 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.27  11:16:16
 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 direct lattice
  velocities in cartesian coordinates
 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  0.013  0.584-   3 1.11   6 1.46   6 1.46   5 1.48
   2  0.500  0.987  0.084-   4 1.11   5 1.46   5 1.46   6 1.48
   3  0.000  0.049  0.647-   1 1.11
   4  0.500  0.951  0.147-   2 1.11
   5  0.000  0.009  0.216-   2 1.46   2 1.46   1 1.48
   6  0.500  0.991  0.716-   1 1.46   1 1.46   2 1.48
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     2.3705255749
 B/A-ratio  =     1.6888966623
 C/A-ratio  =    12.6554213621
  
  Lattice vectors:
  
 A1 = (  -2.3705255749,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0035727314)
 A3 = (   0.0000000000, -30.0000000000,   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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000   179.999999     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3    -1.000000   179.999999     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     15 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.125000  0.000000  0.000000      2.000000
  0.250000  0.000000  0.000000      2.000000
  0.375000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.000000  0.250000      2.000000
  0.125000  0.000000  0.250000      4.000000
  0.250000  0.000000  0.250000      4.000000
  0.375000  0.000000  0.250000      4.000000
  0.500000  0.000000  0.250000      2.000000
  0.000000  0.000000  0.500000      1.000000
  0.125000  0.000000  0.500000      2.000000
  0.250000  0.000000  0.500000      2.000000
  0.375000  0.000000  0.500000      2.000000
  0.500000  0.000000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.052731  0.000000  0.000000      2.000000
  0.105462  0.000000  0.000000      2.000000
  0.158193  0.000000  0.000000      2.000000
  0.210924  0.000000  0.000000      1.000000
  0.000000  0.000000  0.062444      2.000000
  0.052731  0.000000  0.062444      4.000000
  0.105462  0.000000  0.062444      4.000000
  0.158193  0.000000  0.062444      4.000000
  0.210924  0.000000  0.062444      2.000000
  0.000000  0.000000  0.124888      1.000000
  0.052731  0.000000  0.124888      2.000000
  0.105462  0.000000  0.124888      2.000000
  0.158193  0.000000  0.124888      2.000000
  0.210924  0.000000  0.124888      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     15   k-points in BZ     NKDIM =     15   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 = 268800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11816
   dimension x,y,z NGX =    24 NGY =  280 NGZ =   40
   dimension x,y,z NGXF=    48 NGYF=  560 NGZF=   80
   support grid    NGXF=    48 NGYF=  560 NGZF=   80
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.83, 15.52, 16.61 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.66, 31.03, 33.22 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.   5.47 69.19  9.23*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # 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=  -0.128E-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.               =      47.45       320.23
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.675482  1.276475  6.208006  0.456276
  Thomas-Fermi vector in A             =   1.752511
 
 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 :      284.72
      direct lattice vectors                 reciprocal lattice vectors
     2.370525575  0.000000000  0.000000000     0.421847379  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.003572731     0.000000000  0.000000000  0.249776904

  length of vectors
     2.370525575 30.000000000  4.003572731     0.421847379  0.033333333  0.249776904


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.031
   0.05273092  0.00000000  0.00000000       0.062
   0.10546184  0.00000000  0.00000000       0.062
   0.15819277  0.00000000  0.00000000       0.062
   0.21092369  0.00000000  0.00000000       0.031
   0.00000000  0.00000000  0.06244423       0.062
   0.05273092  0.00000000  0.06244423       0.125
   0.10546184  0.00000000  0.06244423       0.125
   0.15819277  0.00000000  0.06244423       0.125
   0.21092369  0.00000000  0.06244423       0.062
   0.00000000  0.00000000  0.12488845       0.031
   0.05273092  0.00000000  0.12488845       0.062
   0.10546184  0.00000000  0.12488845       0.062
   0.15819277  0.00000000  0.12488845       0.062
   0.21092369  0.00000000  0.12488845       0.031
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.031
   0.12500000  0.00000000  0.00000000       0.062
   0.25000000  0.00000000  0.00000000       0.062
   0.37500000  0.00000000  0.00000000       0.062
   0.50000000  0.00000000  0.00000000       0.031
   0.00000000  0.00000000  0.25000000       0.062
   0.12500000  0.00000000  0.25000000       0.125
   0.25000000  0.00000000  0.25000000       0.125
   0.37500000  0.00000000  0.25000000       0.125
   0.50000000  0.00000000  0.25000000       0.062
   0.00000000  0.00000000  0.50000000       0.031
   0.12500000  0.00000000  0.50000000       0.062
   0.25000000  0.00000000  0.50000000       0.062
   0.37500000  0.00000000  0.50000000       0.062
   0.50000000  0.00000000  0.50000000       0.031
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.01292794  0.58421472
   0.50000000  0.98707206  0.08421472
   0.00000000  0.04911783  0.64688197
   0.50000000  0.95088217  0.14688197
   0.00000000  0.00910220  0.21580334
   0.50000000  0.99089780  0.71580332
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.38783819  2.33894613
   1.18526279 29.61216181  0.33715977
   0.00000000  1.47353498  2.58983900
   1.18526279 28.52646502  0.58805263
   0.00000000  0.27306605  0.86398435
   1.18526279 29.72693395  2.86577066
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   14727
 k-point  2 :   0.1250 0.0000 0.0000  plane waves:   14697
 k-point  3 :   0.2500 0.0000 0.0000  plane waves:   14621
 k-point  4 :   0.3750 0.0000 0.0000  plane waves:   14563
 k-point  5 :   0.5000 0.0000 0.0000  plane waves:   14562
 k-point  6 :   0.0000 0.0000 0.2500  plane waves:   14652
 k-point  7 :   0.1250 0.0000 0.2500  plane waves:   14670
 k-point  8 :   0.2500 0.0000 0.2500  plane waves:   14652
 k-point  9 :   0.3750 0.0000 0.2500  plane waves:   14576
 k-point 10 :   0.5000 0.0000 0.2500  plane waves:   14504
 k-point 11 :   0.0000 0.0000 0.5000  plane waves:   14714
 k-point 12 :   0.1250 0.0000 0.5000  plane waves:   14706
 k-point 13 :   0.2500 0.0000 0.5000  plane waves:   14660
 k-point 14 :   0.3750 0.0000 0.5000  plane waves:   14594
 k-point 15 :   0.5000 0.0000 0.5000  plane waves:   14552

 maximum and minimum number of plane-waves per node :      1870     1796

 maximum number of plane-waves:     14727
 maximum index in each direction: 
   IXMAX=    5   IYMAX=   69   IZMAX=    9
   IXMIN=   -5   IYMIN=  -69   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    54505. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       5565. kBytes
   fftplans  :       5662. kBytes
   grid      :      10120. kBytes
   one-center:          3. kBytes
   wavefun   :       3155. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY =139   NGZ = 19
  (NGX  = 48   NGY  =560   NGZ  = 80)
  gives a total of  29051 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          810 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.269
 Maximum number of real-space cells 7x 1x 4
 Maximum number of reciprocal cells 1x11x 2

    FEWALD:  cpu time    0.0015: real time    0.0015


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


    POTLOK:  cpu time    0.0775: real time    0.0787
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.2723: real time    0.2750
       DOS:  cpu time    0.0004: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.3524: real time    0.3565

 eigenvalue-minimisations  :   420
 total energy-change (2. order) : 0.2156837E+03  (-0.8698016E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8043.30906429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.40348657
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00014402
  eigenvalues    EBANDS =       -68.52736563
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       215.68372480 eV

  energy without entropy =      215.68386882  energy(sigma->0) =      215.68379681


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




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


     EDDAV:  cpu time    0.3849: real time    0.3859
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3850: real time    0.3860

 eigenvalue-minimisations  :   738
 total energy-change (2. order) :-0.2209327E+03  (-0.1966443E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8043.30906429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.40348657
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -289.46019457
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.24896012 eV

  energy without entropy =       -5.24896012  energy(sigma->0) =       -5.24896012


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




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


     EDDAV:  cpu time    0.2847: real time    0.2858
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2848: real time    0.2859

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.3667579E+02  (-0.3660453E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8043.30906429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.40348657
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -326.13598483
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.92475037 eV

  energy without entropy =      -41.92475037  energy(sigma->0) =      -41.92475037


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




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


     EDDAV:  cpu time    0.3395: real time    0.3408
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3397: real time    0.3410

 eigenvalue-minimisations  :   582
 total energy-change (2. order) :-0.1131243E+01  (-0.1125987E+01)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8043.30906429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.40348657
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -327.26722831
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.05599386 eV

  energy without entropy =      -43.05599386  energy(sigma->0) =      -43.05599386


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




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


     EDDAV:  cpu time    0.3232: real time    0.3241
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0488: real time    0.0490
    MIXING:  cpu time    0.0037: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.3759: real time    0.3773

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.2339820E-01  (-0.2333986E-01)
 number of electron      20.0000002 magnetization 
 augmentation part        0.7806060 magnetization 

 Broyden mixing:
  rms(total) = 0.10563E+01    rms(broyden)= 0.10563E+01
  rms(prec ) = 0.10827E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8043.30906429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.40348657
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -327.29062651
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.07939206 eV

  energy without entropy =      -43.07939206  energy(sigma->0) =      -43.07939206


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




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


    POTLOK:  cpu time    0.0663: real time    0.0666
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.3324: real time    0.3339
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0457: real time    0.0459
    MIXING:  cpu time    0.0036: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.4492: real time    0.4514

 eigenvalue-minimisations  :   576
 total energy-change (2. order) : 0.1701122E+01  (-0.3177219E+00)
 number of electron      20.0000002 magnetization 
 augmentation part        0.7159658 magnetization 

 Broyden mixing:
  rms(total) = 0.56026E+00    rms(broyden)= 0.56026E+00
  rms(prec ) = 0.57126E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6634
  1.6634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8069.73349004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.72444260
  PAW double counting   =       998.68067030    -1002.61239519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -300.09284510
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.37826989 eV

  energy without entropy =      -41.37826989  energy(sigma->0) =      -41.37826989


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




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


    POTLOK:  cpu time    0.0644: real time    0.0752
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.3305: real time    0.3314
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0481: real time    0.0482
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.4477: real time    0.4595

 eigenvalue-minimisations  :   582
 total energy-change (2. order) : 0.4129424E+00  (-0.7835083E-01)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6990919 magnetization 

 Broyden mixing:
  rms(total) = 0.21275E+00    rms(broyden)= 0.21275E+00
  rms(prec ) = 0.21589E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7845
  1.1980  2.3709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8090.21592590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.72671020
  PAW double counting   =      1467.55361075    -1471.76537289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.91969719
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.96532749 eV

  energy without entropy =      -40.96532749  energy(sigma->0) =      -40.96532749


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




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


    POTLOK:  cpu time    0.0645: real time    0.0650
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.3404: real time    0.3415
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0530: real time    0.0532
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.4633: real time    0.4651

 eigenvalue-minimisations  :   600
 total energy-change (2. order) : 0.3311462E-01  (-0.1001614E-01)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6985735 magnetization 

 Broyden mixing:
  rms(total) = 0.55729E-01    rms(broyden)= 0.55729E-01
  rms(prec ) = 0.57956E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7543
  1.1275  2.3440  1.7912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8099.21710029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.08881614
  PAW double counting   =      1747.78274767    -1752.08316597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -271.15885797
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.93221287 eV

  energy without entropy =      -40.93221287  energy(sigma->0) =      -40.93221287


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




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


    POTLOK:  cpu time    0.0666: real time    0.0670
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.3486: real time    0.3497
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0458: real time    0.0459
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.4652: real time    0.4667

 eigenvalue-minimisations  :   616
 total energy-change (2. order) : 0.4344120E-02  (-0.1341587E-02)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6983335 magnetization 

 Broyden mixing:
  rms(total) = 0.11984E-01    rms(broyden)= 0.11984E-01
  rms(prec ) = 0.15904E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6473
  2.4675  1.0919  1.0919  1.9381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8101.67261635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.08264641
  PAW double counting   =      1778.82302340    -1783.10710322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -268.70916653
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92786875 eV

  energy without entropy =      -40.92786875  energy(sigma->0) =      -40.92786875


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




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


    POTLOK:  cpu time    0.0643: real time    0.0647
    SETDIJ:  cpu time    0.0033: real time    0.0034
     EDDAV:  cpu time    0.3354: real time    0.3363
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0462
    MIXING:  cpu time    0.0035: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.4528: real time    0.4544

 eigenvalue-minimisations  :   594
 total energy-change (2. order) : 0.1261112E-02  (-0.1008333E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6980670 magnetization 

 Broyden mixing:
  rms(total) = 0.71129E-02    rms(broyden)= 0.71129E-02
  rms(prec ) = 0.10942E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6887
  2.3412  2.3412  1.0164  1.3269  1.4177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8103.76027867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.10163321
  PAW double counting   =      1789.30022962    -1793.58296473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.64057461
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92660763 eV

  energy without entropy =      -40.92660763  energy(sigma->0) =      -40.92660763


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




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


    POTLOK:  cpu time    0.0657: real time    0.0661
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.3155: real time    0.3166
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0461: real time    0.0463
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.4316: real time    0.4332

 eigenvalue-minimisations  :   558
 total energy-change (2. order) : 0.6066394E-03  (-0.1485049E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6980946 magnetization 

 Broyden mixing:
  rms(total) = 0.47805E-02    rms(broyden)= 0.47805E-02
  rms(prec ) = 0.70876E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7517
  3.0530  2.5643  1.6998  1.0289  1.0822  1.0822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8106.90137405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.11404623
  PAW double counting   =      1783.58509599    -1787.86470144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.51441528
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92600099 eV

  energy without entropy =      -40.92600099  energy(sigma->0) =      -40.92600099


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




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


    POTLOK:  cpu time    0.0658: real time    0.0663
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.3160: real time    0.3169
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0458: real time    0.0460
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.4321: real time    0.4337

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4668910E-04  (-0.6842172E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6974736 magnetization 

 Broyden mixing:
  rms(total) = 0.27012E-02    rms(broyden)= 0.27012E-02
  rms(prec ) = 0.40793E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9698
  4.0454  2.6372  2.0784  1.8660  0.9431  1.1093  1.1093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8109.34708875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13102167
  PAW double counting   =      1785.81221647    -1790.09136748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -261.08617713
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92604768 eV

  energy without entropy =      -40.92604768  energy(sigma->0) =      -40.92604768


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




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


    POTLOK:  cpu time    0.0657: real time    0.0662
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2915: real time    0.2923
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0461
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.4082: real time    0.4095

 eigenvalue-minimisations  :   498
 total energy-change (2. order) :-0.7124240E-03  (-0.1818628E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6974465 magnetization 

 Broyden mixing:
  rms(total) = 0.15775E-02    rms(broyden)= 0.15775E-02
  rms(prec ) = 0.21487E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1056
  5.5129  2.5152  2.5152  1.5546  1.4821  0.9408  1.1620  1.1620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8111.16999216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13322770
  PAW double counting   =      1783.70622239    -1787.98416162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -259.26740396
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92676011 eV

  energy without entropy =      -40.92676011  energy(sigma->0) =      -40.92676011


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




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


    POTLOK:  cpu time    0.0658: real time    0.0664
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.3055: real time    0.3065
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0458: real time    0.0460
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.4220: real time    0.4238

 eigenvalue-minimisations  :   522
 total energy-change (2. order) :-0.3982301E-03  (-0.9460922E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6974127 magnetization 

 Broyden mixing:
  rms(total) = 0.76018E-03    rms(broyden)= 0.76017E-03
  rms(prec ) = 0.10653E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2799
  7.0616  3.0064  2.3247  2.2424  1.5708  0.9499  1.1125  1.1256  1.1256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8112.13220902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13604367
  PAW double counting   =      1783.57869603    -1787.85738738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.30764918
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92715834 eV

  energy without entropy =      -40.92715834  energy(sigma->0) =      -40.92715834


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




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


    POTLOK:  cpu time    0.0652: real time    0.0656
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.3052: real time    0.3060
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0459: real time    0.0461
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.4214: real time    0.4228

 eigenvalue-minimisations  :   522
 total energy-change (2. order) :-0.3113869E-03  (-0.2823696E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6974125 magnetization 

 Broyden mixing:
  rms(total) = 0.46323E-03    rms(broyden)= 0.46323E-03
  rms(prec ) = 0.60316E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3703
  7.1639  3.9837  2.5881  2.0345  2.0345  1.6238  1.1521  1.1521  0.9469  1.0238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8112.42760836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13418053
  PAW double counting   =      1783.38467641    -1787.66324661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.01081924
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92746972 eV

  energy without entropy =      -40.92746972  energy(sigma->0) =      -40.92746972


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




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


    POTLOK:  cpu time    0.0650: real time    0.0655
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.3131: real time    0.3141
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0484: real time    0.0485
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.4316: real time    0.4332

 eigenvalue-minimisations  :   486
 total energy-change (2. order) :-0.2475425E-03  (-0.2868310E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6973958 magnetization 

 Broyden mixing:
  rms(total) = 0.25217E-03    rms(broyden)= 0.25217E-03
  rms(prec ) = 0.30080E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4228
  7.8675  4.6246  2.7237  2.5280  2.0621  1.5122  1.1419  1.1419  1.1704  0.9675
  0.9113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8112.54614002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13417729
  PAW double counting   =      1783.89256461    -1788.17102559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.89264110
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92771727 eV

  energy without entropy =      -40.92771727  energy(sigma->0) =      -40.92771727


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




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


    POTLOK:  cpu time    0.0649: real time    0.0653
    SETDIJ:  cpu time    0.0036: real time    0.0036
     EDDAV:  cpu time    0.3013: real time    0.3024
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0472: real time    0.0477
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.4210: real time    0.4231

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.6431107E-04  (-0.6502370E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6973896 magnetization 

 Broyden mixing:
  rms(total) = 0.14475E-03    rms(broyden)= 0.14475E-03
  rms(prec ) = 0.17495E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4289
  8.0962  5.0864  2.8240  2.5474  1.8754  1.8754  1.4990  1.1612  1.1612  0.9409
  0.9896  1.0897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8112.59347043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13424516
  PAW double counting   =      1783.67767905    -1787.95606717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.84551573
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92778158 eV

  energy without entropy =      -40.92778158  energy(sigma->0) =      -40.92778158


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




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


    POTLOK:  cpu time    0.0643: real time    0.0647
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3079: real time    0.3087
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0462: real time    0.0463
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.4234: real time    0.4249

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.2848419E-04  (-0.2009498E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6973973 magnetization 

 Broyden mixing:
  rms(total) = 0.50997E-04    rms(broyden)= 0.50997E-04
  rms(prec ) = 0.79477E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4463
  8.0912  5.7316  2.9227  2.6004  2.6004  1.9704  1.4666  1.1570  1.1570  1.1369
  1.0974  0.9352  0.9352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8112.61317044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13407668
  PAW double counting   =      1783.63659612    -1787.91503214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.82562782
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92781006 eV

  energy without entropy =      -40.92781006  energy(sigma->0) =      -40.92781006


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




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


    POTLOK:  cpu time    0.0652: real time    0.0656
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2940: real time    0.2948
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0462: real time    0.0464
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.4106: real time    0.4120

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.1673833E-04  (-0.1333850E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6973969 magnetization 

 Broyden mixing:
  rms(total) = 0.45238E-04    rms(broyden)= 0.45238E-04
  rms(prec ) = 0.58351E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4887
  8.1665  6.1708  3.5465  2.7408  2.5379  1.9139  1.9139  1.5034  1.1605  1.1605
  0.9467  0.9896  1.0456  1.0456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8112.62440549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13404018
  PAW double counting   =      1783.61427748    -1787.89274889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.81433762
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92782680 eV

  energy without entropy =      -40.92782680  energy(sigma->0) =      -40.92782680


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




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


    POTLOK:  cpu time    0.0649: real time    0.0654
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2707: real time    0.2716
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0461
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.3867: real time    0.3882

 eigenvalue-minimisations  :   450
 total energy-change (2. order) :-0.7565136E-05  (-0.4570157E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6973942 magnetization 

 Broyden mixing:
  rms(total) = 0.19919E-04    rms(broyden)= 0.19919E-04
  rms(prec ) = 0.27503E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5232
  8.2071  6.6781  4.2407  2.8440  2.4637  2.4637  1.8836  1.4577  1.1472  1.1472
  1.1978  1.1978  0.9548  0.9826  0.9826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8112.63723124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13406144
  PAW double counting   =      1783.61518055    -1787.89362539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.80156727
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92783437 eV

  energy without entropy =      -40.92783437  energy(sigma->0) =      -40.92783437


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




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


    POTLOK:  cpu time    0.0662: real time    0.0666
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.2570: real time    0.2579
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0459: real time    0.0460
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.3739: real time    0.3754

 eigenvalue-minimisations  :   402
 total energy-change (2. order) :-0.2512376E-05  (-0.5222900E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6973947 magnetization 

 Broyden mixing:
  rms(total) = 0.11179E-04    rms(broyden)= 0.11179E-04
  rms(prec ) = 0.15287E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5757
  8.2840  7.1535  4.7451  2.9877  2.4930  2.4930  2.1432  1.9516  1.4357  1.1482
  1.1482  1.1682  1.1682  0.9492  0.9492  0.9933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8112.64304264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13403550
  PAW double counting   =      1783.62621681    -1787.90465159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.79574251
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92783688 eV

  energy without entropy =      -40.92783688  energy(sigma->0) =      -40.92783688


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




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


    POTLOK:  cpu time    0.0662: real time    0.0666
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2426: real time    0.2431
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0461
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.3604: real time    0.3615

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.1479443E-05  (-0.9754424E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6973947 magnetization 

 Broyden mixing:
  rms(total) = 0.44915E-05    rms(broyden)= 0.44914E-05
  rms(prec ) = 0.60957E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6463
  8.2065  8.2065  5.3694  3.6042  2.7767  2.3724  2.3724  1.8746  1.4100  1.1446
  1.1446  1.2355  1.2355  1.1421  0.9456  0.9456  1.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8112.64650454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13404665
  PAW double counting   =      1783.62784969    -1787.90629230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.79228541
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92783836 eV

  energy without entropy =      -40.92783836  energy(sigma->0) =      -40.92783836


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




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


    POTLOK:  cpu time    0.0658: real time    0.0662
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2425: real time    0.2430
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0458: real time    0.0459
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.3592: real time    0.3603

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.4513961E-06  (-0.4143131E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6973945 magnetization 

 Broyden mixing:
  rms(total) = 0.36977E-05    rms(broyden)= 0.36977E-05
  rms(prec ) = 0.40548E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7388
  8.6752  8.6752  5.6871  4.1062  2.8200  2.5518  2.5518  2.2989  1.8846  1.4457
  1.1438  1.1438  1.2023  1.2023  1.0430  0.9577  0.9577  0.9521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8112.64842309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13405672
  PAW double counting   =      1783.62907210    -1787.90751595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.79037613
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92783881 eV

  energy without entropy =      -40.92783881  energy(sigma->0) =      -40.92783881


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




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


    POTLOK:  cpu time    0.0667: real time    0.0672
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.2427: real time    0.2433
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0459: real time    0.0460
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.3604: real time    0.3616

 eigenvalue-minimisations  :   378
 total energy-change (2. order) :-0.1673079E-06  (-0.1518768E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6973946 magnetization 

 Broyden mixing:
  rms(total) = 0.13225E-05    rms(broyden)= 0.13225E-05
  rms(prec ) = 0.14061E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6845
  9.2778  8.3407  5.8369  4.1908  2.8934  2.6993  2.4735  2.0618  1.8574  1.4415
  1.4415  1.1476  1.1476  1.1733  1.1733  0.9771  0.9771  0.9471  0.9471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8112.64831628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13405044
  PAW double counting   =      1783.62687810    -1787.90532133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.79047746
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92783898 eV

  energy without entropy =      -40.92783898  energy(sigma->0) =      -40.92783898


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




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


    POTLOK:  cpu time    0.0664: real time    0.0668
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2619: real time    0.2625
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0457: real time    0.0459
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.3796: real time    0.3808

 eigenvalue-minimisations  :   438
 total energy-change (2. order) :-0.1617764E-07  (-0.1304024E-10)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6973948 magnetization 

 Broyden mixing:
  rms(total) = 0.11214E-05    rms(broyden)= 0.11214E-05
  rms(prec ) = 0.11668E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6884
  9.4253  8.3136  5.9186  4.2795  3.0630  2.6985  2.4701  2.4701  2.0031  1.7240
  1.5543  1.1448  1.1448  1.2644  1.2644  1.1480  1.0063  0.9614  0.9614  0.9531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8112.64830208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13404958
  PAW double counting   =      1783.62540740    -1787.90385083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.79049060
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92783899 eV

  energy without entropy =      -40.92783899  energy(sigma->0) =      -40.92783899


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




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


    POTLOK:  cpu time    0.0674: real time    0.0679
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2328: real time    0.2334
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0458: real time    0.0459
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.3515: real time    0.3527

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.1050103E-07  (-0.9257040E-11)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6973947 magnetization 

 Broyden mixing:
  rms(total) = 0.31145E-06    rms(broyden)= 0.31141E-06
  rms(prec ) = 0.32838E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6420
  9.4638  8.3357  5.9200  4.4387  3.2823  2.7524  2.4796  2.4796  1.9073  1.9073
  1.3202  1.3202  1.3124  1.3124  1.1460  1.1460  1.0685  1.0286  0.9513  0.9513
  0.9573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8112.64839142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13405084
  PAW double counting   =      1783.62587236    -1787.90431569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.79040263
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92783900 eV

  energy without entropy =      -40.92783900  energy(sigma->0) =      -40.92783900


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




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


    POTLOK:  cpu time    0.0677: real time    0.0681
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2522: real time    0.2528
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3211: real time    0.3221

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1446779E-08  (-0.1100869E-11)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6973947 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.25491552
  Ewald energy   TEWEN  =      7404.02381574
  -Hartree energ DENC   =     -8112.64831152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.13404992
  PAW double counting   =      1783.62614227    -1787.90458538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.79048184
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92783900 eV

  energy without entropy =      -40.92783900  energy(sigma->0) =      -40.92783900


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




 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 -60.2166       2 -60.2166       3 -40.9922       4 -40.9922       5 -73.0032
       6 -73.0032
 
 
 
 E-fermi :  -3.7819     XC(G=0):  -1.8213     alpha+bet : -1.5083


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2236      2.00000
      2     -20.9497      2.00000
      3     -18.1576      2.00000
      4     -13.6945      2.00000
      5     -11.3194      2.00000
      6     -10.1046      2.00000
      7      -8.9285      2.00000
      8      -6.8892      2.00000
      9      -4.7315      2.00000
     10      -3.9160      2.00000
     11       0.3464      0.00000
     12       0.5143      0.00000
     13       1.2814      0.00000
     14       1.4939      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9183      2.00000
      2     -20.7129      2.00000
      3     -17.9265      2.00000
      4     -13.3903      2.00000
      5     -11.4915      2.00000
      6     -11.1523      2.00000
      7      -9.1198      2.00000
      8      -8.0906      2.00000
      9      -4.7516      2.00000
     10      -3.8434      2.00000
     11       0.7084      0.00000
     12       0.7937      0.00000
     13       1.6926      0.00000
     14       1.9079      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0126      2.00000
      2     -20.1090      2.00000
      3     -17.3798      2.00000
      4     -13.9387      2.00000
      5     -12.4928      2.00000
      6     -11.2986      2.00000
      7     -10.2511      2.00000
      8      -9.5862      2.00000
      9      -4.9041      2.00000
     10      -3.9276      2.00000
     11       1.2249      0.00000
     12       1.7357      0.00000
     13       1.7551      0.00000
     14       2.9307      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.5475      2.00000
      2     -20.0173      2.00000
      3     -17.0564      2.00000
      4     -14.6603      2.00000
      5     -13.5482      2.00000
      6     -11.6617      2.00000
      7     -11.1854      2.00000
      8      -9.4839      2.00000
      9      -5.2896      2.00000
     10      -4.4850      2.00000
     11       1.3313      0.00000
     12       3.1697      0.00000
     13       3.2978      0.00000
     14       5.0407      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6614      2.00000
      2     -21.6614      2.00000
      3     -15.7458      2.00000
      4     -15.7458      2.00000
      5     -13.3714      2.00000
      6     -13.3714      2.00000
      7      -9.8851      2.00000
      8      -9.8851      2.00000
      9      -5.2371      2.00000
     10      -5.2371      2.00000
     11       2.7005      0.00000
     12       2.7005      0.00000
     13       5.0257      0.00000
     14       5.0257      0.00000

 k-point     6 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.7996      2.00000
      2     -22.6069      2.00000
      3     -16.3143      2.00000
      4     -12.8837      2.00000
      5     -12.3088      2.00000
      6      -9.7484      2.00000
      7      -8.8648      2.00000
      8      -7.5335      2.00000
      9      -5.3101      2.00000
     10      -4.4533      2.00000
     11       0.7687      0.00000
     12       0.9550      0.00000
     13       1.8559      0.00000
     14       2.0541      0.00000

 k-point     7 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.4969      2.00000
      2     -22.3345      2.00000
      3     -16.1520      2.00000
      4     -12.6213      2.00000
      5     -12.1820      2.00000
      6     -11.0733      2.00000
      7      -9.1797      2.00000
      8      -8.5655      2.00000
      9      -5.1632      2.00000
     10      -4.3820      2.00000
     11       1.1468      0.00000
     12       1.2286      0.00000
     13       2.2670      0.00000
     14       2.4784      0.00000

 k-point     8 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.6005      2.00000
      2     -21.5638      2.00000
      3     -16.0825      2.00000
      4     -13.3012      2.00000
      5     -12.6352      2.00000
      6     -11.7091      2.00000
      7     -10.6189      2.00000
      8      -9.1704      2.00000
      9      -5.0351      2.00000
     10      -4.4467      2.00000
     11       1.4676      0.00000
     12       2.1964      0.00000
     13       2.7431      0.00000
     14       3.5245      0.00000

 k-point     9 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1630      2.00000
      2     -20.6668      2.00000
      3     -17.3533      2.00000
      4     -14.9238      2.00000
      5     -13.2835      2.00000
      6     -10.9502      2.00000
      7     -10.5663      2.00000
      8      -9.4875      2.00000
      9      -5.3195      2.00000
     10      -4.9580      2.00000
     11       1.6838      0.00000
     12       3.6191      0.00000
     13       3.6835      0.00000
     14       5.0649      0.00000

 k-point    10 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.4086      2.00000
      2     -21.4086      2.00000
      3     -17.0449      2.00000
      4     -17.0449      2.00000
      5     -12.0859      2.00000
      6     -12.0859      2.00000
      7      -9.5973      2.00000
      8      -9.5973      2.00000
      9      -5.5291      2.00000
     10      -5.5291      2.00000
     11       3.0020      0.00000
     12       3.0020      0.00000
     13       4.8382      0.00000
     14       4.8382      0.00000

 k-point    11 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5527      2.00000
      2     -24.5527      2.00000
      3     -14.1281      2.00000
      4     -14.1281      2.00000
      5     -10.5348      2.00000
      6     -10.5348      2.00000
      7      -8.7705      2.00000
      8      -8.7705      2.00000
      9      -5.4423      2.00000
     10      -5.4423      2.00000
     11       2.0966      0.00000
     12       2.0966      0.00000
     13       2.6813      0.00000
     14       2.6813      0.00000

 k-point    12 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2590      2.00000
      2     -24.2590      2.00000
      3     -14.0051      2.00000
      4     -14.0051      2.00000
      5     -10.6742      2.00000
      6     -10.6742      2.00000
      7      -9.7622      2.00000
      8      -9.7622      2.00000
      9      -5.3226      2.00000
     10      -5.3226      2.00000
     11       2.4455      0.00000
     12       2.4455      0.00000
     13       3.0181      0.00000
     14       3.0181      0.00000

 k-point    13 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.3976      2.00000
      2     -23.3976      2.00000
      3     -14.4099      2.00000
      4     -14.4099      2.00000
      5     -11.9858      2.00000
      6     -11.9858      2.00000
      7      -9.7710      2.00000
      8      -9.7710      2.00000
      9      -5.2166      2.00000
     10      -5.2166      2.00000
     11       2.6804      0.00000
     12       2.6804      0.00000
     13       3.7948      0.00000
     14       3.7948      0.00000

 k-point    14 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.0787      2.00000
      2     -22.0787      2.00000
      3     -16.5616      2.00000
      4     -16.5616      2.00000
      5     -11.6508      2.00000
      6     -11.6508      2.00000
      7      -9.4494      2.00000
      8      -9.4494      2.00000
      9      -5.4109      2.00000
     10      -5.4109      2.00000
     11       2.5043      0.00000
     12       2.5043      0.00000
     13       4.3325      0.00000
     14       4.3325      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.0720      2.00000
      2     -21.0720      2.00000
      3     -17.9982      2.00000
      4     -17.9982      2.00000
      5     -11.2094      2.00000
      6     -11.2094      2.00000
      7      -9.3840      2.00000
      8      -9.3840      2.00000
      9      -5.6041      2.00000
     10      -5.6041      2.00000
     11       2.4411      0.00000
     12       2.4411      0.00000
     13       4.6529      0.00000
     14       4.6529      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
 10.328  13.737  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.737  18.271  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.454   0.003   0.000   8.723  -0.005  -0.000
 -0.002  -0.002   0.003  -4.462  -0.000  -0.005   8.738   0.000
  0.000   0.000   0.000  -0.000  -4.463  -0.000   0.000   8.740
  0.018   0.023   8.723  -0.005  -0.000 -19.225   0.010   0.000
  0.005   0.007  -0.005   8.738   0.000   0.010 -19.258  -0.000
 -0.000  -0.000  -0.000   0.000   8.740   0.000  -0.000 -19.260
 total augmentation occupancy for first ion, spin component:           1
  7.358  -3.265  -0.112   0.010   0.000  -0.040  -0.005   0.000
 -3.265   1.549   0.157   0.023   0.000   0.030   0.005   0.000
 -0.112   0.157   1.621   0.030   0.000   0.128  -0.004   0.000
  0.010   0.023   0.030   1.461   0.000  -0.004   0.134   0.000
  0.000   0.000   0.000   0.000   1.512   0.000   0.000   0.140
 -0.040   0.030   0.128  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.134   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.140   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0460: real time    0.0462
    FORLOC:  cpu time    0.0072: real time    0.0072
    FORNL :  cpu time    0.0143: real time    0.0145
    STRESS:  cpu time    0.1442: real time    0.1448
    FORCOR:  cpu time    0.0714: real time    0.0716
    FORHAR:  cpu time    0.0212: real time    0.0214
    MIXING:  cpu time    0.0046: real time    0.0046
    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)   -0.42258

 E6    (eV) :    -0.3060
 E8    (eV) :    -0.1166
 % E8        : 27.59
    FORVDW:  cpu time    0.0246: real time    0.0268

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.25492     6.25492     6.25492
  Ewald    8053.32980 -8668.60216  8019.29589    -0.00000     0.00000    -0.00000
  Hartree  8048.98501 -7976.65601  8040.31933    -0.00000     0.00000     0.00000
  E(xc)     -79.68020   -80.58289   -79.68935    -0.00000     0.00000     0.00000
  Local  -16321.84183 16389.95245-16285.46771     0.00000    -0.00000     0.00000
  n-local   -36.25639   -43.95607   -36.72371    -0.00000     0.00000     0.21248
  augment     1.21250     2.43487     1.37712     0.00000    -0.00000    -0.00000
  Kinetic   328.42282   371.16592   335.06534     0.00000    -0.00000    -1.49761
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42731    -0.06819    -0.43154     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00067    -0.05716     0.00029     0.00000     0.00000     0.00000
  in kB      -0.00378    -0.32164     0.00166     0.00000     0.00000     0.00000
  external pressure =       -0.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      284.72
      direct lattice vectors                 reciprocal lattice vectors
     2.370525575  0.000000000  0.000000000     0.421847379  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.003572731     0.000000000  0.000000000  0.249776904

  length of vectors
     2.370525575 30.000000000  4.003572731     0.421847379  0.033333333  0.249776904


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.312E-08 -.216E+03 -.728E+01   -.676E-07 0.221E+03 0.904E+01   -.154E-17 -.575E+01 -.177E+01   -.273E-14 -.848E-06 -.139E-06
   0.523E-07 0.216E+03 -.728E+01   0.676E-07 -.221E+03 0.904E+01   -.475E-17 0.575E+01 -.177E+01   -.187E-14 0.848E-06 -.139E-06
   0.665E-10 -.172E+03 -.101E+02   -.145E-08 0.177E+03 0.114E+02   0.732E-19 -.543E+01 -.128E+01   -.352E-15 0.112E-05 0.211E-06
   0.224E-07 0.172E+03 -.101E+02   0.145E-08 -.177E+03 0.114E+02   -.713E-19 0.543E+01 -.128E+01   -.260E-15 -.112E-05 0.211E-06
   0.171E-08 -.215E+03 0.128E+02   -.713E-07 0.238E+03 -.204E+02   -.156E-17 -.234E+02 0.759E+01   -.235E-14 0.225E-06 -.192E-08
   0.165E-06 0.215E+03 0.128E+02   0.713E-07 -.238E+03 -.204E+02   -.690E-18 0.234E+02 0.759E+01   0.352E-14 -.225E-06 -.192E-08
 -----------------------------------------------------------------------------------------------
   0.245E-06 0.517E-05 -.907E+01   0.657E-14 -.284E-13 -.355E-14   -.853E-17 -.355E-14 0.907E+01   -.404E-14 -.177E-12 0.141E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.38784      2.33895        -0.000000     -0.000335     -0.000227
      1.18526     29.61216      0.33716        -0.000000      0.000335     -0.000227
      0.00000      1.47353      2.58984         0.000000      0.000385      0.000317
      1.18526     28.52647      0.58805         0.000000     -0.000385      0.000317
      0.00000      0.27307      0.86398         0.000000     -0.000300     -0.000090
      1.18526     29.72693      2.86577        -0.000000      0.000300     -0.000090
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000340


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.35041877 eV

  energy  without entropy=      -41.35041877  energy(sigma->0) =      -41.35041877
  enthalpy is  TOTEN    =       -41.35024106 eV   P V=        0.00017771



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


    POTLOK:  cpu time    0.0701: real time    0.0703


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


     LOOP+:  cpu time   11.1219: real time   11.1783
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    54505. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       5565. kBytes
   fftplans  :       5662. kBytes
   grid      :      10120. kBytes
   one-center:          3. kBytes
   wavefun   :       3155. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       12.051
                            User time (sec):       11.626
                          System time (sec):        0.425
                         Elapsed time (sec):       12.163
  
                   Maximum memory used (kb):      100092.
                   Average memory used (kb):           0.
  
                          Minor page faults:        33069
                          Major page faults:            0
                 Voluntary context switches:         1143
