 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.27  11:13:43
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    2 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.013  0.584-   3 1.13   6 1.46   6 1.46   5 1.49
   2  0.500  0.987  0.084-   4 1.13   5 1.46   5 1.46   6 1.49
   3  0.000  0.049  0.649-   1 1.13
   4  0.500  0.951  0.149-   2 1.13
   5  0.000  0.009  0.215-   2 1.46   2 1.46   1 1.49
   6  0.500  0.991  0.715-   1 1.46   1 1.46   2 1.49
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     2.3795399666
 B/A-ratio  =     1.6892172086
 C/A-ratio  =    12.6074789334
  
  Lattice vectors:
  
 A1 = (  -2.3795399666,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0195598602)
 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     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3    -1.000000   180.000000     0.000000     1.000000     0.000000    -0.500000     0.000000    -0.500000
    4     1.000000   179.999999     0.000000     0.000000     1.000000    -0.500000     0.000000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     18 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.100000  0.000000  0.000000      2.000000
  0.200000  0.000000  0.000000      2.000000
  0.300000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.000000  0.250000      2.000000
  0.100000  0.000000  0.250000      4.000000
  0.200000  0.000000  0.250000      4.000000
  0.300000  0.000000  0.250000      4.000000
  0.400000  0.000000  0.250000      4.000000
  0.500000  0.000000  0.250000      2.000000
  0.000000  0.000000  0.500000      1.000000
  0.100000  0.000000  0.500000      2.000000
  0.200000  0.000000  0.500000      2.000000
  0.300000  0.000000  0.500000      2.000000
  0.400000  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
  0.042025  0.000000  0.000000      2.000000
  0.084050  0.000000  0.000000      2.000000
  0.126075  0.000000  0.000000      2.000000
  0.168100  0.000000  0.000000      2.000000
  0.210125  0.000000  0.000000      1.000000
  0.000000  0.000000  0.062196      2.000000
  0.042025  0.000000  0.062196      4.000000
  0.084050  0.000000  0.062196      4.000000
  0.126075  0.000000  0.062196      4.000000
  0.168100  0.000000  0.062196      4.000000
  0.210125  0.000000  0.062196      2.000000
  0.000000  0.000000  0.124392      1.000000
  0.042025  0.000000  0.124392      2.000000
  0.084050  0.000000  0.124392      2.000000
  0.126075  0.000000  0.124392      2.000000
  0.168100  0.000000  0.124392      2.000000
  0.210125  0.000000  0.124392      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     18   k-points in BZ     NKDIM =     18   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=  11726
   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  16.77, 15.52, 16.54 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.54, 31.03, 33.09 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

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

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.   5.49 69.19  9.27*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-07   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-06   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

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

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      47.82       322.73
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.673732  1.273169  6.175888  0.453915
  Thomas-Fermi vector in A             =   1.750240
 
 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 :      286.94
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 30.000000000  4.019559860     0.420249298  0.033333333  0.248783458


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.025
   0.04202493  0.00000000  0.00000000       0.050
   0.08404986  0.00000000  0.00000000       0.050
   0.12607479  0.00000000  0.00000000       0.050
   0.16809972  0.00000000  0.00000000       0.050
   0.21012465  0.00000000  0.00000000       0.025
   0.00000000  0.00000000  0.06219586       0.050
   0.04202493  0.00000000  0.06219586       0.100
   0.08404986  0.00000000  0.06219586       0.100
   0.12607479  0.00000000  0.06219586       0.100
   0.16809972  0.00000000  0.06219586       0.100
   0.21012465  0.00000000  0.06219586       0.050
   0.00000000  0.00000000  0.12439173       0.025
   0.04202493  0.00000000  0.12439173       0.050
   0.08404986  0.00000000  0.12439173       0.050
   0.12607479  0.00000000  0.12439173       0.050
   0.16809972  0.00000000  0.12439173       0.050
   0.21012465  0.00000000  0.12439173       0.025
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.025
   0.10000000  0.00000000  0.00000000       0.050
   0.20000000  0.00000000  0.00000000       0.050
   0.30000000  0.00000000  0.00000000       0.050
   0.40000000  0.00000000  0.00000000       0.050
   0.50000000  0.00000000  0.00000000       0.025
   0.00000000  0.00000000  0.25000000       0.050
   0.10000000  0.00000000  0.25000000       0.100
   0.20000000  0.00000000  0.25000000       0.100
   0.30000000  0.00000000  0.25000000       0.100
   0.40000000  0.00000000  0.25000000       0.100
   0.50000000  0.00000000  0.25000000       0.050
   0.00000000  0.00000000  0.50000000       0.025
   0.10000000  0.00000000  0.50000000       0.050
   0.20000000  0.00000000  0.50000000       0.050
   0.30000000  0.00000000  0.50000000       0.050
   0.40000000  0.00000000  0.50000000       0.050
   0.50000000  0.00000000  0.50000000       0.025
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.01281426  0.58353001
   0.50000000  0.98718574  0.08353001
   0.00000000  0.04930434  0.64862001
   0.50000000  0.95069566  0.14862001
   0.00000000  0.00948422  0.21475001
   0.50000000  0.99051578  0.71474999
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.38442790  2.34553380
   1.18976998 29.61557210  0.33575387
   0.00000000  1.47913011  2.60716695
   1.18976998 28.52086989  0.59738702
   0.00000000  0.28452668  0.86320051
   1.18976998 29.71547332  2.87298038
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   14815
 k-point  2 :   0.1000 0.0000 0.0000  plane waves:   14837
 k-point  3 :   0.2000 0.0000 0.0000  plane waves:   14753
 k-point  4 :   0.3000 0.0000 0.0000  plane waves:   14723
 k-point  5 :   0.4000 0.0000 0.0000  plane waves:   14689
 k-point  6 :   0.5000 0.0000 0.0000  plane waves:   14682
 k-point  7 :   0.0000 0.0000 0.2500  plane waves:   14807
 k-point  8 :   0.1000 0.0000 0.2500  plane waves:   14788
 k-point  9 :   0.2000 0.0000 0.2500  plane waves:   14783
 k-point 10 :   0.3000 0.0000 0.2500  plane waves:   14738
 k-point 11 :   0.4000 0.0000 0.2500  plane waves:   14678
 k-point 12 :   0.5000 0.0000 0.2500  plane waves:   14596
 k-point 13 :   0.0000 0.0000 0.5000  plane waves:   14818
 k-point 14 :   0.1000 0.0000 0.5000  plane waves:   14794
 k-point 15 :   0.2000 0.0000 0.5000  plane waves:   14776
 k-point 16 :   0.3000 0.0000 0.5000  plane waves:   14746
 k-point 17 :   0.4000 0.0000 0.5000  plane waves:   14706
 k-point 18 :   0.5000 0.0000 0.5000  plane waves:   14584

 maximum and minimum number of plane-waves per node :      1875     1812

 maximum number of plane-waves:     14837
 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    56190. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       6628. kBytes
   fftplans  :       5662. kBytes
   grid      :      10120. kBytes
   one-center:          3. kBytes
   wavefun   :       3777. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 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          806 (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    0.0738: real time    0.0834
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.3111: real time    0.3129
       DOS:  cpu time    0.0005: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.3865: real time    0.3980

 eigenvalue-minimisations  :   512
 total energy-change (2. order) : 0.2129134E+03  (-0.8588636E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00017580
  eigenvalues    EBANDS =       -68.90220075
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       212.91344953 eV

  energy without entropy =      212.91362533  energy(sigma->0) =      212.91353743


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




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


     EDDAV:  cpu time    0.4605: real time    0.4619
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.4606: real time    0.4620

 eigenvalue-minimisations  :   906
 total energy-change (2. order) :-0.2200405E+03  (-0.1948485E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -288.94292032
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.12709424 eV

  energy without entropy =       -7.12709424  energy(sigma->0) =       -7.12709424


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




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


     EDDAV:  cpu time    0.3492: real time    0.3504
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3494: real time    0.3506

 eigenvalue-minimisations  :   594
 total energy-change (2. order) :-0.3475286E+02  (-0.3468995E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -323.69577923
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.87995315 eV

  energy without entropy =      -41.87995315  energy(sigma->0) =      -41.87995315


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




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


     EDDAV:  cpu time    0.3873: real time    0.3890
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3875: real time    0.3892

 eigenvalue-minimisations  :   718
 total energy-change (2. order) :-0.1096728E+01  (-0.1093925E+01)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -324.79250675
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.97668068 eV

  energy without entropy =      -42.97668068  energy(sigma->0) =      -42.97668068


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




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


     EDDAV:  cpu time    0.3893: real time    0.3906
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0508: real time    0.0513
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.4445: real time    0.4465

 eigenvalue-minimisations  :   718
 total energy-change (2. order) :-0.1979305E-01  (-0.1975445E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7702168 magnetization 

 Broyden mixing:
  rms(total) = 0.10400E+01    rms(broyden)= 0.10399E+01
  rms(prec ) = 0.10661E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -324.81229980
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.99647373 eV

  energy without entropy =      -42.99647373  energy(sigma->0) =      -42.99647373


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




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


    POTLOK:  cpu time    0.0643: real time    0.0646
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.3954: real time    0.3969
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0477: real time    0.0478
    MIXING:  cpu time    0.0038: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.5129: real time    0.5151

 eigenvalue-minimisations  :   740
 total energy-change (2. order) : 0.1642499E+01  (-0.3179668E+00)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7052280 magnetization 

 Broyden mixing:
  rms(total) = 0.55252E+00    rms(broyden)= 0.55252E+00
  rms(prec ) = 0.56335E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6395
  1.6395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8002.75168583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.52966777
  PAW double counting   =       988.72200499     -992.64174067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -298.29294748
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.35397486 eV

  energy without entropy =      -41.35397486  energy(sigma->0) =      -41.35397486


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




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


    POTLOK:  cpu time    0.0634: real time    0.0638
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.3847: real time    0.3858
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0560: real time    0.0562
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.5093: real time    0.5111

 eigenvalue-minimisations  :   696
 total energy-change (2. order) : 0.3936680E+00  (-0.7228163E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6904444 magnetization 

 Broyden mixing:
  rms(total) = 0.21216E+00    rms(broyden)= 0.21216E+00
  rms(prec ) = 0.21534E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7624
  1.1707  2.3542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8022.26155004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.49006602
  PAW double counting   =      1436.31955437    -1440.50377757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.08532606
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.96030691 eV

  energy without entropy =      -40.96030691  energy(sigma->0) =      -40.96030691


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




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


    POTLOK:  cpu time    0.0654: real time    0.0657
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.3802: real time    0.3812
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0475: real time    0.0476
    MIXING:  cpu time    0.0035: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.4974: real time    0.4989

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.3312587E-01  (-0.1002301E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6893015 magnetization 

 Broyden mixing:
  rms(total) = 0.56518E-01    rms(broyden)= 0.56518E-01
  rms(prec ) = 0.58706E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7530
  1.1060  2.3541  1.7988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8031.28678147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.86118059
  PAW double counting   =      1709.54370279    -1713.81853170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.30747762
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92718104 eV

  energy without entropy =      -40.92718104  energy(sigma->0) =      -40.92718104


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




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


    POTLOK:  cpu time    0.0629: real time    0.0635
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.4004: real time    0.4015
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0475: real time    0.0477
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.5162: real time    0.5181

 eigenvalue-minimisations  :   730
 total energy-change (2. order) : 0.4522578E-02  (-0.1316386E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6890815 magnetization 

 Broyden mixing:
  rms(total) = 0.11376E-01    rms(broyden)= 0.11376E-01
  rms(prec ) = 0.15359E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6367
  2.4600  1.0801  1.0801  1.9266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8033.79221999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85794612
  PAW double counting   =      1743.49940046    -1747.75865905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.80985238
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92265846 eV

  energy without entropy =      -40.92265846  energy(sigma->0) =      -40.92265846


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




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


    POTLOK:  cpu time    0.0632: real time    0.0637
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.3874: real time    0.3886
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0475: real time    0.0476
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.5038: real time    0.5056

 eigenvalue-minimisations  :   718
 total energy-change (2. order) : 0.1189173E-02  (-0.9287913E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6888277 magnetization 

 Broyden mixing:
  rms(total) = 0.70902E-02    rms(broyden)= 0.70902E-02
  rms(prec ) = 0.10893E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6976
  2.3688  2.3688  1.0120  1.2433  1.4948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8035.77435276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.87562956
  PAW double counting   =      1752.44715683    -1756.70515444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.84547485
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92146929 eV

  energy without entropy =      -40.92146929  energy(sigma->0) =      -40.92146929


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




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


    POTLOK:  cpu time    0.0633: real time    0.0638
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.3693: real time    0.3710
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0479: real time    0.0480
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.4866: real time    0.4888

 eigenvalue-minimisations  :   684
 total energy-change (2. order) : 0.6445348E-03  (-0.1653623E-03)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6888552 magnetization 

 Broyden mixing:
  rms(total) = 0.48738E-02    rms(broyden)= 0.48737E-02
  rms(prec ) = 0.70179E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7426
  2.9998  2.5573  1.6828  1.0210  1.0974  1.0974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8039.05798384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.88916368
  PAW double counting   =      1747.33897835    -1751.59364026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.57806905
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92082476 eV

  energy without entropy =      -40.92082476  energy(sigma->0) =      -40.92082476


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




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


    POTLOK:  cpu time    0.0643: real time    0.0648
    SETDIJ:  cpu time    0.0014: real time    0.0015
     EDDAV:  cpu time    0.3689: real time    0.3702
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0476: real time    0.0478
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.4861: real time    0.4880

 eigenvalue-minimisations  :   670
 total energy-change (2. order) :-0.7145429E-04  (-0.5935545E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882271 magnetization 

 Broyden mixing:
  rms(total) = 0.27195E-02    rms(broyden)= 0.27195E-02
  rms(prec ) = 0.41050E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9656
  4.0074  2.6578  2.1450  1.8121  1.1011  1.1011  0.9346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8041.25291859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90484131
  PAW double counting   =      1749.54580812    -1753.80014608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.39920735
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92089621 eV

  energy without entropy =      -40.92089621  energy(sigma->0) =      -40.92089621


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




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


    POTLOK:  cpu time    0.0644: real time    0.0649
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.3478: real time    0.3488
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0477: real time    0.0479
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.4650: real time    0.4667

 eigenvalue-minimisations  :   618
 total energy-change (2. order) :-0.7066401E-03  (-0.1927948E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882102 magnetization 

 Broyden mixing:
  rms(total) = 0.16176E-02    rms(broyden)= 0.16176E-02
  rms(prec ) = 0.21724E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0709
  5.3513  2.4515  2.4515  0.9332  1.5272  1.5272  1.1626  1.1626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8043.10699720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90746922
  PAW double counting   =      1747.18823445    -1751.44133553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.54970016
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92160285 eV

  energy without entropy =      -40.92160285  energy(sigma->0) =      -40.92160285


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




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


    POTLOK:  cpu time    0.0639: real time    0.0644
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.3557: real time    0.3567
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0513: real time    0.0515
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.4765: real time    0.4782

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.3932768E-03  (-0.8369334E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881981 magnetization 

 Broyden mixing:
  rms(total) = 0.80190E-03    rms(broyden)= 0.80189E-03
  rms(prec ) = 0.11171E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2576
  6.9651  2.9969  2.3972  2.1241  1.5392  1.1301  1.1301  0.9440  1.0919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.01193008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.91015124
  PAW double counting   =      1747.23127736    -1751.48509108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.64712994
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92199613 eV

  energy without entropy =      -40.92199613  energy(sigma->0) =      -40.92199613


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




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


    POTLOK:  cpu time    0.0646: real time    0.0649
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.3595: real time    0.3605
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0505: real time    0.0507
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.4800: real time    0.4815

 eigenvalue-minimisations  :   648
 total energy-change (2. order) :-0.3027510E-03  (-0.3085220E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881798 magnetization 

 Broyden mixing:
  rms(total) = 0.44171E-03    rms(broyden)= 0.44171E-03
  rms(prec ) = 0.59224E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3649
  7.2218  3.8585  2.6016  2.0703  2.0703  1.5482  1.1553  1.1553  0.9414  1.0261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.34035801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90851253
  PAW double counting   =      1747.01268192    -1751.26645755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.31740414
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92229888 eV

  energy without entropy =      -40.92229888  energy(sigma->0) =      -40.92229888


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




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


    POTLOK:  cpu time    0.0631: real time    0.0635
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.3347: real time    0.3359
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0477: real time    0.0478
    MIXING:  cpu time    0.0065: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.4538: real time    0.4556

 eigenvalue-minimisations  :   588
 total energy-change (2. order) :-0.2553817E-03  (-0.2731682E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881641 magnetization 

 Broyden mixing:
  rms(total) = 0.22316E-03    rms(broyden)= 0.22316E-03
  rms(prec ) = 0.27678E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4213
  7.9369  4.5589  2.7019  2.5782  1.9887  1.4887  1.1455  1.1455  0.9844  0.9257
  1.1795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.48537238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90860707
  PAW double counting   =      1747.47051476    -1751.72415046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.17287961
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92255426 eV

  energy without entropy =      -40.92255426  energy(sigma->0) =      -40.92255426


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




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


    POTLOK:  cpu time    0.0631: real time    0.0636
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.3444: real time    0.3454
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0476: real time    0.0477
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.4605: real time    0.4621

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.6714639E-04  (-0.7272947E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881616 magnetization 

 Broyden mixing:
  rms(total) = 0.13906E-03    rms(broyden)= 0.13906E-03
  rms(prec ) = 0.17027E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4526
  8.1057  5.1325  2.8035  2.5652  2.0084  2.0084  1.4624  1.1608  1.1608  0.9353
  0.9870  1.1017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.51672989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90845469
  PAW double counting   =      1747.28191327    -1751.53546006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.14152579
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92262141 eV

  energy without entropy =      -40.92262141  energy(sigma->0) =      -40.92262141


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




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


    POTLOK:  cpu time    0.0654: real time    0.0659
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3580: real time    0.3591
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0477: real time    0.0478
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.4761: real time    0.4778

 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.3194360E-04  (-0.2631763E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881699 magnetization 

 Broyden mixing:
  rms(total) = 0.50722E-04    rms(broyden)= 0.50722E-04
  rms(prec ) = 0.75938E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4410
  8.1058  5.7052  2.9788  2.5688  2.5688  1.9636  1.4748  1.1584  1.1584  1.1376
  1.0691  0.9357  0.9084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.53852531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90831377
  PAW double counting   =      1747.23644882    -1751.49007625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.11954075
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92265335 eV

  energy without entropy =      -40.92265335  energy(sigma->0) =      -40.92265335


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




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


    POTLOK:  cpu time    0.0636: real time    0.0640
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.3411: real time    0.3422
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0478: real time    0.0479
    MIXING:  cpu time    0.0040: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.4586: real time    0.4603

 eigenvalue-minimisations  :   588
 total energy-change (2. order) :-0.1251997E-04  (-0.7710528E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881687 magnetization 

 Broyden mixing:
  rms(total) = 0.49518E-04    rms(broyden)= 0.49518E-04
  rms(prec ) = 0.62227E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4890
  8.1673  6.1585  3.5560  2.7443  2.5238  1.9397  1.9397  1.4647  1.1650  1.1650
  0.9386  1.0020  1.0407  1.0407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.54976626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90832440
  PAW double counting   =      1747.22299083    -1751.47664832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.10829289
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92266587 eV

  energy without entropy =      -40.92266587  energy(sigma->0) =      -40.92266587


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




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


    POTLOK:  cpu time    0.0637: real time    0.0642
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.3121: real time    0.3131
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0477: real time    0.0478
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.4290: real time    0.4307

 eigenvalue-minimisations  :   532
 total energy-change (2. order) :-0.8273941E-05  (-0.5247458E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881655 magnetization 

 Broyden mixing:
  rms(total) = 0.21769E-04    rms(broyden)= 0.21769E-04
  rms(prec ) = 0.28607E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5237
  8.2599  6.6155  4.2467  2.8253  2.4769  2.4769  1.8802  1.4889  1.1693  1.1693
  1.1523  1.1523  0.9403  1.0005  1.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.56262041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90833159
  PAW double counting   =      1747.21819919    -1751.47182317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.09548771
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92267414 eV

  energy without entropy =      -40.92267414  energy(sigma->0) =      -40.92267414


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




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


    POTLOK:  cpu time    0.0639: real time    0.0643
    SETDIJ:  cpu time    0.0017: real time    0.0018
     EDDAV:  cpu time    0.2893: real time    0.2902
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0478: real time    0.0479
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.4071: real time    0.4085

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.2398125E-05  (-0.5321930E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881660 magnetization 

 Broyden mixing:
  rms(total) = 0.15729E-04    rms(broyden)= 0.15729E-04
  rms(prec ) = 0.18992E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5704
  8.2009  7.2392  4.6843  3.0314  2.4605  2.3042  2.3042  1.9042  1.4268  1.1535
  1.1535  1.1847  1.1847  0.9415  0.9711  0.9810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.56743078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90829816
  PAW double counting   =      1747.23234418    -1751.48595417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.09066031
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92267654 eV

  energy without entropy =      -40.92267654  energy(sigma->0) =      -40.92267654


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




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


    POTLOK:  cpu time    0.0644: real time    0.0648
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2865: real time    0.2878
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0476: real time    0.0478
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.4045: real time    0.4063

 eigenvalue-minimisations  :   450
 total energy-change (2. order) :-0.1429256E-05  (-0.1029267E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881662 magnetization 

 Broyden mixing:
  rms(total) = 0.45782E-05    rms(broyden)= 0.45781E-05
  rms(prec ) = 0.61968E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6464
  8.3431  8.0582  5.3790  3.5745  2.7862  2.3853  2.3853  1.8877  1.4564  1.1533
  1.1533  1.2032  1.2032  1.1276  0.9345  1.0032  0.9554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57134910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90831566
  PAW double counting   =      1747.23294331    -1751.48656873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08674548
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92267797 eV

  energy without entropy =      -40.92267797  energy(sigma->0) =      -40.92267797


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




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


    POTLOK:  cpu time    0.0643: real time    0.0648
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2801: real time    0.2808
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0478: real time    0.0479
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.3977: real time    0.3992

 eigenvalue-minimisations  :   450
 total energy-change (2. order) :-0.4696035E-06  (-0.4563563E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881663 magnetization 

 Broyden mixing:
  rms(total) = 0.44882E-05    rms(broyden)= 0.44882E-05
  rms(prec ) = 0.48346E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7188
  8.6509  8.5640  5.6536  3.9791  2.8717  2.4428  2.4428  2.4299  1.8818  1.4525
  1.1550  1.1550  1.1941  1.1941  1.0145  0.9387  0.9591  0.9591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57324850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90832269
  PAW double counting   =      1747.23341753    -1751.48704326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08485327
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92267844 eV

  energy without entropy =      -40.92267844  energy(sigma->0) =      -40.92267844


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




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


    POTLOK:  cpu time    0.0641: real time    0.0646
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2903: real time    0.2911
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0477: real time    0.0478
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.4084: real time    0.4099

 eigenvalue-minimisations  :   462
 total energy-change (2. order) :-0.1587562E-06  (-0.1551741E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881660 magnetization 

 Broyden mixing:
  rms(total) = 0.26532E-05    rms(broyden)= 0.26532E-05
  rms(prec ) = 0.27494E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6763
  9.2386  8.3440  5.7895  4.1430  2.8763  2.6978  2.3884  2.1887  1.8094  1.4696
  1.4696  1.1540  1.1540  1.1303  1.1303  0.9933  0.9933  0.9395  0.9395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57320294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90831823
  PAW double counting   =      1747.23316341    -1751.48678513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08489854
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92267860 eV

  energy without entropy =      -40.92267860  energy(sigma->0) =      -40.92267860


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




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


    POTLOK:  cpu time    0.0642: real time    0.0646
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.3042: real time    0.3051
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0479: real time    0.0481
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.4227: real time    0.4242

 eigenvalue-minimisations  :   522
 total energy-change (2. order) :-0.2128559E-07  (-0.1620406E-10)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881662 magnetization 

 Broyden mixing:
  rms(total) = 0.57503E-06    rms(broyden)= 0.57500E-06
  rms(prec ) = 0.62944E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6314
  9.3792  8.3163  5.8839  4.2223  2.9215  2.7267  2.4354  1.9489  1.9489  1.5867
  1.5867  1.1575  1.1575  1.2639  1.1886  0.9382  0.9714  0.9714  1.0111  1.0111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57309156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90831681
  PAW double counting   =      1747.23087744    -1751.48450052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08500717
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92267862 eV

  energy without entropy =      -40.92267862  energy(sigma->0) =      -40.92267862


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




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


    POTLOK:  cpu time    0.0655: real time    0.0660
    SETDIJ:  cpu time    0.0132: real time    0.0132
     EDDAV:  cpu time    0.2802: real time    0.2813
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3590: real time    0.3606

 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.8032202E-08  (-0.4005818E-11)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881662 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57315153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90831723
  PAW double counting   =      1747.23079662    -1751.48441992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08494740
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92267863 eV

  energy without entropy =      -40.92267863  energy(sigma->0) =      -40.92267863


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




 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 -60.2607       2 -60.2607       3 -40.9325       4 -40.9325       5 -73.0402
       6 -73.0402
 
 
 
 E-fermi :  -3.8128     XC(G=0):  -1.8215     alpha+bet : -1.4966


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.1173      2.00000
      2     -20.9126      2.00000
      3     -18.0700      2.00000
      4     -13.6266      2.00000
      5     -11.2590      2.00000
      6     -10.0540      2.00000
      7      -8.9152      2.00000
      8      -6.8744      2.00000
      9      -4.8383      2.00000
     10      -3.9352      2.00000
     11       0.3212      0.00000
     12       0.5084      0.00000
     13       1.2701      0.00000
     14       1.4812      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9232      2.00000
      2     -20.7610      2.00000
      3     -17.9225      2.00000
      4     -13.4326      2.00000
      5     -11.1500      2.00000
      6     -10.9893      2.00000
      7      -9.0318      2.00000
      8      -7.6794      2.00000
      9      -4.8437      2.00000
     10      -3.8799      2.00000
     11       0.5557      0.00000
     12       0.6861      0.00000
     13       1.5313      0.00000
     14       1.7467      0.00000

 k-point     3 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.3449      2.00000
      2     -20.3419      2.00000
      3     -17.5292      2.00000
      4     -13.0063      2.00000
      5     -12.7805      2.00000
      6     -10.9928      2.00000
      7      -9.5771      2.00000
      8      -9.2421      2.00000
      9      -4.9052      2.00000
     10      -3.8689      2.00000
     11       1.1466      0.00000
     12       1.2163      0.00000
     13       1.6155      0.00000
     14       2.3167      0.00000

 k-point     4 :       0.3000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3967      2.00000
      2     -19.8705      2.00000
      3     -17.1521      2.00000
      4     -14.4918      2.00000
      5     -12.0635      2.00000
      6     -11.9530      2.00000
      7     -10.7420      2.00000
      8      -9.5573      2.00000
      9      -5.1092      2.00000
     10      -4.1095      2.00000
     11       1.0582      0.00000
     12       2.1703      0.00000
     13       2.2735      0.00000
     14       3.6290      0.00000

 k-point     5 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1145      2.00000
      2     -20.2040      2.00000
      3     -16.8493      2.00000
      4     -14.4113      2.00000
      5     -13.9907      2.00000
      6     -11.9591      2.00000
      7     -10.8532      2.00000
      8      -9.4118      2.00000
      9      -5.3984      2.00000
     10      -4.6630      2.00000
     11       1.4313      0.00000
     12       3.4539      0.00000
     13       3.4918      0.00000
     14       4.7862      0.00000

 k-point     6 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.5974      2.00000
      2     -21.5974      2.00000
      3     -15.6989      2.00000
      4     -15.6989      2.00000
      5     -13.3113      2.00000
      6     -13.3113      2.00000
      7      -9.8380      2.00000
      8      -9.8380      2.00000
      9      -5.2622      2.00000
     10      -5.2622      2.00000
     11       2.6117      0.00000
     12       2.6117      0.00000
     13       4.8848      0.00000
     14       4.8848      0.00000

 k-point     7 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.6970      2.00000
      2     -22.5370      2.00000
      3     -16.2584      2.00000
      4     -12.8223      2.00000
      5     -12.2585      2.00000
      6      -9.7016      2.00000
      7      -8.8389      2.00000
      8      -7.5113      2.00000
      9      -5.3830      2.00000
     10      -4.4775      2.00000
     11       0.7406      0.00000
     12       0.9318      0.00000
     13       1.8387      0.00000
     14       2.0310      0.00000

 k-point     8 :       0.1000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.5045      2.00000
      2     -22.3636      2.00000
      3     -16.1524      2.00000
      4     -12.6501      2.00000
      5     -12.1735      2.00000
      6     -10.6022      2.00000
      7      -8.9820      2.00000
      8      -8.2723      2.00000
      9      -5.2780      2.00000
     10      -4.4238      2.00000
     11       0.9853      0.00000
     12       1.1100      0.00000
     13       2.1010      0.00000
     14       2.3117      0.00000

 k-point     9 :       0.2000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.9317      2.00000
      2     -21.8600      2.00000
      3     -15.9646      2.00000
      4     -12.5826      2.00000
      5     -12.1784      2.00000
      6     -11.9525      2.00000
      7     -10.1249      2.00000
      8      -8.9381      2.00000
      9      -5.1279      2.00000
     10      -4.4029      2.00000
     11       1.4139      0.00000
     12       1.6680      0.00000
     13       2.5486      0.00000
     14       2.9125      0.00000

 k-point    10 :       0.3000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.9960      2.00000
      2     -21.1126      2.00000
      3     -16.4229      2.00000
      4     -13.5019      2.00000
      5     -13.4323      2.00000
      6     -11.2342      2.00000
      7     -10.6776      2.00000
      8      -9.3165      2.00000
      9      -5.1613      2.00000
     10      -4.6202      2.00000
     11       1.3603      0.00000
     12       2.7056      0.00000
     13       3.0152      0.00000
     14       4.2095      0.00000

 k-point    11 :       0.4000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.7460      2.00000
      2     -20.5742      2.00000
      3     -17.4623      2.00000
      4     -15.3525      2.00000
      5     -13.0212      2.00000
      6     -11.0878      2.00000
      7     -10.2821      2.00000
      8      -9.4066      2.00000
      9      -5.4682      2.00000
     10      -5.1264      2.00000
     11       1.7817      0.00000
     12       3.6980      0.00000
     13       3.7810      0.00000
     14       4.9800      0.00000

 k-point    12 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.3507      2.00000
      2     -21.3507      2.00000
      3     -16.9764      2.00000
      4     -16.9764      2.00000
      5     -12.0399      2.00000
      6     -12.0399      2.00000
      7      -9.5426      2.00000
      8      -9.5426      2.00000
      9      -5.5691      2.00000
     10      -5.5691      2.00000
     11       2.9023      0.00000
     12       2.9023      0.00000
     13       4.6858      0.00000
     14       4.6858      0.00000

 k-point    13 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.4615      2.00000
      2     -24.4615      2.00000
      3     -14.0813      2.00000
      4     -14.0813      2.00000
      5     -10.4957      2.00000
      6     -10.4957      2.00000
      7      -8.7344      2.00000
      8      -8.7344      2.00000
      9      -5.4770      2.00000
     10      -5.4770      2.00000
     11       2.0431      0.00000
     12       2.0431      0.00000
     13       2.6243      0.00000
     14       2.6243      0.00000

 k-point    14 :       0.1000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2747      2.00000
      2     -24.2747      2.00000
      3     -13.9983      2.00000
      4     -13.9983      2.00000
      5     -10.5204      2.00000
      6     -10.5204      2.00000
      7      -9.4789      2.00000
      8      -9.4789      2.00000
      9      -5.3938      2.00000
     10      -5.3938      2.00000
     11       2.2767      0.00000
     12       2.2767      0.00000
     13       2.8950      0.00000
     14       2.8950      0.00000

 k-point    15 :       0.2000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.7218      2.00000
      2     -23.7218      2.00000
      3     -13.9974      2.00000
      4     -13.9974      2.00000
      5     -11.4921      2.00000
      6     -11.4921      2.00000
      7      -9.8629      2.00000
      8      -9.8629      2.00000
      9      -5.2721      2.00000
     10      -5.2721      2.00000
     11       2.6155      0.00000
     12       2.6155      0.00000
     13       3.3510      0.00000
     14       3.3510      0.00000

 k-point    16 :       0.3000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.8348      2.00000
      2     -22.8348      2.00000
      3     -15.1376      2.00000
      4     -15.1376      2.00000
      5     -11.9307      2.00000
      6     -11.9307      2.00000
      7      -9.5796      2.00000
      8      -9.5796      2.00000
      9      -5.3032      2.00000
     10      -5.3032      2.00000
     11       2.4653      0.00000
     12       2.4653      0.00000
     13       4.1034      0.00000
     14       4.1034      0.00000

 k-point    17 :       0.4000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.7323      2.00000
      2     -21.7323      2.00000
      3     -16.9281      2.00000
      4     -16.9281      2.00000
      5     -11.4685      2.00000
      6     -11.4685      2.00000
      7      -9.3584      2.00000
      8      -9.3584      2.00000
      9      -5.5245      2.00000
     10      -5.5245      2.00000
     11       2.3583      0.00000
     12       2.3583      0.00000
     13       4.2460      0.00000
     14       4.2460      0.00000

 k-point    18 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.0249      2.00000
      2     -21.0249      2.00000
      3     -17.9125      2.00000
      4     -17.9125      2.00000
      5     -11.1709      2.00000
      6     -11.1709      2.00000
      7      -9.3152      2.00000
      8      -9.3152      2.00000
      9      -5.6629      2.00000
     10      -5.6629      2.00000
     11       2.3068      0.00000
     12       2.3068      0.00000
     13       4.5398      0.00000
     14       4.5398      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
 10.329  13.739  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.739  18.274  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.457   0.003   0.000   8.729  -0.005  -0.000
 -0.002  -0.002   0.003  -4.465  -0.000  -0.005   8.745   0.000
  0.000   0.000   0.000  -0.000  -4.466  -0.000   0.000   8.746
  0.018   0.023   8.729  -0.005  -0.000 -19.240   0.010   0.000
  0.005   0.007  -0.005   8.745   0.000   0.010 -19.273  -0.000
 -0.000  -0.000  -0.000   0.000   8.746   0.000  -0.000 -19.274
 total augmentation occupancy for first ion, spin component:           1
  7.192  -3.169  -0.112   0.007   0.000  -0.039  -0.005   0.000
 -3.169   1.498   0.155   0.024   0.000   0.029   0.005   0.000
 -0.112   0.155   1.600   0.031   0.000   0.126  -0.004   0.000
  0.007   0.024   0.031   1.447   0.000  -0.004   0.132   0.000
  0.000   0.000   0.000   0.000   1.493   0.000   0.000   0.137
 -0.039   0.029   0.126  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.132   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.137   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0487: real time    0.0489
    FORLOC:  cpu time    0.0071: real time    0.0071
    FORNL :  cpu time    0.0159: real time    0.0162
    STRESS:  cpu time    0.1692: real time    0.1702
    FORCOR:  cpu time    0.0735: real time    0.0737
    FORHAR:  cpu time    0.0208: real time    0.0209
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0001: real time    0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.41904

 E6    (eV) :    -0.3034
 E8    (eV) :    -0.1156
 % E8        : 27.60
    FORVDW:  cpu time    0.0248: real time    0.0265

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.20644     6.20644     6.20644
  Ewald    7981.31857 -8595.62282  7949.80166    -0.00000     0.00000    -0.00000
  Hartree  7980.39421 -7908.21775  7972.39665    -0.00000     0.00000     0.00000
  E(xc)     -79.46305   -80.34683   -79.46338    -0.00000     0.00000     0.00000
  Local  -16181.63889 16248.44285-16148.00055     0.00000    -0.00000     0.00000
  n-local   -35.75773   -43.42350   -36.18388    -0.00000     0.00000     0.22222
  augment     1.21668     2.43128     1.36906    -0.00000    -0.00000    -0.00000
  Kinetic   327.25020   369.56732   333.41244     0.00000    -0.00000    -1.50140
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42344    -0.06753    -0.42703     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89702    -1.03054    -0.88860     0.00000     0.00000     0.00000
  in kB      -5.00866    -5.75418    -4.96160     0.00000     0.00000     0.00000
  external pressure =       -5.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      286.94
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 30.000000000  4.019559860     0.420249298  0.033333333  0.248783458


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.304E-08 -.212E+03 -.748E+01   -.666E-07 0.218E+03 0.933E+01   -.851E-17 -.565E+01 -.177E+01   -.281E-14 0.448E-05 0.142E-05
   0.529E-07 0.212E+03 -.748E+01   0.666E-07 -.218E+03 0.933E+01   0.114E-16 0.565E+01 -.177E+01   0.480E-14 -.448E-05 0.142E-05
   0.637E-10 -.170E+03 -.102E+02   -.141E-08 0.175E+03 0.114E+02   -.454E-19 -.526E+01 -.129E+01   -.260E-15 -.174E-05 -.292E-06
   0.222E-07 0.170E+03 -.102E+02   0.141E-08 -.175E+03 0.114E+02   -.152E-19 0.526E+01 -.129E+01   0.246E-15 0.174E-05 -.292E-06
   0.165E-08 -.219E+03 0.131E+02   -.701E-07 0.243E+03 -.208E+02   -.654E-18 -.239E+02 0.770E+01   -.313E-15 -.344E-05 -.108E-06
   0.167E-06 0.219E+03 0.131E+02   0.701E-07 -.243E+03 -.208E+02   -.178E-18 0.239E+02 0.770E+01   -.371E-14 0.344E-05 -.108E-06
 -----------------------------------------------------------------------------------------------
   0.246E-06 0.502E-05 -.927E+01   0.118E-13 0.284E-13 -.355E-14   0.195E-17 0.000E+00 0.927E+01   -.205E-14 -.228E-11 0.204E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.38443      2.34553        -0.000000      0.158181      0.072539
      1.18977     29.61557      0.33575        -0.000000     -0.158181      0.072539
      0.00000      1.47913      2.60717         0.000000     -0.325727     -0.073500
      1.18977     28.52087      0.59739         0.000000      0.325727     -0.073500
      0.00000      0.28453      0.86320         0.000000     -0.230385      0.000961
      1.18977     29.71547      2.87298        -0.000000      0.230385      0.000961
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000076


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.34172199 eV

  energy  without entropy=      -41.34172199  energy(sigma->0) =      -41.34172199
  enthalpy is  TOTEN    =       -41.34154289 eV   P V=        0.00017909



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


    POTLOK:  cpu time    0.0686: real time    0.0688


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


     LOOP+:  cpu time   12.0791: real time   12.1444
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    56190. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       6628. kBytes
   fftplans  :       5662. kBytes
   grid      :      10120. kBytes
   one-center:          3. kBytes
   wavefun   :       3777. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       13.077
                            User time (sec):       12.641
                          System time (sec):        0.435
                         Elapsed time (sec):       13.188
  
                   Maximum memory used (kb):       99980.
                   Average memory used (kb):           0.
  
                          Minor page faults:        33052
                          Major page faults:            0
                 Voluntary context switches:         1553
