 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.27  11:12:40
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    2 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.010  0.584-   3 1.13   6 1.46   6 1.46   5 1.49
   2  0.500  0.990  0.084-   4 1.13   5 1.46   5 1.46   6 1.49
   3  0.000  0.037  0.649-   1 1.13
   4  0.500  0.963  0.149-   2 1.13
   5  0.000  0.007  0.215-   2 1.46   2 1.46   1 1.49
   6  0.500  0.993  0.715-   1 1.46   1 1.46   2 1.49
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     2.3795399666
 B/A-ratio  =     1.6892172086
 C/A-ratio  =    16.8099719111
  
  Lattice vectors:
  
 A1 = (  -2.3795399666,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0195598602)
 A3 = (   0.0000000000, -40.0000000000,   0.0000000000)


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

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


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

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations

 
 

Automatic generation of k-mesh.
 generate k-points for:    7    1    4
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3    -1.000000   180.000000     0.000000     1.000000     0.000000    -0.500000     0.000000    -0.500000
    4     1.000000   180.000000     0.000000     0.000000     1.000000    -0.500000     0.000000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     12 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.142857  0.000000  0.000000      2.000000
  0.285714  0.000000  0.000000      2.000000
  0.428571  0.000000  0.000000      2.000000
  0.000000  0.000000  0.250000      2.000000
  0.142857  0.000000  0.250000      4.000000
  0.285714  0.000000  0.250000      4.000000
  0.428571  0.000000  0.250000      4.000000
  0.000000  0.000000  0.500000      1.000000
  0.142857  0.000000  0.500000      2.000000
  0.285714  0.000000  0.500000      2.000000
  0.428571  0.000000  0.500000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.060036  0.000000  0.000000      2.000000
  0.120071  0.000000  0.000000      2.000000
  0.180107  0.000000  0.000000      2.000000
  0.000000  0.000000  0.062196      2.000000
  0.060036  0.000000  0.062196      4.000000
  0.120071  0.000000  0.062196      4.000000
  0.180107  0.000000  0.062196      4.000000
  0.000000  0.000000  0.124392      1.000000
  0.060036  0.000000  0.124392      2.000000
  0.120071  0.000000  0.124392      2.000000
  0.180107  0.000000  0.124392      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     12   k-points in BZ     NKDIM =     12   number of bands    NBANDS=     14
   number of dos      NEDOS =    301   number of ions     NIONS =      6
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 362880
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11870
   dimension x,y,z NGX =    24 NGY =  378 NGZ =   40
   dimension x,y,z NGXF=    48 NGYF=  756 NGZF=   80
   support grid    NGXF=    48 NGYF=  756 NGZF=   80
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.77, 15.71, 16.54 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.54, 31.42, 33.09 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

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

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.   5.49 92.25  9.27*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-07   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-06   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.129E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      20.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.18E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      63.76       430.31
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.612126  1.156751  5.098083  0.374699
  Thomas-Fermi vector in A             =   1.668301
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            4
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      800.00
  volume of cell :      382.59
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 40.000000000  0.000000000     0.000000000  0.025000000  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 40.000000000  4.019559860     0.420249298  0.025000000  0.248783458


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.036
   0.06003561  0.00000000  0.00000000       0.071
   0.12007123  0.00000000  0.00000000       0.071
   0.18010684  0.00000000  0.00000000       0.071
   0.00000000  0.00000000  0.06219586       0.071
   0.06003561  0.00000000  0.06219586       0.143
   0.12007123  0.00000000  0.06219586       0.143
   0.18010684  0.00000000  0.06219586       0.143
   0.00000000  0.00000000  0.12439173       0.036
   0.06003561  0.00000000  0.12439173       0.071
   0.12007123  0.00000000  0.12439173       0.071
   0.18010684  0.00000000  0.12439173       0.071
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.036
   0.14285714  0.00000000  0.00000000       0.071
   0.28571429  0.00000000  0.00000000       0.071
   0.42857143  0.00000000  0.00000000       0.071
   0.00000000  0.00000000  0.25000000       0.071
   0.14285714  0.00000000  0.25000000       0.143
   0.28571429  0.00000000  0.25000000       0.143
   0.42857143  0.00000000  0.25000000       0.143
   0.00000000  0.00000000  0.50000000       0.036
   0.14285714  0.00000000  0.50000000       0.071
   0.28571429  0.00000000  0.50000000       0.071
   0.42857143  0.00000000  0.50000000       0.071
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00961070  0.58353001
   0.50000000  0.99038930  0.08353001
   0.00000000  0.03697825  0.64862001
   0.50000000  0.96302175  0.14862001
   0.00000000  0.00711317  0.21475001
   0.50000000  0.99288683  0.71474999
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.38442790  2.34553380
   1.18976998 39.61557210  0.33575387
   0.00000000  1.47913011  2.60716695
   1.18976998 38.52086989  0.59738702
   0.00000000  0.28452668  0.86320051
   1.18976998 39.71547332  2.87298038
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   19789
 k-point  2 :   0.1429 0.0000 0.0000  plane waves:   19757
 k-point  3 :   0.2857 0.0000 0.0000  plane waves:   19669
 k-point  4 :   0.4286 0.0000 0.0000  plane waves:   19609
 k-point  5 :   0.0000 0.0000 0.2500  plane waves:   19717
 k-point  6 :   0.1429 0.0000 0.2500  plane waves:   19698
 k-point  7 :   0.2857 0.0000 0.2500  plane waves:   19653
 k-point  8 :   0.4286 0.0000 0.2500  plane waves:   19533
 k-point  9 :   0.0000 0.0000 0.5000  plane waves:   19758
 k-point 10 :   0.1429 0.0000 0.5000  plane waves:   19734
 k-point 11 :   0.2857 0.0000 0.5000  plane waves:   19654
 k-point 12 :   0.4286 0.0000 0.5000  plane waves:   19522

 maximum and minimum number of plane-waves per node :      2490     2425

 maximum number of plane-waves:     19789
 maximum index in each direction: 
   IXMAX=    5   IYMAX=   92   IZMAX=    9
   IXMIN=   -5   IYMIN=  -92   IZMIN=   -9


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0    60649. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       5976. kBytes
   fftplans  :       7648. kBytes
   grid      :      13665. kBytes
   one-center:          3. kBytes
   wavefun   :       3357. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY =185   NGZ = 19
  (NGX  = 48   NGY  =756   NGZ  = 80)
  gives a total of  38665 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      20.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          814 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.244
 Maximum number of real-space cells 7x 1x 5
 Maximum number of reciprocal cells 1x13x 2

    FEWALD:  cpu time    0.0014: real time    0.0015


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


    POTLOK:  cpu time    0.1073: real time    0.1144
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.3129: real time    0.3152
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4220: real time    0.4315

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.2139447E+03  (-0.7966212E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.65482733
  Ewald energy   TEWEN  =     10478.59835970
  -Hartree energ DENC   =    -11110.89332335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22946822
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00040299
  eigenvalues    EBANDS =       -75.48235695
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       213.94465286 eV

  energy without entropy =      213.94505585  energy(sigma->0) =      213.94485436


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




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


     EDDAV:  cpu time    0.4283: real time    0.4294
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.4284: real time    0.4295

 eigenvalue-minimisations  :   632
 total energy-change (2. order) :-0.2181000E+03  (-0.1951662E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.65482733
  Ewald energy   TEWEN  =     10478.59835970
  -Hartree energ DENC   =    -11110.89332335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22946822
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -293.58274551
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.15533271 eV

  energy without entropy =       -4.15533271  energy(sigma->0) =       -4.15533271


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




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


     EDDAV:  cpu time    0.3326: real time    0.3336
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3327: real time    0.3337

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3766386E+02  (-0.3760743E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.65482733
  Ewald energy   TEWEN  =     10478.59835970
  -Hartree energ DENC   =    -11110.89332335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22946822
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -331.24660484
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.81919203 eV

  energy without entropy =      -41.81919203  energy(sigma->0) =      -41.81919203


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




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


     EDDAV:  cpu time    0.3315: real time    0.3324
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3316: real time    0.3326

 eigenvalue-minimisations  :   450
 total energy-change (2. order) :-0.1151955E+01  (-0.1148022E+01)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.65482733
  Ewald energy   TEWEN  =     10478.59835970
  -Hartree energ DENC   =    -11110.89332335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22946822
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -332.39855974
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.97114693 eV

  energy without entropy =      -42.97114693  energy(sigma->0) =      -42.97114693


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




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


     EDDAV:  cpu time    0.3466: real time    0.3477
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0616: real time    0.0620
    MIXING:  cpu time    0.0051: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.4135: real time    0.4154

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.2467928E-01  (-0.2465351E-01)
 number of electron      20.0000000 magnetization 
 augmentation part        0.7700853 magnetization 

 Broyden mixing:
  rms(total) = 0.10398E+01    rms(broyden)= 0.10397E+01
  rms(prec ) = 0.10545E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.65482733
  Ewald energy   TEWEN  =     10478.59835970
  -Hartree energ DENC   =    -11110.89332335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22946822
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -332.42323902
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.99582621 eV

  energy without entropy =      -42.99582621  energy(sigma->0) =      -42.99582621


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




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


    POTLOK:  cpu time    0.0950: real time    0.0954
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.3664: real time    0.3673
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0569: real time    0.0571
    MIXING:  cpu time    0.0051: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    0.5254: real time    0.5270

 eigenvalue-minimisations  :   500
 total energy-change (2. order) : 0.1643235E+01  (-0.3174757E+00)
 number of electron      20.0000000 magnetization 
 augmentation part        0.7054380 magnetization 

 Broyden mixing:
  rms(total) = 0.55221E+00    rms(broyden)= 0.55221E+00
  rms(prec ) = 0.55832E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6427
  1.6427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.65482733
  Ewald energy   TEWEN  =     10478.59835970
  -Hartree energ DENC   =    -11136.98210619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.52971604
  PAW double counting   =       988.60044919     -992.52002931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -305.61042407
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.35259104 eV

  energy without entropy =      -41.35259104  energy(sigma->0) =      -41.35259104


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




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


    POTLOK:  cpu time    0.0928: real time    0.0933
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3363: real time    0.3372
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0650: real time    0.0651
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.5016: real time    0.5032

 eigenvalue-minimisations  :   468
 total energy-change (2. order) : 0.3932193E+00  (-0.7293999E-01)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6903149 magnetization 

 Broyden mixing:
  rms(total) = 0.21163E+00    rms(broyden)= 0.21163E+00
  rms(prec ) = 0.21342E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7680
  1.1781  2.3580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.65482733
  Ewald energy   TEWEN  =     10478.59835970
  -Hartree energ DENC   =    -11156.88026663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.49408209
  PAW double counting   =      1437.81255312    -1441.99768249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -286.01786113
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.95937171 eV

  energy without entropy =      -40.95937171  energy(sigma->0) =      -40.95937171


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




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


    POTLOK:  cpu time    0.0964: real time    0.0968
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.3465: real time    0.3480
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0568: real time    0.0570
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.5053: real time    0.5074

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.3292343E-01  (-0.9753226E-02)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6894448 magnetization 

 Broyden mixing:
  rms(total) = 0.55688E-01    rms(broyden)= 0.55688E-01
  rms(prec ) = 0.56935E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7513
  1.1149  2.3517  1.7872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.65482733
  Ewald energy   TEWEN  =     10478.59835970
  -Hartree energ DENC   =    -11166.06698656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.86108548
  PAW double counting   =      1710.90181734    -1715.17654409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -277.07562376
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92644828 eV

  energy without entropy =      -40.92644828  energy(sigma->0) =      -40.92644828


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




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


    POTLOK:  cpu time    0.0927: real time    0.0932
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.3511: real time    0.3520
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0569: real time    0.0571
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.5077: real time    0.5093

 eigenvalue-minimisations  :   490
 total energy-change (2. order) : 0.4436288E-02  (-0.1301535E-02)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6890800 magnetization 

 Broyden mixing:
  rms(total) = 0.11856E-01    rms(broyden)= 0.11856E-01
  rms(prec ) = 0.14157E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6385
  2.4628  1.0796  1.0796  1.9321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.65482733
  Ewald energy   TEWEN  =     10478.59835970
  -Hartree energ DENC   =    -11168.68525506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85818051
  PAW double counting   =      1742.99875669    -1747.25821391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -274.46528353
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92201199 eV

  energy without entropy =      -40.92201199  energy(sigma->0) =      -40.92201199


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




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


    POTLOK:  cpu time    0.0923: real time    0.0928
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.3437: real time    0.3446
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0571
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.5001: real time    0.5017

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.1199643E-02  (-0.9529813E-04)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6889070 magnetization 

 Broyden mixing:
  rms(total) = 0.70558E-02    rms(broyden)= 0.70558E-02
  rms(prec ) = 0.93983E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6900
  2.3481  2.3481  1.0245  1.2599  1.4694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.65482733
  Ewald energy   TEWEN  =     10478.59835970
  -Hartree energ DENC   =    -11170.74162177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.87513657
  PAW double counting   =      1752.29610783    -1756.55404747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.42619083
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92081235 eV

  energy without entropy =      -40.92081235  energy(sigma->0) =      -40.92081235


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




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


    POTLOK:  cpu time    0.0931: real time    0.0936
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.3405: real time    0.3413
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0572: real time    0.0573
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.4979: real time    0.4995

 eigenvalue-minimisations  :   474
 total energy-change (2. order) : 0.6318708E-03  (-0.1324699E-03)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6889467 magnetization 

 Broyden mixing:
  rms(total) = 0.47334E-02    rms(broyden)= 0.47334E-02
  rms(prec ) = 0.62417E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7367
  2.9645  2.5836  1.6825  1.0255  1.0821  1.0821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.65482733
  Ewald energy   TEWEN  =     10478.59835970
  -Hartree energ DENC   =    -11173.76268952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.88735526
  PAW double counting   =      1747.81751597    -1752.07281404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -269.41935146
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92018048 eV

  energy without entropy =      -40.92018048  energy(sigma->0) =      -40.92018048


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




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


    POTLOK:  cpu time    0.0934: real time    0.0939
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.3241: real time    0.3249
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0569: real time    0.0571
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.4812: real time    0.4826

 eigenvalue-minimisations  :   444
 total energy-change (2. order) : 0.7005014E-05  (-0.5818544E-04)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6883694 magnetization 

 Broyden mixing:
  rms(total) = 0.26629E-02    rms(broyden)= 0.26628E-02
  rms(prec ) = 0.36750E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9428
  3.9464  2.6183  2.0485  1.8343  1.1065  1.1065  0.9388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.65482733
  Ewald energy   TEWEN  =     10478.59835970
  -Hartree energ DENC   =    -11176.11645700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90275751
  PAW double counting   =      1749.45336001    -1753.70808340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.08155391
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92017348 eV

  energy without entropy =      -40.92017348  energy(sigma->0) =      -40.92017348


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




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


    POTLOK:  cpu time    0.0936: real time    0.0941
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.3205: real time    0.3214
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0571
    MIXING:  cpu time    0.0049: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.4784: real time    0.4799

 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.6442217E-03  (-0.2051923E-04)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882882 magnetization 

 Broyden mixing:
  rms(total) = 0.15746E-02    rms(broyden)= 0.15745E-02
  rms(prec ) = 0.20226E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0968
  5.4949  2.4884  2.4884  1.6315  0.9396  1.3966  1.1675  1.1675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.65482733
  Ewald energy   TEWEN  =     10478.59835970
  -Hartree energ DENC   =    -11178.14297039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90692338
  PAW double counting   =      1747.56457820    -1751.81804822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.06110398
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92081770 eV

  energy without entropy =      -40.92081770  energy(sigma->0) =      -40.92081770


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




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


    POTLOK:  cpu time    0.0938: real time    0.0943
    SETDIJ:  cpu time    0.0025: real time    0.0026
     EDDAV:  cpu time    0.3442: real time    0.3450
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0055: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    0.5068: real time    0.5083

 eigenvalue-minimisations  :   438
 total energy-change (2. order) :-0.4347290E-03  (-0.9770660E-05)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882832 magnetization 

 Broyden mixing:
  rms(total) = 0.76699E-03    rms(broyden)= 0.76698E-03
  rms(prec ) = 0.99158E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2727
  6.9657  3.0516  2.4327  2.1429  1.5659  0.9512  1.1272  1.1272  1.0902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.65482733
  Ewald energy   TEWEN  =     10478.59835970
  -Hartree energ DENC   =    -11179.31022800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90961884
  PAW double counting   =      1747.17183641    -1751.42577810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.89650489
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92125243 eV

  energy without entropy =      -40.92125243  energy(sigma->0) =      -40.92125243


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




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


    POTLOK:  cpu time    0.0953: real time    0.0957
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.3172: real time    0.3180
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0571: real time    0.0573
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.4764: real time    0.4777

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.3045868E-03  (-0.3344797E-05)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882619 magnetization 

 Broyden mixing:
  rms(total) = 0.48505E-03    rms(broyden)= 0.48505E-03
  rms(prec ) = 0.57841E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3875
  7.2848  3.9327  2.5722  2.1223  2.1223  1.5747  1.1528  1.1528  0.9514  1.0085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.65482733
  Ewald energy   TEWEN  =     10478.59835970
  -Hartree energ DENC   =    -11179.76874690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90864397
  PAW double counting   =      1747.11647983    -1751.37046582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.43727140
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92155701 eV

  energy without entropy =      -40.92155701  energy(sigma->0) =      -40.92155701


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




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


    POTLOK:  cpu time    0.0946: real time    0.0951
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.3182: real time    0.3189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0569: real time    0.0570
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.4771: real time    0.4786

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.2676748E-03  (-0.2859280E-05)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882306 magnetization 

 Broyden mixing:
  rms(total) = 0.26970E-03    rms(broyden)= 0.26969E-03
  rms(prec ) = 0.30148E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4304
  8.0094  4.5173  2.6558  2.6558  1.9998  1.5330  1.1467  1.1467  0.9311  0.9870
  1.1513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.65482733
  Ewald energy   TEWEN  =     10478.59835970
  -Hartree energ DENC   =    -11179.93038574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90872195
  PAW double counting   =      1747.48963979    -1751.74341229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.27619171
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92182469 eV

  energy without entropy =      -40.92182469  energy(sigma->0) =      -40.92182469


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




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


    POTLOK:  cpu time    0.0940: real time    0.0945
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.3115: real time    0.3122
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0572
    MIXING:  cpu time    0.0051: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    0.4700: real time    0.4714

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.6350010E-04  (-0.4835710E-06)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882335 magnetization 

 Broyden mixing:
  rms(total) = 0.17609E-03    rms(broyden)= 0.17609E-03
  rms(prec ) = 0.19383E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4624
  8.1845  5.1553  2.8368  2.5538  1.9941  1.9941  1.5125  1.1607  1.1607  0.9392
  0.9961  1.0607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.65482733
  Ewald energy   TEWEN  =     10478.59835970
  -Hartree energ DENC   =    -11179.98749915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90865643
  PAW double counting   =      1747.31531702    -1751.56901251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.21915329
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92188819 eV

  energy without entropy =      -40.92188819  energy(sigma->0) =      -40.92188819


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




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


    POTLOK:  cpu time    0.0936: real time    0.0941
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.3222: real time    0.3230
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0053: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.4826: real time    0.4842

 eigenvalue-minimisations  :   434
 total energy-change (2. order) :-0.3579645E-04  (-0.2675763E-06)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882450 magnetization 

 Broyden mixing:
  rms(total) = 0.79078E-04    rms(broyden)= 0.79078E-04
  rms(prec ) = 0.91521E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4579
  8.2234  5.7984  2.9795  2.5887  2.5887  1.9311  1.4744  1.1659  1.1659  1.0945
  1.0945  0.9407  0.9070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.65482733
  Ewald energy   TEWEN  =     10478.59835970
  -Hartree energ DENC   =    -11180.01408956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90851415
  PAW double counting   =      1747.28184256    -1751.53564149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.19235295
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92192399 eV

  energy without entropy =      -40.92192399  energy(sigma->0) =      -40.92192399


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




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


    POTLOK:  cpu time    0.0935: real time    0.0940
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.2973: real time    0.2980
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0572
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.4556: real time    0.4571

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1599845E-04  (-0.9944735E-07)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882415 magnetization 

 Broyden mixing:
  rms(total) = 0.48060E-04    rms(broyden)= 0.48060E-04
  rms(prec ) = 0.55717E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5055
  8.4217  6.1755  3.6611  2.7208  2.4603  1.9117  1.9117  1.3772  1.1851  1.1851
  0.9501  0.9586  1.0793  1.0793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.65482733
  Ewald energy   TEWEN  =     10478.59835970
  -Hartree energ DENC   =    -11180.02377014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850949
  PAW double counting   =      1747.26544436    -1751.51926281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.18266419
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92193998 eV

  energy without entropy =      -40.92193998  energy(sigma->0) =      -40.92193998


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




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


    POTLOK:  cpu time    0.0934: real time    0.0939
    SETDIJ:  cpu time    0.0099: real time    0.0099
     EDDAV:  cpu time    0.2705: real time    0.2711
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0568: real time    0.0569
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.4363: real time    0.4376

 eigenvalue-minimisations  :   344
 total energy-change (2. order) :-0.9000629E-05  (-0.4612837E-07)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882399 magnetization 

 Broyden mixing:
  rms(total) = 0.24090E-04    rms(broyden)= 0.24089E-04
  rms(prec ) = 0.28147E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5423
  8.4672  6.7296  4.2341  2.8940  2.4380  2.4380  1.9127  1.5196  1.1797  1.1797
  0.9504  0.9989  0.9989  1.0969  1.0969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.65482733
  Ewald energy   TEWEN  =     10478.59835970
  -Hartree energ DENC   =    -11180.03806439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90851694
  PAW double counting   =      1747.25178347    -1751.50557205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.16841627
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194898 eV

  energy without entropy =      -40.92194898  energy(sigma->0) =      -40.92194898


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




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


    POTLOK:  cpu time    0.0962: real time    0.0968
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2667: real time    0.2674
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0571
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.4267: real time    0.4281

 eigenvalue-minimisations  :   320
 total energy-change (2. order) :-0.3002260E-05  (-0.8258710E-08)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882384 magnetization 

 Broyden mixing:
  rms(total) = 0.22276E-04    rms(broyden)= 0.22276E-04
  rms(prec ) = 0.24019E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5990
  8.6441  7.0398  4.7218  2.9267  2.6283  2.6283  2.0816  2.0035  1.4326  1.1737
  1.1737  1.1156  1.1156  0.9447  0.9447  1.0087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.65482733
  Ewald energy   TEWEN  =     10478.59835970
  -Hartree energ DENC   =    -11180.04173428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90849335
  PAW double counting   =      1747.27619277    -1751.52996707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.16474007
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92195199 eV

  energy without entropy =      -40.92195199  energy(sigma->0) =      -40.92195199


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




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


    POTLOK:  cpu time    0.0939: real time    0.0944
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2535: real time    0.2542
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0571: real time    0.0573
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.4120: real time    0.4133

 eigenvalue-minimisations  :   306
 total energy-change (2. order) :-0.1613521E-05  (-0.1630478E-08)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882401 magnetization 

 Broyden mixing:
  rms(total) = 0.60733E-05    rms(broyden)= 0.60729E-05
  rms(prec ) = 0.71625E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5835
  8.6335  7.3687  5.0990  3.3915  2.7480  2.4187  2.4187  1.8922  1.4899  1.1797
  1.1797  1.1116  1.1116  1.0091  1.0091  0.9526  0.9063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.65482733
  Ewald energy   TEWEN  =     10478.59835970
  -Hartree energ DENC   =    -11180.04603299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90849873
  PAW double counting   =      1747.27113528    -1751.52492001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.16043792
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92195360 eV

  energy without entropy =      -40.92195360  energy(sigma->0) =      -40.92195360


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




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


    POTLOK:  cpu time    0.0938: real time    0.0943
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2537: real time    0.2543
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0568: real time    0.0569
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.4114: real time    0.4127

 eigenvalue-minimisations  :   294
 total energy-change (2. order) :-0.3960172E-06  (-0.4266094E-09)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882397 magnetization 

 Broyden mixing:
  rms(total) = 0.89392E-05    rms(broyden)= 0.89391E-05
  rms(prec ) = 0.93382E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5844
  8.7210  7.6731  5.3789  3.6449  2.8029  2.4240  2.0725  2.0725  1.8683  1.4578
  1.1676  1.1676  1.1592  1.1592  0.9958  0.9429  0.9052  0.9052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.65482733
  Ewald energy   TEWEN  =     10478.59835970
  -Hartree energ DENC   =    -11180.04787521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90851182
  PAW double counting   =      1747.27129942    -1751.52509066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.15860267
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92195400 eV

  energy without entropy =      -40.92195400  energy(sigma->0) =      -40.92195400


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




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


    POTLOK:  cpu time    0.0937: real time    0.0942
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.2497: real time    0.2505
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0572
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.4085: real time    0.4099

 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.2344605E-06  (-0.1154308E-09)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882395 magnetization 

 Broyden mixing:
  rms(total) = 0.29167E-05    rms(broyden)= 0.29167E-05
  rms(prec ) = 0.31927E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6056
  8.8267  8.0428  5.6817  4.0141  2.9117  2.6522  2.3120  2.3120  1.9183  1.4444
  1.1682  1.1682  1.1054  1.1054  1.0548  0.9270  0.9270  0.9672  0.9672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.65482733
  Ewald energy   TEWEN  =     10478.59835970
  -Hartree energ DENC   =    -11180.04815473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850918
  PAW double counting   =      1747.27380649    -1751.52759170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.15832678
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92195423 eV

  energy without entropy =      -40.92195423  energy(sigma->0) =      -40.92195423


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




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


    POTLOK:  cpu time    0.0938: real time    0.0945
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2371: real time    0.2377
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0648: real time    0.0650
    MIXING:  cpu time    0.0095: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time    0.4074: real time    0.4088

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.1397486E-06  (-0.8321635E-10)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882393 magnetization 

 Broyden mixing:
  rms(total) = 0.26635E-05    rms(broyden)= 0.26635E-05
  rms(prec ) = 0.27499E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6012
  9.1148  8.1472  6.0220  4.2641  2.9811  2.7103  2.4554  1.9201  1.8151  1.8151
  1.5226  1.1708  1.1708  1.1403  1.1403  0.9930  0.9486  0.9041  0.9041  0.8843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.65482733
  Ewald energy   TEWEN  =     10478.59835970
  -Hartree energ DENC   =    -11180.04828850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850784
  PAW double counting   =      1747.26961061    -1751.52339571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.15819192
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92195437 eV

  energy without entropy =      -40.92195437  energy(sigma->0) =      -40.92195437


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




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


    POTLOK:  cpu time    0.0944: real time    0.0949
    SETDIJ:  cpu time    0.0033: real time    0.0034
     EDDAV:  cpu time    0.2776: real time    0.2784
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0575: real time    0.0576
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    0.4390: real time    0.4405

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.3084733E-07  (-0.1928070E-10)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882397 magnetization 

 Broyden mixing:
  rms(total) = 0.16982E-05    rms(broyden)= 0.16981E-05
  rms(prec ) = 0.17459E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5993
  9.2205  8.3473  6.1518  4.5551  2.8956  2.8956  2.4340  2.4340  1.9451  1.5404
  1.4770  1.4770  1.1647  1.1647  1.0965  1.0965  1.0357  0.9514  0.9514  0.9421
  0.8096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.65482733
  Ewald energy   TEWEN  =     10478.59835970
  -Hartree energ DENC   =    -11180.04834709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850599
  PAW double counting   =      1747.26909283    -1751.52287931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.15813013
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92195440 eV

  energy without entropy =      -40.92195440  energy(sigma->0) =      -40.92195440


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




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


    POTLOK:  cpu time    0.0949: real time    0.0954
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2404: real time    0.2409
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    0.4063: real time    0.4076

 eigenvalue-minimisations  :   282
 total energy-change (2. order) :-0.2401180E-07  (-0.1008888E-10)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882395 magnetization 

 Broyden mixing:
  rms(total) = 0.51665E-06    rms(broyden)= 0.51662E-06
  rms(prec ) = 0.54171E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6028
  9.3497  8.4330  6.3002  4.8334  3.5457  2.8109  2.5681  2.3933  1.9283  1.8028
  1.4006  1.4006  1.1848  1.1848  1.2022  1.2022  1.0154  1.0154  0.9502  0.9779
  0.9779  0.7844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.65482733
  Ewald energy   TEWEN  =     10478.59835970
  -Hartree energ DENC   =    -11180.04829243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850567
  PAW double counting   =      1747.27062198    -1751.52440753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.15818543
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92195443 eV

  energy without entropy =      -40.92195443  energy(sigma->0) =      -40.92195443


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




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


    POTLOK:  cpu time    0.1010: real time    0.1015
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.2513: real time    0.2520
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3531: real time    0.3542

 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.8118150E-08  (-0.4980143E-11)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882395 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.65482733
  Ewald energy   TEWEN  =     10478.59835970
  -Hartree energ DENC   =    -11180.04834476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850622
  PAW double counting   =      1747.27073510    -1751.52452092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.15813338
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92195443 eV

  energy without entropy =      -40.92195443  energy(sigma->0) =      -40.92195443


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




 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 -60.5644       2 -60.5644       3 -41.2362       4 -41.2362       5 -73.3436
       6 -73.3436
 
 
 
 E-fermi :  -4.1111     XC(G=0):  -1.3702     alpha+bet : -1.1225


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.4210      2.00000
      2     -21.2163      2.00000
      3     -18.3737      2.00000
      4     -13.9304      2.00000
      5     -11.5628      2.00000
      6     -10.3577      2.00000
      7      -9.2188      2.00000
      8      -7.1780      2.00000
      9      -5.1420      2.00000
     10      -4.2389      2.00000
     11       0.0174      0.00000
     12       0.2048      0.00000
     13       0.9276      0.00000
     14       1.0327      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0255      2.00000
      2     -20.9125      2.00000
      3     -18.0802      2.00000
      4     -13.5384      2.00000
      5     -12.0791      2.00000
      6     -11.3622      2.00000
      7      -9.4749      2.00000
      8      -8.6735      2.00000
      9      -5.1625      2.00000
     10      -4.1599      2.00000
     11       0.4847      0.00000
     12       0.5592      0.00000
     13       1.4665      0.00000
     14       1.5727      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8575      2.00000
      2     -20.2221      2.00000
      3     -17.4891      2.00000
      4     -14.6564      2.00000
      5     -12.4010      2.00000
      6     -12.1077      2.00000
      7     -10.9026      2.00000
      8      -9.8718      2.00000
      9      -5.3724      2.00000
     10      -4.3582      2.00000
     11       0.7689      0.00000
     12       1.7206      0.00000
     13       1.7967      0.00000
     14       3.0851      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.0011      2.00000
      2     -20.8458      2.00000
      3     -16.9098      2.00000
      4     -14.8187      2.00000
      5     -14.4555      2.00000
      6     -12.6518      2.00000
      7     -10.8389      2.00000
      8      -9.7552      2.00000
      9      -5.7286      2.00000
     10      -5.1543      2.00000
     11       1.3942      0.00000
     12       3.2236      0.00000
     13       3.5825      0.00000
     14       4.3978      0.00000

 k-point     5 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -26.0007      2.00000
      2     -22.8407      2.00000
      3     -16.5620      2.00000
      4     -13.1261      2.00000
      5     -12.5623      2.00000
      6     -10.0053      2.00000
      7      -9.1425      2.00000
      8      -7.8149      2.00000
      9      -5.6868      2.00000
     10      -4.7812      2.00000
     11       0.4368      0.00000
     12       0.6281      0.00000
     13       1.5049      0.00000
     14       1.6048      0.00000

 k-point     6 :       0.1429    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.6086      2.00000
      2     -22.4894      2.00000
      3     -16.3645      2.00000
      4     -12.7930      2.00000
      5     -12.4233      2.00000
      6     -11.6370      2.00000
      7      -9.6368      2.00000
      8      -8.9856      2.00000
      9      -5.5099      2.00000
     10      -4.7017      2.00000
     11       0.9238      0.00000
     12       0.9580      0.00000
     13       2.0417      0.00000
     14       2.1485      0.00000

 k-point     7 :       0.2857    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.4543      2.00000
      2     -21.5294      2.00000
      3     -16.5841      2.00000
      4     -13.7728      2.00000
      5     -13.4772      2.00000
      6     -11.6662      2.00000
      7     -10.9624      2.00000
      8      -9.5714      2.00000
      9      -5.4409      2.00000
     10      -4.8729      2.00000
     11       1.0565      0.00000
     12       2.2385      0.00000
     13       2.6075      0.00000
     14       3.6683      0.00000

 k-point     8 :       0.4286    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.6513      2.00000
      2     -20.9485      2.00000
      3     -17.8245      2.00000
      4     -16.1742      2.00000
      5     -13.0666      2.00000
      6     -11.6324      2.00000
      7     -10.3301      2.00000
      8      -9.6977      2.00000
      9      -5.8539      2.00000
     10      -5.5893      2.00000
     11       1.7417      0.00000
     12       3.3750      0.00000
     13       3.7155      0.00000
     14       4.6837      0.00000

 k-point     9 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.7652      2.00000
      2     -24.7652      2.00000
      3     -14.3850      2.00000
      4     -14.3850      2.00000
      5     -10.7995      2.00000
      6     -10.7995      2.00000
      7      -9.0380      2.00000
      8      -9.0380      2.00000
      9      -5.7808      2.00000
     10      -5.7808      2.00000
     11       1.7393      0.00000
     12       1.7393      0.00000
     13       2.3206      0.00000
     14       2.3206      0.00000

 k-point    10 :       0.1429    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.3852      2.00000
      2     -24.3852      2.00000
      3     -14.2499      2.00000
      4     -14.2499      2.00000
      5     -11.0736      2.00000
      6     -11.0736      2.00000
      7     -10.1434      2.00000
      8     -10.1434      2.00000
      9      -5.6384      2.00000
     10      -5.6384      2.00000
     11       2.1528      0.00000
     12       2.1528      0.00000
     13       2.7548      0.00000
     14       2.7548      0.00000

 k-point    11 :       0.2857    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.2830      2.00000
      2     -23.2830      2.00000
      3     -15.1987      2.00000
      4     -15.1987      2.00000
      5     -12.2610      2.00000
      6     -12.2609      2.00000
      7      -9.9266      2.00000
      8      -9.9266      2.00000
      9      -5.5881      2.00000
     10      -5.5881      2.00000
     11       2.1909      0.00000
     12       2.1909      0.00000
     13       3.7136      0.00000
     14       3.7136      0.00000

 k-point    12 :       0.4286    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.7367      2.00000
      2     -21.7367      2.00000
      3     -17.6646      2.00000
      4     -17.6645      2.00000
      5     -11.6384      2.00000
      6     -11.6384      2.00000
      7      -9.6359      2.00000
      8      -9.6359      2.00000
      9      -5.8912      2.00000
     10      -5.8912      2.00000
     11       2.0354      0.00000
     12       2.0354      0.00000
     13       4.0167      0.00000
     14       4.0167      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
 10.348  13.764  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.764  18.308  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.473   0.003   0.000   8.761  -0.005  -0.000
 -0.002  -0.002   0.003  -4.481  -0.000  -0.005   8.777   0.000
  0.000   0.000   0.000  -0.000  -4.482  -0.000   0.000   8.778
  0.018   0.023   8.761  -0.005  -0.000 -19.303   0.010   0.000
  0.005   0.007  -0.005   8.777   0.000   0.010 -19.336  -0.000
 -0.000  -0.000  -0.000   0.000   8.778   0.000  -0.000 -19.337
 total augmentation occupancy for first ion, spin component:           1
  7.192  -3.169  -0.112   0.007   0.000  -0.039  -0.005   0.000
 -3.169   1.498   0.155   0.024   0.000   0.029   0.005   0.000
 -0.112   0.155   1.600   0.031   0.000   0.126  -0.004   0.000
  0.007   0.024   0.031   1.447   0.000  -0.004   0.132   0.000
  0.000   0.000   0.000   0.000   1.494   0.000   0.000   0.137
 -0.039   0.029   0.126  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.132   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.137   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0575: real time    0.0577
    FORLOC:  cpu time    0.0096: real time    0.0097
    FORNL :  cpu time    0.0142: real time    0.0145
    STRESS:  cpu time    0.1534: real time    0.1542
    FORCOR:  cpu time    0.1040: real time    0.1043
    FORHAR:  cpu time    0.0304: real time    0.0306
    MIXING:  cpu time    0.0066: real time    0.0066
    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)   -0.41901

 E6    (eV) :    -0.3034
 E8    (eV) :    -0.1156
 % E8        : 27.60
    FORVDW:  cpu time    0.0240: real time    0.0262

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     4.65483     4.65483     4.65483
  Ewald   11124.41910-11738.72340 11092.90228    -0.00000     0.00000     0.00000
  Hartree 11115.86754-11043.68959 11107.87040    -0.00000     0.00000     0.00000
  E(xc)     -79.46339   -80.34701   -79.46360    -0.00000     0.00000     0.00000
  Local  -22458.66839 22528.57054-22425.01841     0.00000    -0.00000     0.00000
  n-local   -35.76355   -43.42675   -36.18740    -0.00000     0.00000     0.22712
  augment     1.21710     2.43111     1.36898    -0.00000    -0.00000    -0.00000
  Kinetic   327.26582   369.56518   333.40954     0.00000    -0.00000    -1.56411
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42341    -0.06739    -0.42700     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89436    -1.03248    -0.89040     0.00000     0.00000     0.00000
  in kB      -3.74534    -4.32376    -3.72874     0.00000     0.00000     0.00000
  external pressure =       -3.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      382.59
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 40.000000000  0.000000000     0.000000000  0.025000000  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 40.000000000  4.019559860     0.420249298  0.025000000  0.248783458


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.304E-08 -.217E+03 -.748E+01   -.666E-07 0.223E+03 0.933E+01   -.801E-18 -.566E+01 -.177E+01   -.180E-14 -.164E-05 -.774E-06
   0.529E-07 0.217E+03 -.748E+01   0.666E-07 -.223E+03 0.933E+01   0.124E-17 0.566E+01 -.177E+01   -.217E-14 0.164E-05 -.774E-06
   0.637E-10 -.175E+03 -.102E+02   -.141E-08 0.180E+03 0.114E+02   0.144E-20 -.526E+01 -.129E+01   -.297E-15 0.169E-05 0.257E-06
   0.222E-07 0.175E+03 -.102E+02   0.141E-08 -.180E+03 0.114E+02   0.391E-20 0.526E+01 -.129E+01   0.182E-15 -.169E-05 0.257E-06
   0.165E-08 -.224E+03 0.131E+02   -.701E-07 0.248E+03 -.208E+02   0.258E-18 -.239E+02 0.769E+01   -.315E-14 0.376E-05 -.559E-06
   0.167E-06 0.224E+03 0.131E+02   0.701E-07 -.248E+03 -.208E+02   0.172E-17 0.239E+02 0.769E+01   0.929E-14 -.376E-05 -.559E-06
 -----------------------------------------------------------------------------------------------
   0.246E-06 0.502E-05 -.927E+01   0.121E-13 0.000E+00 0.000E+00   0.242E-17 0.000E+00 0.927E+01   0.206E-14 0.303E-11 -.215E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.38443      2.34553         0.000000      0.156579      0.072926
      1.18977     39.61557      0.33575        -0.000000     -0.156579      0.072926
      0.00000      1.47913      2.60717        -0.000000     -0.325738     -0.073469
      1.18977     38.52087      0.59739        -0.000000      0.325738     -0.073469
      0.00000      0.28453      0.86320         0.000000     -0.231522      0.000544
      1.18977     39.71547      2.87298        -0.000000      0.231522      0.000544
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000060


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.34096438 eV

  energy  without entropy=      -41.34096438  energy(sigma->0) =      -41.34096438
  enthalpy is  TOTEN    =       -41.34072558 eV   P V=        0.00023879



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


    POTLOK:  cpu time    0.0986: real time    0.0988


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


     LOOP+:  cpu time   13.0003: real time   13.0595
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    60649. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       5976. kBytes
   fftplans  :       7648. kBytes
   grid      :      13665. kBytes
   one-center:          3. kBytes
   wavefun   :       3357. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       14.069
                            User time (sec):       13.515
                          System time (sec):        0.554
                         Elapsed time (sec):       14.306
  
                   Maximum memory used (kb):      106808.
                   Average memory used (kb):           0.
  
                          Minor page faults:        45647
                          Major page faults:            0
                 Voluntary context switches:         1429
