 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.27  11:11:48
 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  0.039  0.649-   1 1.13
   4  0.500  0.961  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  =    15.9694733156
  
  Lattice vectors:
  
 A1 = (  -2.3795399666,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0195598602)
 A3 = (   0.0000000000, -38.0000000000,   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 = 345600
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11899
   dimension x,y,z NGX =    24 NGY =  360 NGZ =   40
   dimension x,y,z NGXF=    48 NGYF=  720 NGZF=   80
   support grid    NGXF=    48 NGYF=  720 NGZF=   80
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.77, 15.75, 16.54 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.54, 31.50, 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 87.64  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.               =      60.58       408.79
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.622682  1.176699  5.275430  0.387733
  Thomas-Fermi vector in A             =   1.682624
 
 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 :      363.46
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 38.000000000  0.000000000     0.000000000  0.026315789  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 38.000000000  4.019559860     0.420249298  0.026315789  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  0.01011652  0.58353001
   0.50000000  0.98988348  0.08353001
   0.00000000  0.03892448  0.64862001
   0.50000000  0.96107552  0.14862001
   0.00000000  0.00748754  0.21475001
   0.50000000  0.99251246  0.71474999
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.38442790  2.34553380
   1.18976998 37.61557210  0.33575387
   0.00000000  1.47913011  2.60716695
   1.18976998 36.52086989  0.59738702
   0.00000000  0.28452668  0.86320051
   1.18976998 37.71547332  2.87298038
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   18759
 k-point  2 :   0.1429 0.0000 0.0000  plane waves:   18775
 k-point  3 :   0.2857 0.0000 0.0000  plane waves:   18671
 k-point  4 :   0.4286 0.0000 0.0000  plane waves:   18611
 k-point  5 :   0.0000 0.0000 0.2500  plane waves:   18759
 k-point  6 :   0.1429 0.0000 0.2500  plane waves:   18714
 k-point  7 :   0.2857 0.0000 0.2500  plane waves:   18683
 k-point  8 :   0.4286 0.0000 0.2500  plane waves:   18567
 k-point  9 :   0.0000 0.0000 0.5000  plane waves:   18774
 k-point 10 :   0.1429 0.0000 0.5000  plane waves:   18750
 k-point 11 :   0.2857 0.0000 0.5000  plane waves:   18690
 k-point 12 :   0.4286 0.0000 0.5000  plane waves:   18558

 maximum and minimum number of plane-waves per node :      2375     2308

 maximum number of plane-waves:     18775
 maximum index in each direction: 
   IXMAX=    5   IYMAX=   87   IZMAX=    9
   IXMIN=   -5   IYMIN=  -87   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    59198. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       5702. kBytes
   fftplans  :       7278. kBytes
   grid      :      13011. kBytes
   one-center:          3. kBytes
   wavefun   :       3204. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY =175   NGZ = 19
  (NGX  = 48   NGY  =720   NGZ  = 80)
  gives a total of  36575 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          816 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.248
 Maximum number of real-space cells 7x 1x 4
 Maximum number of reciprocal cells 1x13x 2

    FEWALD:  cpu time    0.0014: real time    0.0014


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


    POTLOK:  cpu time    0.0996: real time    0.1068
    SETDIJ:  cpu time    0.0016: real time    0.0017
     EDDAV:  cpu time    0.2998: real time    0.3027
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4015: real time    0.4117

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.2070404E+03  (-0.8118857E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.89981824
  Ewald energy   TEWEN  =      9849.55553781
  -Hartree energ DENC   =    -10483.29650796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22947581
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00086547
  eigenvalues    EBANDS =       -81.18513000
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       207.04040934 eV

  energy without entropy =      207.04127480  energy(sigma->0) =      207.04084207


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




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


     EDDAV:  cpu time    0.4237: real time    0.4252
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.4238: real time    0.4253

 eigenvalue-minimisations  :   594
 total energy-change (2. order) :-0.2091463E+03  (-0.1801400E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.89981824
  Ewald energy   TEWEN  =      9849.55553781
  -Hartree energ DENC   =    -10483.29650796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22947581
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -290.33226595
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.10586114 eV

  energy without entropy =       -2.10586114  energy(sigma->0) =       -2.10586114


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




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


     EDDAV:  cpu time    0.3130: real time    0.3140
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3132: real time    0.3142

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.3943227E+02  (-0.3935191E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.89981824
  Ewald energy   TEWEN  =      9849.55553781
  -Hartree energ DENC   =    -10483.29650796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22947581
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -329.76453670
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.53813189 eV

  energy without entropy =      -41.53813189  energy(sigma->0) =      -41.53813189


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




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


     EDDAV:  cpu time    0.3429: real time    0.3443
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3430: real time    0.3444

 eigenvalue-minimisations  :   482
 total energy-change (2. order) :-0.1432984E+01  (-0.1426490E+01)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.89981824
  Ewald energy   TEWEN  =      9849.55553781
  -Hartree energ DENC   =    -10483.29650796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22947581
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -331.19752110
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.97111630 eV

  energy without entropy =      -42.97111630  energy(sigma->0) =      -42.97111630


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




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


     EDDAV:  cpu time    0.3498: real time    0.3510
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0589: real time    0.0592
    MIXING:  cpu time    0.0048: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.4136: real time    0.4158

 eigenvalue-minimisations  :   486
 total energy-change (2. order) :-0.2478802E-01  (-0.2475211E-01)
 number of electron      20.0000000 magnetization 
 augmentation part        0.7701236 magnetization 

 Broyden mixing:
  rms(total) = 0.10398E+01    rms(broyden)= 0.10397E+01
  rms(prec ) = 0.10561E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.89981824
  Ewald energy   TEWEN  =      9849.55553781
  -Hartree energ DENC   =    -10483.29650796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22947581
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -331.22230912
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.99590432 eV

  energy without entropy =      -42.99590432  energy(sigma->0) =      -42.99590432


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




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


    POTLOK:  cpu time    0.0873: real time    0.0876
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.3676: real time    0.3686
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0550
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.5164: real time    0.5181

 eigenvalue-minimisations  :   496
 total energy-change (2. order) : 0.1643125E+01  (-0.3178713E+00)
 number of electron      20.0000000 magnetization 
 augmentation part        0.7052880 magnetization 

 Broyden mixing:
  rms(total) = 0.55230E+00    rms(broyden)= 0.55230E+00
  rms(prec ) = 0.55907E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6414
  1.6414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.89981824
  Ewald energy   TEWEN  =      9849.55553781
  -Hartree energ DENC   =    -10509.34585949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.52983276
  PAW double counting   =       988.60638100     -992.52594898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -304.44915736
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.35277973 eV

  energy without entropy =      -41.35277973  energy(sigma->0) =      -41.35277973


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




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


    POTLOK:  cpu time    0.0853: real time    0.0858
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.3351: real time    0.3364
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0549
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.4811: real time    0.4831

 eigenvalue-minimisations  :   468
 total energy-change (2. order) : 0.3933938E+00  (-0.7290068E-01)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6903476 magnetization 

 Broyden mixing:
  rms(total) = 0.21177E+00    rms(broyden)= 0.21177E+00
  rms(prec ) = 0.21375E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7652
  1.1746  2.3558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.89981824
  Ewald energy   TEWEN  =      9849.55553781
  -Hartree energ DENC   =    -10529.18928858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.49329186
  PAW double counting   =      1437.31676787    -1441.50160260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -284.91052683
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.95938595 eV

  energy without entropy =      -40.95938595  energy(sigma->0) =      -40.95938595


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




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


    POTLOK:  cpu time    0.0862: real time    0.0869
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.3554: real time    0.3563
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0569: real time    0.0571
    MIXING:  cpu time    0.0049: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.5049: real time    0.5066

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.3279128E-01  (-0.9752590E-02)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6894029 magnetization 

 Broyden mixing:
  rms(total) = 0.56003E-01    rms(broyden)= 0.56002E-01
  rms(prec ) = 0.57372E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7510
  1.1106  2.3529  1.7895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.89981824
  Ewald energy   TEWEN  =      9849.55553781
  -Hartree energ DENC   =    -10538.34967219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.86133283
  PAW double counting   =      1710.22864255    -1714.50332450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -275.99554570
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92659467 eV

  energy without entropy =      -40.92659467  energy(sigma->0) =      -40.92659467


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




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


    POTLOK:  cpu time    0.0866: real time    0.0870
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.3483: real time    0.3493
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0549
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.4956: real time    0.4972

 eigenvalue-minimisations  :   490
 total energy-change (2. order) : 0.4454726E-02  (-0.1288424E-02)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6890985 magnetization 

 Broyden mixing:
  rms(total) = 0.11701E-01    rms(broyden)= 0.11701E-01
  rms(prec ) = 0.14239E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6382
  2.4622  1.0798  1.0798  1.9308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.89981824
  Ewald energy   TEWEN  =      9849.55553781
  -Hartree energ DENC   =    -10540.94745605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85820248
  PAW double counting   =      1743.07386996    -1747.33325522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -273.40547345
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92213994 eV

  energy without entropy =      -40.92213994  energy(sigma->0) =      -40.92213994


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




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


    POTLOK:  cpu time    0.0849: real time    0.0854
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.3388: real time    0.3399
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0547
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.4848: real time    0.4866

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.1196423E-02  (-0.9510867E-04)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6889027 magnetization 

 Broyden mixing:
  rms(total) = 0.70274E-02    rms(broyden)= 0.70274E-02
  rms(prec ) = 0.95744E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6930
  2.3551  2.3551  1.0205  1.2564  1.4779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.89981824
  Ewald energy   TEWEN  =      9849.55553781
  -Hartree energ DENC   =    -10542.99564899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.87529945
  PAW double counting   =      1752.26730308    -1756.52523920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -271.37463019
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92094352 eV

  energy without entropy =      -40.92094352  energy(sigma->0) =      -40.92094352


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




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


    POTLOK:  cpu time    0.0859: real time    0.0865
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.3335: real time    0.3346
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0549
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.4806: real time    0.4825

 eigenvalue-minimisations  :   450
 total energy-change (2. order) : 0.6509058E-03  (-0.1364272E-03)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6889440 magnetization 

 Broyden mixing:
  rms(total) = 0.47195E-02    rms(broyden)= 0.47195E-02
  rms(prec ) = 0.63221E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7378
  2.9696  2.5744  1.6827  1.0216  1.0892  1.0892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.89981824
  Ewald energy   TEWEN  =      9849.55553781
  -Hartree energ DENC   =    -10546.06411920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.88769866
  PAW double counting   =      1747.73193117    -1751.98713951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -268.32063607
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92029262 eV

  energy without entropy =      -40.92029262  energy(sigma->0) =      -40.92029262


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




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


    POTLOK:  cpu time    0.0864: real time    0.0868
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.3330: real time    0.3341
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0549
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.4811: real time    0.4828

 eigenvalue-minimisations  :   462
 total energy-change (2. order) : 0.1828976E-04  (-0.5866038E-04)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6883490 magnetization 

 Broyden mixing:
  rms(total) = 0.26545E-02    rms(broyden)= 0.26544E-02
  rms(prec ) = 0.37271E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9506
  3.9475  2.6495  2.0584  1.8497  1.1052  1.1052  0.9387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.89981824
  Ewald energy   TEWEN  =      9849.55553781
  -Hartree energ DENC   =    -10548.37549508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90312527
  PAW double counting   =      1749.50170589    -1753.75642432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.02515842
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92027433 eV

  energy without entropy =      -40.92027433  energy(sigma->0) =      -40.92027433


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




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


    POTLOK:  cpu time    0.0873: real time    0.0879
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.3117: real time    0.3125
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0549
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.4602: real time    0.4618

 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.6091341E-03  (-0.1927121E-04)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882989 magnetization 

 Broyden mixing:
  rms(total) = 0.15572E-02    rms(broyden)= 0.15572E-02
  rms(prec ) = 0.20285E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0706
  5.3426  2.4644  2.4644  1.5133  1.5133  0.9391  1.1637  1.1637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.89981824
  Ewald energy   TEWEN  =      9849.55553781
  -Hartree energ DENC   =    -10550.37656576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90680092
  PAW double counting   =      1747.42689304    -1751.68027764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.02970634
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92088346 eV

  energy without entropy =      -40.92088346  energy(sigma->0) =      -40.92088346


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




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


    POTLOK:  cpu time    0.0864: real time    0.0869
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.3374: real time    0.3383
       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    0.4887: real time    0.4902

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.3782634E-03  (-0.9364381E-05)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882673 magnetization 

 Broyden mixing:
  rms(total) = 0.77077E-03    rms(broyden)= 0.77076E-03
  rms(prec ) = 0.10316E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2594
  6.9400  3.0218  2.3875  2.1489  1.5303  0.9497  1.1276  1.1276  1.1009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.89981824
  Ewald energy   TEWEN  =      9849.55553781
  -Hartree energ DENC   =    -10551.45964077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90999518
  PAW double counting   =      1747.30526407    -1751.55928275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.94956979
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92126172 eV

  energy without entropy =      -40.92126172  energy(sigma->0) =      -40.92126172


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




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


    POTLOK:  cpu time    0.0860: real time    0.0864
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.3227: real time    0.3237
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0573
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.4744: real time    0.4761

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2785420E-03  (-0.3592754E-05)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882691 magnetization 

 Broyden mixing:
  rms(total) = 0.48583E-03    rms(broyden)= 0.48583E-03
  rms(prec ) = 0.60044E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3679
  7.1116  3.9882  2.6077  2.0785  2.0785  1.5307  1.1569  1.1569  0.9471  1.0227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.89981824
  Ewald energy   TEWEN  =      9849.55553781
  -Hartree energ DENC   =    -10551.91732328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90853598
  PAW double counting   =      1747.04503145    -1751.29896121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.49079554
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92154027 eV

  energy without entropy =      -40.92154027  energy(sigma->0) =      -40.92154027


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




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


    POTLOK:  cpu time    0.0875: real time    0.0879
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.3142: real time    0.3150
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0550
    MIXING:  cpu time    0.0053: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.4625: real time    0.4640

 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.2701255E-03  (-0.2850689E-05)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882288 magnetization 

 Broyden mixing:
  rms(total) = 0.27305E-03    rms(broyden)= 0.27305E-03
  rms(prec ) = 0.31431E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4154
  7.9062  4.5667  2.7249  2.5522  2.0146  1.5173  1.1440  1.1440  1.1119  0.9761
  0.9111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.89981824
  Ewald energy   TEWEN  =      9849.55553781
  -Hartree energ DENC   =    -10552.10344206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90891552
  PAW double counting   =      1747.52437109    -1751.77822461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.30540267
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92181039 eV

  energy without entropy =      -40.92181039  energy(sigma->0) =      -40.92181039


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




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


    POTLOK:  cpu time    0.0851: real time    0.0857
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.3103: real time    0.3112
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0549
    MIXING:  cpu time    0.0049: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.4575: real time    0.4591

 eigenvalue-minimisations  :   414
 total energy-change (2. order) :-0.7720131E-04  (-0.6927649E-06)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882335 magnetization 

 Broyden mixing:
  rms(total) = 0.18731E-03    rms(broyden)= 0.18731E-03
  rms(prec ) = 0.20932E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4402
  8.1217  5.1521  2.8197  2.5329  1.9288  1.9288  1.4691  1.1682  1.1682  0.9357
  1.0289  1.0289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.89981824
  Ewald energy   TEWEN  =      9849.55553781
  -Hartree energ DENC   =    -10552.15172832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90869667
  PAW double counting   =      1747.32617554    -1751.57988379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.25712003
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92188759 eV

  energy without entropy =      -40.92188759  energy(sigma->0) =      -40.92188759


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




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


    POTLOK:  cpu time    0.0844: real time    0.0848
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.3114: real time    0.3124
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0566: real time    0.0568
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.4601: real time    0.4617

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3730803E-04  (-0.2472071E-06)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882469 magnetization 

 Broyden mixing:
  rms(total) = 0.75520E-04    rms(broyden)= 0.75520E-04
  rms(prec ) = 0.92956E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4653
  8.2212  5.8626  3.0143  2.5954  2.5954  1.9456  1.4953  1.1658  1.1658  1.0694
  1.0694  0.9354  0.9129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.89981824
  Ewald energy   TEWEN  =      9849.55553781
  -Hartree energ DENC   =    -10552.17881527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90851001
  PAW double counting   =      1747.28446276    -1751.53825162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.22980311
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92192490 eV

  energy without entropy =      -40.92192490  energy(sigma->0) =      -40.92192490


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




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


    POTLOK:  cpu time    0.0854: real time    0.0859
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.2931: real time    0.2939
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0550: real time    0.0551
    MIXING:  cpu time    0.0051: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    0.4402: real time    0.4415

 eigenvalue-minimisations  :   394
 total energy-change (2. order) :-0.2129422E-04  (-0.1463268E-06)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882435 magnetization 

 Broyden mixing:
  rms(total) = 0.60608E-04    rms(broyden)= 0.60608E-04
  rms(prec ) = 0.67757E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5287
  8.4525  6.3658  3.7219  2.7589  2.4816  1.9105  1.9105  1.4390  1.1811  1.1811
  1.0491  1.0491  0.9457  0.9542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.89981824
  Ewald energy   TEWEN  =      9849.55553781
  -Hartree energ DENC   =    -10552.19111344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850661
  PAW double counting   =      1747.25204466    -1751.50587561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.21748075
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194619 eV

  energy without entropy =      -40.92194619  energy(sigma->0) =      -40.92194619


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




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


    POTLOK:  cpu time    0.0850: real time    0.0855
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.2705: real time    0.2714
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0551: real time    0.0552
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    0.4180: real time    0.4196

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.9734189E-05  (-0.4368256E-07)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882412 magnetization 

 Broyden mixing:
  rms(total) = 0.22696E-04    rms(broyden)= 0.22696E-04
  rms(prec ) = 0.26748E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5785
  8.6345  6.9072  4.3741  2.8552  2.4840  2.4840  1.8943  1.4975  1.1844  1.1844
  1.1057  1.1057  0.9456  0.9818  1.0392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.89981824
  Ewald energy   TEWEN  =      9849.55553781
  -Hartree energ DENC   =    -10552.20288152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850808
  PAW double counting   =      1747.24878342    -1751.50257687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.20576138
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92195593 eV

  energy without entropy =      -40.92195593  energy(sigma->0) =      -40.92195593


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




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


    POTLOK:  cpu time    0.0871: real time    0.0876
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.2710: real time    0.2719
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0550
    MIXING:  cpu time    0.0053: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.4190: real time    0.4205

 eigenvalue-minimisations  :   324
 total energy-change (2. order) :-0.3277231E-05  (-0.7589091E-08)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882403 magnetization 

 Broyden mixing:
  rms(total) = 0.19002E-04    rms(broyden)= 0.19002E-04
  rms(prec ) = 0.20438E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6045
  8.8155  7.2353  4.7284  2.9505  2.5539  2.5539  1.9655  1.9655  1.3856  1.1723
  1.1723  1.1246  1.1246  1.0398  0.9419  0.9419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.89981824
  Ewald energy   TEWEN  =      9849.55553781
  -Hartree energ DENC   =    -10552.20664517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90849461
  PAW double counting   =      1747.27146183    -1751.52524215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.20200065
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92195921 eV

  energy without entropy =      -40.92195921  energy(sigma->0) =      -40.92195921


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




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


    POTLOK:  cpu time    0.0873: real time    0.0881
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.2454: real time    0.2461
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0545: real time    0.0546
    MIXING:  cpu time    0.0054: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    0.3932: real time    0.3949

 eigenvalue-minimisations  :   294
 total energy-change (2. order) :-0.1348346E-05  (-0.8357116E-09)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882409 magnetization 

 Broyden mixing:
  rms(total) = 0.70326E-05    rms(broyden)= 0.70325E-05
  rms(prec ) = 0.78222E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6218
  8.9664  7.4968  5.2121  3.4261  2.7672  2.3850  2.3850  1.8952  1.4786  1.1813
  1.1813  1.1355  1.1355  1.0227  1.0227  0.9313  0.9474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.89981824
  Ewald energy   TEWEN  =      9849.55553781
  -Hartree energ DENC   =    -10552.20863826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850060
  PAW double counting   =      1747.26838078    -1751.52217062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.20000539
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92196055 eV

  energy without entropy =      -40.92196055  energy(sigma->0) =      -40.92196055


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




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


    POTLOK:  cpu time    0.0860: real time    0.0864
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.2453: real time    0.2459
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0549
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.3928: real time    0.3940

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.4715705E-06  (-0.5794428E-09)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882413 magnetization 

 Broyden mixing:
  rms(total) = 0.59421E-05    rms(broyden)= 0.59421E-05
  rms(prec ) = 0.62127E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6884
  9.1170  7.7474  5.5111  3.8394  2.7851  2.5479  2.5479  2.4610  1.9083  1.4616
  1.1728  1.1728  1.1199  1.1199  1.0005  0.9435  0.9676  0.9676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.89981824
  Ewald energy   TEWEN  =      9849.55553781
  -Hartree energ DENC   =    -10552.21029598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90851114
  PAW double counting   =      1747.26905976    -1751.52285554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.19835273
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92196103 eV

  energy without entropy =      -40.92196103  energy(sigma->0) =      -40.92196103


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




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


    POTLOK:  cpu time    0.0852: real time    0.0857
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.3809: real time    0.3819
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0549: real time    0.0550
    MIXING:  cpu time    0.0053: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    0.5289: real time    0.5309

 eigenvalue-minimisations  :   282
 total energy-change (2. order) :-0.2085301E-06  (-0.2028048E-09)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882407 magnetization 

 Broyden mixing:
  rms(total) = 0.37038E-05    rms(broyden)= 0.37037E-05
  rms(prec ) = 0.37837E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5961
  9.1819  7.7898  5.6234  3.9668  2.8726  2.4147  2.3539  2.3539  1.8801  1.4370
  1.1690  1.1690  1.2123  1.1031  0.9792  0.9792  1.0067  0.9019  0.9312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.89981824
  Ewald energy   TEWEN  =      9849.55553781
  -Hartree energ DENC   =    -10552.21009139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850643
  PAW double counting   =      1747.26843837    -1751.52222925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.19855773
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92196123 eV

  energy without entropy =      -40.92196123  energy(sigma->0) =      -40.92196123


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




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


    POTLOK:  cpu time    0.0865: real time    0.0870
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.2834: real time    0.2841
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0548: real time    0.0549
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.4313: real time    0.4327

 eigenvalue-minimisations  :   354
 total energy-change (2. order) :-0.1404078E-07  (-0.1340268E-10)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882410 magnetization 

 Broyden mixing:
  rms(total) = 0.10998E-05    rms(broyden)= 0.10998E-05
  rms(prec ) = 0.11709E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5749
  9.2895  7.8095  5.8315  4.1751  2.8706  2.7644  2.3963  1.9652  1.9652  1.3166
  1.2680  1.2680  1.2003  1.2003  1.1813  0.9461  0.9722  0.9722  1.0531  1.0531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.89981824
  Ewald energy   TEWEN  =      9849.55553781
  -Hartree energ DENC   =    -10552.21006216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850622
  PAW double counting   =      1747.26743976    -1751.52123196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.19858544
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92196125 eV

  energy without entropy =      -40.92196125  energy(sigma->0) =      -40.92196125


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




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


    POTLOK:  cpu time    0.0860: real time    0.0865
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.2379: real time    0.2385
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0569: real time    0.0570
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    0.3902: real time    0.3915

 eigenvalue-minimisations  :   258
 total energy-change (2. order) :-0.2200682E-07  (-0.9657291E-11)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882411 magnetization 

 Broyden mixing:
  rms(total) = 0.97617E-06    rms(broyden)= 0.97615E-06
  rms(prec ) = 0.10078E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5904
  9.2826  7.9082  5.9403  4.4837  3.2318  2.7641  2.4972  2.4972  1.9132  1.5455
  1.4853  1.4853  1.1654  1.1654  1.0977  1.0977  1.0011  1.0011  0.9469  0.9441
  0.9441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.89981824
  Ewald energy   TEWEN  =      9849.55553781
  -Hartree energ DENC   =    -10552.21003874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850579
  PAW double counting   =      1747.26644771    -1751.52024025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.19860812
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92196127 eV

  energy without entropy =      -40.92196127  energy(sigma->0) =      -40.92196127


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




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


    POTLOK:  cpu time    0.0870: real time    0.0874
    SETDIJ:  cpu time    0.0029: real time    0.0030
     EDDAV:  cpu time    0.2521: real time    0.2528
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0547: real time    0.0549
    MIXING:  cpu time    0.0058: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.4027: real time    0.4042

 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.1101716E-07  (-0.7766422E-11)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882410 magnetization 

 Broyden mixing:
  rms(total) = 0.37120E-06    rms(broyden)= 0.37117E-06
  rms(prec ) = 0.37942E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5589
  9.3054  7.9116  6.0009  4.6210  3.4911  2.8157  2.5071  2.5071  2.0985  1.9286
  1.4232  1.1008  1.1008  1.1743  1.1743  1.1840  1.0685  1.0685  0.9713  0.9713
  0.9362  0.9362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.89981824
  Ewald energy   TEWEN  =      9849.55553781
  -Hartree energ DENC   =    -10552.21000388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850606
  PAW double counting   =      1747.26740164    -1751.52119361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.19864383
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92196128 eV

  energy without entropy =      -40.92196128  energy(sigma->0) =      -40.92196128


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




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


    POTLOK:  cpu time    0.0880: real time    0.0885
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2858: real time    0.2865
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3759: real time    0.3771

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.1404032E-08  (-0.3739231E-12)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882410 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.89981824
  Ewald energy   TEWEN  =      9849.55553781
  -Hartree energ DENC   =    -10552.21000523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850608
  PAW double counting   =      1747.26739499    -1751.52118708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.19864237
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92196128 eV

  energy without entropy =      -40.92196128  energy(sigma->0) =      -40.92196128


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




 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 -60.5164       2 -60.5164       3 -41.1882       4 -41.1882       5 -73.2956
       6 -73.2956
 
 
 
 E-fermi :  -4.0632     XC(G=0):  -1.4394     alpha+bet : -1.1815


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.3730      2.00000
      2     -21.1683      2.00000
      3     -18.3257      2.00000
      4     -13.8824      2.00000
      5     -11.5148      2.00000
      6     -10.3097      2.00000
      7      -9.1709      2.00000
      8      -7.1300      2.00000
      9      -5.0940      2.00000
     10      -4.1910      2.00000
     11       0.0653      0.00000
     12       0.2528      0.00000
     13       0.9834      0.00000
     14       1.1026      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9776      2.00000
      2     -20.8645      2.00000
      3     -18.0322      2.00000
      4     -13.4905      2.00000
      5     -12.0311      2.00000
      6     -11.3143      2.00000
      7      -9.4269      2.00000
      8      -8.6255      2.00000
      9      -5.1145      2.00000
     10      -4.1119      2.00000
     11       0.5326      0.00000
     12       0.6072      0.00000
     13       1.5217      0.00000
     14       1.6427      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8095      2.00000
      2     -20.1741      2.00000
      3     -17.4411      2.00000
      4     -14.6084      2.00000
      5     -12.3530      2.00000
      6     -12.0597      2.00000
      7     -10.8547      2.00000
      8      -9.8238      2.00000
      9      -5.3244      2.00000
     10      -4.3102      2.00000
     11       0.8169      0.00000
     12       1.7686      0.00000
     13       1.8447      0.00000
     14       3.1389      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9532      2.00000
      2     -20.7979      2.00000
      3     -16.8618      2.00000
      4     -14.7708      2.00000
      5     -14.4075      2.00000
      6     -12.6039      2.00000
      7     -10.7909      2.00000
      8      -9.7072      2.00000
      9      -5.6806      2.00000
     10      -5.1063      2.00000
     11       1.4422      0.00000
     12       3.2716      0.00000
     13       3.6305      0.00000
     14       4.4457      0.00000

 k-point     5 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.9527      2.00000
      2     -22.7927      2.00000
      3     -16.5141      2.00000
      4     -13.0781      2.00000
      5     -12.5143      2.00000
      6      -9.9573      2.00000
      7      -9.0946      2.00000
      8      -7.7669      2.00000
      9      -5.6388      2.00000
     10      -4.7332      2.00000
     11       0.4848      0.00000
     12       0.6761      0.00000
     13       1.5598      0.00000
     14       1.6725      0.00000

 k-point     6 :       0.1429    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.5606      2.00000
      2     -22.4415      2.00000
      3     -16.3165      2.00000
      4     -12.7451      2.00000
      5     -12.3753      2.00000
      6     -11.5890      2.00000
      7      -9.5888      2.00000
      8      -8.9376      2.00000
      9      -5.4619      2.00000
     10      -4.6537      2.00000
     11       0.9718      0.00000
     12       1.0060      0.00000
     13       2.0955      0.00000
     14       2.2169      0.00000

 k-point     7 :       0.2857    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.4063      2.00000
      2     -21.4814      2.00000
      3     -16.5361      2.00000
      4     -13.7248      2.00000
      5     -13.4293      2.00000
      6     -11.6182      2.00000
      7     -10.9145      2.00000
      8      -9.5234      2.00000
      9      -5.3929      2.00000
     10      -4.8249      2.00000
     11       1.1045      0.00000
     12       2.2864      0.00000
     13       2.6555      0.00000
     14       3.7222      0.00000

 k-point     8 :       0.4286    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.6033      2.00000
      2     -20.9005      2.00000
      3     -17.7765      2.00000
      4     -16.1263      2.00000
      5     -13.0186      2.00000
      6     -11.5844      2.00000
      7     -10.2821      2.00000
      8      -9.6497      2.00000
      9      -5.8060      2.00000
     10      -5.5413      2.00000
     11       1.7897      0.00000
     12       3.4230      0.00000
     13       3.7634      0.00000
     14       4.7317      0.00000

 k-point     9 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.7172      2.00000
      2     -24.7172      2.00000
      3     -14.3370      2.00000
      4     -14.3370      2.00000
      5     -10.7515      2.00000
      6     -10.7515      2.00000
      7      -8.9901      2.00000
      8      -8.9901      2.00000
      9      -5.7328      2.00000
     10      -5.7328      2.00000
     11       1.7873      0.00000
     12       1.7873      0.00000
     13       2.3686      0.00000
     14       2.3686      0.00000

 k-point    10 :       0.1429    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.3372      2.00000
      2     -24.3372      2.00000
      3     -14.2019      2.00000
      4     -14.2019      2.00000
      5     -11.0257      2.00000
      6     -11.0257      2.00000
      7     -10.0954      2.00000
      8     -10.0954      2.00000
      9      -5.5904      2.00000
     10      -5.5904      2.00000
     11       2.2008      0.00000
     12       2.2008      0.00000
     13       2.8028      0.00000
     14       2.8028      0.00000

 k-point    11 :       0.2857    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.2350      2.00000
      2     -23.2350      2.00000
      3     -15.1508      2.00000
      4     -15.1508      2.00000
      5     -12.2130      2.00000
      6     -12.2130      2.00000
      7      -9.8786      2.00000
      8      -9.8786      2.00000
      9      -5.5401      2.00000
     10      -5.5401      2.00000
     11       2.2389      0.00000
     12       2.2389      0.00000
     13       3.7615      0.00000
     14       3.7615      0.00000

 k-point    12 :       0.4286    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.6888      2.00000
      2     -21.6888      2.00000
      3     -17.6166      2.00000
      4     -17.6166      2.00000
      5     -11.5905      2.00000
      6     -11.5904      2.00000
      7      -9.5879      2.00000
      8      -9.5879      2.00000
      9      -5.8432      2.00000
     10      -5.8432      2.00000
     11       2.0834      0.00000
     12       2.0834      0.00000
     13       4.0647      0.00000
     14       4.0647      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
 10.345  13.760  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.760  18.302  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.471   0.003   0.000   8.756  -0.005  -0.000
 -0.002  -0.002   0.003  -4.478  -0.000  -0.005   8.772   0.000
  0.000   0.000   0.000  -0.000  -4.479  -0.000   0.000   8.773
  0.018   0.023   8.756  -0.005  -0.000 -19.293   0.010   0.000
  0.005   0.007  -0.005   8.772   0.000   0.010 -19.326  -0.000
 -0.000  -0.000  -0.000   0.000   8.773   0.000  -0.000 -19.327
 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    0.0092: real time    0.0092
    FORNL :  cpu time    0.0140: real time    0.0142
    STRESS:  cpu time    0.1466: real time    0.1475
    FORCOR:  cpu time    0.0963: real time    0.0966
    FORHAR:  cpu time    0.0280: real time    0.0281
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0001: real time    0.0003

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.41901

 E6    (eV) :    -0.3034
 E8    (eV) :    -0.1156
 % E8        : 27.60
    FORVDW:  cpu time    0.0239: real time    0.0256

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     4.89982     4.89982     4.89982
  Ewald   10495.37635-11109.68060 10463.85944    -0.00000     0.00000    -0.00000
  Hartree 10488.02916-10415.85120 10480.03202    -0.00000     0.00000     0.00000
  E(xc)     -79.46340   -80.34701   -79.46360    -0.00000     0.00000     0.00000
  Local  -21202.03202 21271.44442-21168.38219     0.00000    -0.00000     0.00000
  n-local   -35.76350   -43.42667   -36.18728    -0.00000     0.00000     0.22710
  augment     1.21711     2.43108     1.36899     0.00000    -0.00000     0.00000
  Kinetic   327.26574   369.56512   333.40948     0.00000    -0.00000    -1.56410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42341    -0.06741    -0.42701     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89416    -1.03244    -0.89033     0.00000     0.00000     0.00000
  in kB      -3.94158    -4.55115    -3.92469     0.00000     0.00000     0.00000
  external pressure =       -4.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      363.46
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 38.000000000  0.000000000     0.000000000  0.026315789  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 38.000000000  4.019559860     0.420249298  0.026315789  0.248783458


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.304E-08 -.216E+03 -.748E+01   -.666E-07 0.222E+03 0.933E+01   -.112E-17 -.566E+01 -.177E+01   -.139E-16 0.694E-06 0.454E-06
   0.529E-07 0.216E+03 -.748E+01   0.666E-07 -.222E+03 0.933E+01   -.370E-18 0.566E+01 -.177E+01   0.221E-14 -.694E-06 0.454E-06
   0.637E-10 -.174E+03 -.102E+02   -.141E-08 0.179E+03 0.114E+02   -.931E-20 -.526E+01 -.129E+01   0.147E-15 -.907E-08 0.274E-07
   0.222E-07 0.174E+03 -.102E+02   0.141E-08 -.179E+03 0.114E+02   -.122E-19 0.526E+01 -.129E+01   0.308E-15 0.907E-08 0.274E-07
   0.165E-08 -.223E+03 0.131E+02   -.701E-07 0.247E+03 -.208E+02   0.581E-18 -.239E+02 0.769E+01   -.392E-14 -.150E-05 -.228E-06
   0.167E-06 0.223E+03 0.131E+02   0.701E-07 -.247E+03 -.208E+02   0.123E-17 0.239E+02 0.769E+01   0.166E-14 0.150E-05 -.228E-06
 -----------------------------------------------------------------------------------------------
   0.246E-06 0.502E-05 -.927E+01   0.773E-14 0.000E+00 -.355E-14   0.302E-18 0.000E+00 0.927E+01   0.401E-15 0.229E-11 0.506E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.38443      2.34553        -0.000000      0.156583      0.072916
      1.18977     37.61557      0.33575        -0.000000     -0.156583      0.072916
      0.00000      1.47913      2.60717        -0.000000     -0.325722     -0.073467
      1.18977     36.52087      0.59739        -0.000000      0.325722     -0.073467
      0.00000      0.28453      0.86320         0.000000     -0.231498      0.000552
      1.18977     37.71547      2.87298         0.000000      0.231498      0.000552
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000072


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.34097475 eV

  energy  without entropy=      -41.34097475  energy(sigma->0) =      -41.34097475
  enthalpy is  TOTEN    =       -41.34074790 eV   P V=        0.00022685



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


    POTLOK:  cpu time    0.0918: real time    0.0922


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


     LOOP+:  cpu time   12.8157: real time   12.8792
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    59198. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       5702. kBytes
   fftplans  :       7278. kBytes
   grid      :      13011. kBytes
   one-center:          3. kBytes
   wavefun   :       3204. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       13.819
                            User time (sec):       13.283
                          System time (sec):        0.536
                         Elapsed time (sec):       13.894
  
                   Maximum memory used (kb):      106084.
                   Average memory used (kb):           0.
  
                          Minor page faults:        44376
                          Major page faults:            0
                 Voluntary context switches:         1758
