00    rms(broyden)= 0.30377E+00
  rms(prec ) = 0.30870E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8110
  1.2266  2.3955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17232.55652170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.22624815
  PAW double counting   =      2902.73613078    -2911.14938648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -547.59267728
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14324003 eV

  energy without entropy =      -82.14324003  energy(sigma->0) =      -82.14324003


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




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


    POTLOK:  cpu time    0.1079: real time    0.1084
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5772: real time    0.5789
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0355: real time    0.0356
    MIXING:  cpu time    0.0057: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.7286: real time    0.7310

 eigenvalue-minimisations  :   540
 total energy-change (2. order) : 0.7759187E-01  (-0.2352405E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3961753 magnetization 

 Broyden mixing:
  rms(total) = 0.76395E-01    rms(broyden)= 0.76395E-01
  rms(prec ) = 0.80286E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7429
  1.1731  2.3288  1.7267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17252.83089101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.96048477
  PAW double counting   =      3466.59087480    -3475.18209206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -527.79699115
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06564816 eV

  energy without entropy =      -82.06564816  energy(sigma->0) =      -82.06564816


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




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


    POTLOK:  cpu time    0.1109: real time    0.1115
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.5832: real time    0.5847
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0360: real time    0.0361
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.7380: real time    0.7401

 eigenvalue-minimisations  :   524
 total energy-change (2. order) : 0.1064059E-01  (-0.3228802E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3942940 magnetization 

 Broyden mixing:
  rms(total) = 0.20357E-01    rms(broyden)= 0.20356E-01
  rms(prec ) = 0.26284E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6628
  2.4672  1.1132  1.1132  1.9576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17258.54931988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.95432369
  PAW double counting   =      3509.69648543    -3518.25791969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -522.09154360
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05500757 eV

  energy without entropy =      -82.05500757  energy(sigma->0) =      -82.05500757


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




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


    POTLOK:  cpu time    0.1238: real time    0.1243
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.6003: real time    0.6018
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0361: real time    0.0362
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    0.7673: real time    0.7694

 eigenvalue-minimisations  :   560
 total energy-change (2. order) : 0.3820467E-02  (-0.2736338E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3939652 magnetization 

 Broyden mixing:
  rms(total) = 0.11164E-01    rms(broyden)= 0.11164E-01
  rms(prec ) = 0.17169E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6846
  2.3131  2.3131  1.0526  1.3722  1.3722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17263.56187947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.99457130
  PAW double counting   =      3533.64573799    -3542.20292845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.11965494
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05118710 eV

  energy without entropy =      -82.05118710  energy(sigma->0) =      -82.05118710


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




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


    POTLOK:  cpu time    0.1080: real time    0.1100
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5619: real time    0.5635
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0360: real time    0.0361
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.7131: real time    0.7169

 eigenvalue-minimisations  :   476
 total energy-change (2. order) : 0.1921262E-02  (-0.3470918E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3943442 magnetization 

 Broyden mixing:
  rms(total) = 0.84825E-02    rms(broyden)= 0.84824E-02
  rms(prec ) = 0.11973E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7602
  3.1377  2.5535  1.7215  1.0482  1.0501  1.0501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17270.39201984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.02005043
  PAW double counting   =      3520.42447358    -3528.97610076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.31863573
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.04926584 eV

  energy without entropy =      -82.04926584  energy(sigma->0) =      -82.04926584


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




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


    POTLOK:  cpu time    0.1092: real time    0.1097
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5714: real time    0.5729
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0354: real time    0.0355
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    0.7240: real time    0.7262

 eigenvalue-minimisations  :   504
 total energy-change (2. order) : 0.2524531E-03  (-0.1794413E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3930133 magnetization 

 Broyden mixing:
  rms(total) = 0.44175E-02    rms(broyden)= 0.44174E-02
  rms(prec ) = 0.64764E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9278
  3.8106  2.7058  1.8799  1.8799  0.9568  1.1308  1.1308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17276.37255899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06164171
  PAW double counting   =      3524.43528046    -3532.98605388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -504.38028917
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.04901338 eV

  energy without entropy =      -82.04901338  energy(sigma->0) =      -82.04901338


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




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


    POTLOK:  cpu time    0.1095: real time    0.1101
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5395: real time    0.5409
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0356: real time    0.0357
    MIXING:  cpu time    0.0060: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    0.6929: real time    0.6949

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.1432107E-02  (-0.5429413E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927740 magnetization 

 Broyden mixing:
  rms(total) = 0.31125E-02    rms(broyden)= 0.31125E-02
  rms(prec ) = 0.39321E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0380
  5.3629  2.4592  2.4592  1.7080  0.9410  1.1620  1.1058  1.1058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17280.28187137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06498249
  PAW double counting   =      3520.31196045    -3528.85971965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -500.47876389
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05044549 eV

  energy without entropy =      -82.05044549  energy(sigma->0) =      -82.05044549


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




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


    POTLOK:  cpu time    0.1098: real time    0.1103
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5391: real time    0.5407
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0355: real time    0.0355
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.6926: real time    0.6948

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.7174817E-03  (-0.1611641E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927832 magnetization 

 Broyden mixing:
  rms(total) = 0.15082E-02    rms(broyden)= 0.15082E-02
  rms(prec ) = 0.20279E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1754
  6.3612  2.9195  2.2867  2.1736  1.4223  1.1747  1.1747  0.9583  1.1074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17282.25888360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.07139498
  PAW double counting   =      3520.83434086    -3529.38345910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.50752259
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05116297 eV

  energy without entropy =      -82.05116297  energy(sigma->0) =      -82.05116297


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




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


    POTLOK:  cpu time    0.1088: real time    0.1093
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5072: real time    0.5084
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0354: real time    0.0355
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.6598: real time    0.6617

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.8018988E-03  (-0.9339041E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3928256 magnetization 

 Broyden mixing:
  rms(total) = 0.73195E-03    rms(broyden)= 0.73194E-03
  rms(prec ) = 0.98323E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2062
  7.1199  3.2992  2.4996  2.0780  1.6572  1.1429  1.1429  1.1914  0.9913  0.9392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.22628401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06821228
  PAW double counting   =      3520.33586448    -3528.88541027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.53731384
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05196487 eV

  energy without entropy =      -82.05196487  energy(sigma->0) =      -82.05196487


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




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


    POTLOK:  cpu time    0.1107: real time    0.1113
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.5027: real time    0.5039
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0355: real time    0.0356
    MIXING:  cpu time    0.0067: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.6567: real time    0.6587

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.3690104E-03  (-0.2159014E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927953 magnetization 

 Broyden mixing:
  rms(total) = 0.64977E-03    rms(broyden)= 0.64977E-03
  rms(prec ) = 0.77364E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2702
  7.5634  3.7440  2.4190  2.4190  1.8078  1.5793  1.1663  1.1663  0.9332  1.0868
  1.0868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.55366987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06893891
  PAW double counting   =      3520.88043372    -3529.43016177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.21084136
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05233388 eV

  energy without entropy =      -82.05233388  energy(sigma->0) =      -82.05233388


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




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


    POTLOK:  cpu time    0.1068: real time    0.1073
    SETDIJ:  cpu time    0.0117: real time    0.0117
     EDDAV:  cpu time    0.4806: real time    0.4821
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0357: real time    0.0358
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    0.6419: real time    0.6440

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3193946E-03  (-0.4167224E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927513 magnetization 

 Broyden mixing:
  rms(total) = 0.22769E-03    rms(broyden)= 0.22769E-03
  rms(prec ) = 0.31115E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3315
  7.8859  4.7422  2.7018  2.5177  1.9639  1.3638  1.3638  1.1541  1.1541  0.9505
  1.0899  1.0899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.68185125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06847759
  PAW double counting   =      3520.84970783    -3529.39887344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.08308049
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05265328 eV

  energy without entropy =      -82.05265328  energy(sigma->0) =      -82.05265328


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




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


    POTLOK:  cpu time    0.1073: real time    0.1078
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.5309: real time    0.5346
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0375: real time    0.0376
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    0.6857: real time    0.6900

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1024000E-03  (-0.1042096E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927585 magnetization 

 Broyden mixing:
  rms(total) = 0.13390E-03    rms(broyden)= 0.13390E-03
  rms(prec ) = 0.18374E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3363
  8.1017  5.1295  2.8221  2.5800  1.8370  1.8370  1.3770  1.3770  1.1442  1.1442
  1.0994  0.9298  0.9922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.76401744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06859295
  PAW double counting   =      3520.90612277    -3529.45532240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.00109805
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05275568 eV

  energy without entropy =      -82.05275568  energy(sigma->0) =      -82.05275568


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




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


    POTLOK:  cpu time    0.1126: real time    0.1131
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.4960: real time    0.4973
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0357: real time    0.0358
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    0.6521: real time    0.6540

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.4795412E-04  (-0.3653902E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927585 magnetization 

 Broyden mixing:
  rms(total) = 0.94194E-04    rms(broyden)= 0.94193E-04
  rms(prec ) = 0.12600E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3613
  8.0402  5.7868  2.9957  2.5467  2.2953  1.9001  1.5727  1.3053  1.3053  1.1579
  1.1579  0.9355  1.0291  1.0291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.78794913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06826089
  PAW double counting   =      3520.82621406    -3529.37539177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.97690418
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05280363 eV

  energy without entropy =      -82.05280363  energy(sigma->0) =      -82.05280363


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




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


    POTLOK:  cpu time    0.1086: real time    0.1092
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.4968: real time    0.4982
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0356: real time    0.0357
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    0.6502: real time    0.6523

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.2673515E-04  (-0.1708369E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927639 magnetization 

 Broyden mixing:
  rms(total) = 0.45672E-04    rms(broyden)= 0.45672E-04
  rms(prec ) = 0.67592E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3879
  8.1493  6.1437  3.5397  2.7978  2.4515  1.9981  1.5602  1.4014  1.4014  1.1546
  1.1546  1.1465  0.9461  0.9865  0.9865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.82201886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06823185
  PAW double counting   =      3520.81811984    -3529.36737914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.94275054
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05283037 eV

  energy without entropy =      -82.05283037  energy(sigma->0) =      -82.05283037


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




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


    POTLOK:  cpu time    0.1093: real time    0.1098
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.4602: real time    0.4614
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0355: real time    0.0356
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    0.6140: real time    0.6158

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1420106E-04  (-0.8351331E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927628 magnetization 

 Broyden mixing:
  rms(total) = 0.36585E-04    rms(broyden)= 0.36585E-04
  rms(prec ) = 0.45461E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4415
  8.1210  6.8563  4.2536  2.8453  2.4885  2.0319  2.0319  1.5586  1.2993  1.2993
  1.1579  1.1579  1.0360  1.0360  0.9562  0.9344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84152258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06815895
  PAW double counting   =      3520.80080424    -3529.35006875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92318292
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05284457 eV

  energy without entropy =      -82.05284457  energy(sigma->0) =      -82.05284457


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




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


    POTLOK:  cpu time    0.1095: real time    0.1100
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.4254: real time    0.4264
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0355: real time    0.0356
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    0.5796: real time    0.5813

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.5462337E-05  (-0.1056121E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927594 magnetization 

 Broyden mixing:
  rms(total) = 0.20275E-04    rms(broyden)= 0.20275E-04
  rms(prec ) = 0.24505E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4668
  7.7321  7.7321  4.6571  2.9674  2.5403  2.5403  1.9144  1.4265  1.4265  1.3611
  1.3611  1.1678  1.1678  1.0213  1.0213  0.9651  0.9326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.85459774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06819859
  PAW double counting   =      3520.82425847    -3529.37349352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.91018232
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05285003 eV

  energy without entropy =      -82.05285003  energy(sigma->0) =      -82.05285003


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




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


    POTLOK:  cpu time    0.1095: real time    0.1101
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4273: real time    0.4286
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0355: real time    0.0356
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    0.5819: real time    0.5840

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.2482430E-05  (-0.2393250E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927604 magnetization 

 Broyden mixing:
  rms(total) = 0.93100E-05    rms(broyden)= 0.93099E-05
  rms(prec ) = 0.11168E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4801
  8.2522  7.8051  5.1467  3.1200  2.6212  2.6212  1.8849  1.8849  1.3621  1.3041
  1.3041  1.1581  1.1581  1.0614  1.0614  0.9332  0.9815  0.9815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.86335138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06822881
  PAW double counting   =      3520.82671584    -3529.37595507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.90145719
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05285251 eV

  energy without entropy =      -82.05285251  energy(sigma->0) =      -82.05285251


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




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


    POTLOK:  cpu time    0.1173: real time    0.1178
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.4157: real time    0.4167
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0355: real time    0.0356
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    0.5770: real time    0.5788

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.7847584E-06  (-0.4166019E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927606 magnetization 

 Broyden mixing:
  rms(total) = 0.53274E-05    rms(broyden)= 0.53273E-05
  rms(prec ) = 0.62561E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5311
  8.4406  8.4406  5.4848  3.7067  2.7545  2.3615  2.3615  1.8753  1.3825  1.3825
  1.3284  1.1849  1.1849  1.1161  1.1161  0.9280  0.9808  1.0350  1.0261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.86455601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06821642
  PAW double counting   =      3520.82244639    -3529.37168607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.90024052
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05285330 eV

  energy without entropy =      -82.05285330  energy(sigma->0) =      -82.05285330


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




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


    POTLOK:  cpu time    0.1101: real time    0.1106
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.4010: real time    0.4019
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0356: real time    0.0356
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    0.5563: real time    0.5580

 eigenvalue-minimisations  :   316
 total energy-change (2. order) :-0.4320032E-06  (-0.3725449E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927605 magnetization 

 Broyden mixing:
  rms(total) = 0.30025E-05    rms(broyden)= 0.30025E-05
  rms(prec ) = 0.32528E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5332
  9.0520  8.2927  5.6989  3.9121  2.8048  2.4902  2.3355  1.8120  1.8120  1.4497
  1.4497  1.1666  1.1666  1.1598  1.1598  1.0414  1.0414  0.9433  0.9375  0.9375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.86519770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06821770
  PAW double counting   =      3520.82399666    -3529.37323679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.89960008
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05285373 eV

  energy without entropy =      -82.05285373  energy(sigma->0) =      -82.05285373


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




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


    POTLOK:  cpu time    0.1103: real time    0.1109
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4109: real time    0.4137
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0354: real time    0.0355
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    0.5668: real time    0.5703

 eigenvalue-minimisations  :   344
 total energy-change (2. order) :-0.1043668E-06  (-0.6292640E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927604 magnetization 

 Broyden mixing:
  rms(total) = 0.16683E-05    rms(broyden)= 0.16682E-05
  rms(prec ) = 0.17876E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5249
  9.2930  8.2636  5.8198  4.0760  2.8307  2.5280  2.2563  2.2563  1.5765  1.5765
  1.5540  1.2456  1.2456  1.1640  1.1640  1.2345  1.0327  1.0327  0.9392  0.9672
  0.9672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.86535660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06821857
  PAW double counting   =      3520.82076798    -3529.37000846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.89944181
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05285383 eV

  energy without entropy =      -82.05285383  energy(sigma->0) =      -82.05285383


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




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


    POTLOK:  cpu time    0.1109: real time    0.1114
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.4598: real time    0.4611
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0354: real time    0.0355
    MIXING:  cpu time    0.0080: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    0.6163: real time    0.6183

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.3897094E-07  (-0.2533507E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927606 magnetization 

 Broyden mixing:
  rms(total) = 0.97796E-06    rms(broyden)= 0.97794E-06
  rms(prec ) = 0.10242E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5012
  9.3241  8.3187  5.8458  4.2482  2.7729  2.7729  2.5685  1.9165  1.7663  1.7663
  1.4848  1.4848  1.2539  1.2539  1.1678  1.1678  1.0662  0.9361  0.9934  0.9934
  0.9624  0.9624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.86524097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06821348
  PAW double counting   =      3520.82077017    -3529.37001087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.89955217
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05285387 eV

  energy without entropy =      -82.05285387  energy(sigma->0) =      -82.05285387


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




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


    POTLOK:  cpu time    0.1113: real time    0.1119
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.4280: real time    0.4291
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0355: real time    0.0356
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    0.5853: real time    0.5871

 eigenvalue-minimisations  :   356
 total energy-change (2. order) :-0.1174976E-07  (-0.7095435E-11)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927605 magnetization 

 Broyden mixing:
  rms(total) = 0.38975E-06    rms(broyden)= 0.38972E-06
  rms(prec ) = 0.41175E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4683
  9.4030  8.2857  5.8873  4.3138  3.1444  2.6618  2.4090  2.0760  2.0760  1.5452
  1.5452  1.2775  1.2775  1.3542  1.1742  1.1742  1.1573  1.1075  1.1075  0.9826
  0.9826  0.9344  0.8936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.86518066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06821374
  PAW double counting   =      3520.82074863    -3529.36998959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.89961249
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05285388 eV

  energy without entropy =      -82.05285388  energy(sigma->0) =      -82.05285388


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




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


    POTLOK:  cpu time    0.1152: real time    0.1158
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.4097: real time    0.4107
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.5258: real time    0.5274

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.3980858E-08  (-0.1956361E-11)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927605 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.86521157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06821461
  PAW double counting   =      3520.82057985    -3529.36982072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.89958254
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05285389 eV

  energy without entropy =      -82.05285389  energy(sigma->0) =      -82.05285389


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




 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 -59.7771       2 -59.7778       3 -59.7775       4 -59.7781       5 -40.6247
       6 -40.6207       7 -40.6216       8 -40.6231       9 -72.5500      10 -72.5501
      11 -72.5500      12 -72.5501
 
 
 
 E-fermi :  -3.0457     XC(G=0):  -1.9606     alpha+bet : -1.6608


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7155      2.00000
      2     -21.3811      2.00000
      3     -20.6285      2.00000
      4     -20.4243      2.00000
      5     -17.2641      2.00000
      6     -15.5156      2.00000
      7     -14.8866      2.00000
      8     -13.4842      2.00000
      9     -12.6367      2.00000
     10     -12.2232      2.00000
     11     -11.0304      2.00000
     12     -11.0287      2.00000
     13      -9.9201      2.00000
     14      -9.3137      2.00000
     15      -8.4776      2.00000
     16      -7.6966      2.00000
     17      -5.1002      2.00000
     18      -4.0451      2.00000
     19      -3.7235      2.00000
     20      -3.1670      2.00000
     21       0.4805      0.00000
     22       0.5546      0.00000
     23       1.3726      0.00000
     24       1.5915      0.00000
     25       1.9575      0.00000
     26       2.3819      0.00000
     27       2.4713      0.00000
     28       2.6974      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2880      2.00000
      2     -22.0697      2.00000
      3     -21.0804      2.00000
      4     -20.4535      2.00000
      5     -16.6636      2.00000
      6     -16.1327      2.00000
      7     -15.1881      2.00000
      8     -12.8572      2.00000
      9     -12.3052      2.00000
     10     -10.8858      2.00000
     11     -10.7131      2.00000
     12     -10.2803      2.00000
     13      -9.8603      2.00000
     14      -9.8404      2.00000
     15      -9.1416      2.00000
     16      -8.1829      2.00000
     17      -4.8506      2.00000
     18      -4.5154      2.00000
     19      -4.3436      2.00000
     20      -3.5192      2.00000
     21       0.8809      0.00000
     22       1.0539      0.00000
     23       1.9548      0.00000
     24       2.1558      0.00000
     25       2.5114      0.00000
     26       2.8908      0.00000
     27       3.2333      0.00000
     28       3.4434      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0310      2.00000
      2     -24.0301      2.00000
      3     -20.4733      2.00000
      4     -20.4718      2.00000
      5     -17.2900      2.00000
      6     -17.2869      2.00000
      7     -12.4801      2.00000
      8     -12.4774      2.00000
      9     -11.6818      2.00000
     10     -11.6803      2.00000
     11     -10.8671      2.00000
     12     -10.8659      2.00000
     13      -9.1134      2.00000
     14      -9.1119      2.00000
     15      -9.0008      2.00000
     16      -8.9995      2.00000
     17      -5.0998      2.00000
     18      -5.0951      2.00000
     19      -4.2059      2.00000
     20      -4.2030      2.00000
     21       2.1897      0.00000
     22       2.1901      0.00000
     23       2.6297      0.00000
     24       2.6313      0.00000
     25       3.1523      0.00000
     26       3.1526      0.00000
     27       3.7066      0.00000
     28       3.7067      0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.1112      2.00000
      2     -23.4070      2.00000
      3     -19.9698      2.00000
      4     -19.3568      2.00000
      5     -17.0703      2.00000
      6     -16.9334      2.00000
      7     -13.7518      2.00000
      8     -13.7230      2.00000
      9     -12.8445      2.00000
     10     -11.9859      2.00000
     11     -11.1157      2.00000
     12      -9.9529      2.00000
     13      -9.7000      2.00000
     14      -9.4262      2.00000
     15      -8.7331      2.00000
     16      -7.6631      2.00000
     17      -5.2946      2.00000
     18      -4.3153      2.00000
     19      -4.1746      2.00000
     20      -3.6783      2.00000
     21       1.0756      0.00000
     22       1.1243      0.00000
     23       2.2425      0.00000
     24       2.4537      0.00000
     25       2.5636      0.00000
     26       2.7825      0.00000
     27       3.0183      0.00000
     28       3.1891      0.00000

 k-point     5 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.6896      2.00000
      2     -23.0111      2.00000
      3     -21.5413      2.00000
      4     -20.2822      2.00000
      5     -16.8288      2.00000
      6     -15.5226      2.00000
      7     -14.1488      2.00000
      8     -12.8503      2.00000
      9     -12.2573      2.00000
     10     -11.9784      2.00000
     11     -11.3603      2.00000
     12      -9.7517      2.00000
     13      -9.4229      2.00000
     14      -9.2952      2.00000
     15      -8.7119      2.00000
     16      -8.0525      2.00000
     17      -5.3565      2.00000
     18      -4.7814      2.00000
     19      -4.6157      2.00000
     20      -4.1248      2.00000
     21       1.5227      0.00000
     22       1.5393      0.00000
     23       2.7889      0.00000
     24       2.9677      0.00000
     25       2.9823      0.00000
     26       3.0463      0.00000
     27       3.1875      0.00000
     28       3.6010      0.00000

 k-point     6 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -23.4534      2.00000
      2     -23.4526      2.00000
      3     -21.8763      2.00000
      4     -21.8762      2.00000
      5     -15.8169      2.00000
      6     -15.8161      2.00000
      7     -13.7483      2.00000
      8     -13.7472      2.00000
      9     -10.7533      2.00000
     10     -10.7518      2.00000
     11     -10.4405      2.00000
     12     -10.4393      2.00000
     13      -9.2360      2.00000
     14      -9.2343      2.00000
     15      -8.9724      2.00000
     16      -8.9713      2.00000
     17      -5.2894      2.00000
     18      -5.2862      2.00000
     19      -4.9644      2.00000
     20      -4.9629      2.00000
     21       2.8110      0.00000
     22       2.8127      0.00000
     23       2.8762      0.00000
     24       2.8768      0.00000
     25       3.6411      0.00000
     26       3.6416      0.00000
     27       4.2073      0.00000
     28       4.2084      0.00000

 k-point     7 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.6896      2.00000
      2     -23.0111      2.00000
      3     -21.5413      2.00000
      4     -20.2823      2.00000
      5     -16.8285      2.00000
      6     -15.5226      2.00000
      7     -14.1495      2.00000
      8     -12.8506      2.00000
      9     -12.2581      2.00000
     10     -11.9784      2.00000
     11     -11.3582      2.00000
     12      -9.7501      2.00000
     13      -9.4233      2.00000
     14      -9.2963      2.00000
     15      -8.7119      2.00000
     16      -8.0529      2.00000
     17      -5.3579      2.00000
     18      -4.7802      2.00000
     19      -4.6167      2.00000
     20      -4.1239      2.00000
     21       1.5224      0.00000
     22       1.5393      0.00000
     23       2.7890      0.00000
     24       2.9680      0.00000
     25       2.9818      0.00000
     26       3.0464      0.00000
     27       3.1865      0.00000
     28       3.6003      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 -19.168  -0.013   0.005
 -0.015  -0.020   0.006   8.682   0.004  -0.013 -19.146  -0.008
  0.006   0.007  -0.003   0.004   8.695   0.005  -0.008 -19.173
 total augmentation occupancy for first ion, spin component:           1
  7.224  -3.190  -0.097   0.074  -0.009  -0.026   0.030  -0.007
 -3.190   1.508   0.095  -0.116   0.034   0.018  -0.023   0.006
 -0.097   0.095   1.504  -0.067   0.009   0.135   0.003  -0.003
  0.074  -0.116  -0.067   1.576  -0.049   0.003   0.127   0.002
 -0.009   0.034   0.009  -0.049   1.473  -0.003   0.002   0.135
 -0.026   0.018   0.135   0.003  -0.003   0.014   0.001  -0.001
  0.030  -0.023   0.003   0.127   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.135  -0.001   0.001   0.014


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


    CHARGE:  cpu time    0.0356: real time    0.0357
    FORLOC:  cpu time    0.0157: real time    0.0158
    FORNL :  cpu time    0.0443: real time    0.0446
    STRESS:  cpu time    0.2093: real time    0.2100
    FORCOR:  cpu time    0.1253: real time    0.1259
    FORHAR:  cpu time    0.0393: real time    0.0394
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0001: real time    0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.90105

 E6    (eV) :    -0.6525
 E8    (eV) :    -0.2485
 % E8        : 27.58
    FORVDW:  cpu time    0.0380: real time    0.0398

  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 17151.12823 17062.18490-16929.44796     0.01168     0.00460     0.00315
  E(xc)    -159.06847  -159.45884  -160.64238     0.00029    -0.00008     0.00078
  Local  -34708.09601-34466.67832 34638.03230    -0.05339    -0.00811    -0.04833
  n-local   -72.81443   -76.11332   -84.35550    -0.00017    -0.00015     0.00244
  augment     2.67479     3.06807     4.41123    -0.00024     0.00003    -0.00043
  Kinetic   664.17515   676.85016   723.33531    -0.00701     0.00749    -0.05042
  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      -1.44789    -1.26878    -2.17732     0.00398     0.00513    -0.03769
  in kB      -4.48565    -3.93076    -6.74546     0.01233     0.01590    -0.11677
  external pressure =       -5.05 kB  Pullay stress =        0.00 kB


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

  length of vectors
     4.001094818  4.308450695 30.000000000     0.249931593  0.232101995  0.033333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.732E+01 -.341E+02 0.301E+03   0.919E+01 0.367E+02 -.306E+03   -.176E+01 -.248E+01 0.466E+01   0.260E-06 -.828E-06 -.899E-06
   -.727E+01 0.341E+02 -.302E+03   0.914E+01 -.367E+02 0.307E+03   -.176E+01 0.248E+01 -.466E+01   -.302E-06 0.137E-06 0.881E-06
   -.731E+01 -.341E+02 -.302E+03   0.918E+01 0.367E+02 0.307E+03   -.176E+01 -.248E+01 -.466E+01   0.266E-06 0.629E-07 0.505E-06
   -.732E+01 0.342E+02 0.302E+03   0.919E+01 -.368E+02 -.307E+03   -.176E+01 0.248E+01 0.466E+01   -.901E-06 0.208E-06 -.106E-05
   -.100E+02 -.210E+02 0.179E+03   0.114E+02 0.229E+02 -.184E+03   -.150E+01 -.215E+01 0.489E+01   -.100E-07 -.104E-06 -.168E-06
   -.100E+02 0.209E+02 -.179E+03   0.114E+02 -.229E+02 0.184E+03   -.150E+01 0.214E+01 -.488E+01   -.100E-06 0.129E-06 0.247E-07
   -.100E+02 -.209E+02 -.179E+03   0.114E+02 0.229E+02 0.184E+03   -.150E+01 -.215E+01 -.488E+01   0.491E-08 -.575E-07 0.178E-06
   -.999E+01 0.209E+02 0.179E+03   0.114E+02 -.229E+02 -.184E+03   -.149E+01 0.214E+01 0.489E+01   -.752E-07 0.876E-07 -.135E-06
   0.128E+02 -.390E+02 0.330E+03   -.206E+02 0.499E+02 -.348E+03   0.774E+01 -.110E+02 0.175E+02   -.466E-06 0.420E-06 -.137E-05
   0.128E+02 0.390E+02 -.331E+03   -.205E+02 -.500E+02 0.348E+03   0.774E+01 0.110E+02 -.176E+02   0.560E-06 -.457E-06 0.207E-05
   0.128E+02 -.390E+02 -.330E+03   -.206E+02 0.500E+02 0.347E+03   0.774E+01 -.110E+02 -.175E+02   -.660E-06 -.612E-06 0.172E-05
   0.128E+02 0.390E+02 0.330E+03   -.206E+02 -.500E+02 -.348E+03   0.775E+01 0.110E+02 0.176E+02   0.484E-07 0.101E-06 -.220E-05
 -----------------------------------------------------------------------------------------------
   -.179E+02 0.183E-01 -.281E-01   0.711E-14 -.142E-13 0.568E-13   0.179E+02 -.183E-01 0.280E-01   -.138E-05 -.914E-06 -.444E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.30618      3.87654     29.52391         0.105142      0.102561     -0.309225
      0.30600      0.32863      0.72962         0.103270     -0.103431      0.314789
      2.30637      1.72224      0.72934         0.106508      0.107621      0.312928
      0.30556      2.48293     29.52288         0.104342     -0.104538     -0.305774
      2.61130      4.30467     28.53534        -0.119453     -0.169246      0.378134
      0.61257      4.21063      1.71905        -0.129200      0.167605     -0.391055
      2.61224      2.14992      1.71825        -0.127763     -0.168717     -0.385189
      0.60995      2.05639     28.53308        -0.117463      0.166259      0.388542
      0.83485      3.83389     29.60436         0.022021     -0.024285      0.170676
      2.83576      0.37109      0.64941         0.013284      0.025179     -0.174767
      0.83513      1.67963      0.64805         0.018315     -0.025556     -0.170313
      2.83535      2.52539     29.60394         0.020997      0.026549      0.171254
 -----------------------------------------------------------------------------------
    total drift:                                0.000181      0.000000     -0.000074


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.95390109 eV

  energy  without entropy=      -82.95390109  energy(sigma->0) =      -82.95390109
  enthalpy is  TOTEN    =       -82.95357831 eV   P V=        0.00032278



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


    POTLOK:  cpu time    0.1173: real time    0.1176


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


     LOOP+:  cpu time   19.4899: real time   19.5758
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    66307. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       5148. kBytes
   fftplans  :       9255. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :       5281. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       20.709
                            User time (sec):       20.162
                          System time (sec):        0.548
                         Elapsed time (sec):       20.922
  
                   Maximum memory used (kb):      113260.
                   Average memory used (kb):           0.
  
                          Minor page faults:        44623
                          Major page faults:            0
                 Voluntary context switches:         1270
