 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.27  11:13:02
 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     15 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.125000  0.000000  0.000000      2.000000
  0.250000  0.000000  0.000000      2.000000
  0.375000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.000000  0.250000      2.000000
  0.125000  0.000000  0.250000      4.000000
  0.250000  0.000000  0.250000      4.000000
  0.375000  0.000000  0.250000      4.000000
  0.500000  0.000000  0.250000      2.000000
  0.000000  0.000000  0.500000      1.000000
  0.125000  0.000000  0.500000      2.000000
  0.250000  0.000000  0.500000      2.000000
  0.375000  0.000000  0.500000      2.000000
  0.500000  0.000000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.052531  0.000000  0.000000      2.000000
  0.105062  0.000000  0.000000      2.000000
  0.157593  0.000000  0.000000      2.000000
  0.210125  0.000000  0.000000      1.000000
  0.000000  0.000000  0.062196      2.000000
  0.052531  0.000000  0.062196      4.000000
  0.105062  0.000000  0.062196      4.000000
  0.157593  0.000000  0.062196      4.000000
  0.210125  0.000000  0.062196      2.000000
  0.000000  0.000000  0.124392      1.000000
  0.052531  0.000000  0.124392      2.000000
  0.105062  0.000000  0.124392      2.000000
  0.157593  0.000000  0.124392      2.000000
  0.210125  0.000000  0.124392      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     15   k-points in BZ     NKDIM =     15   number of bands    NBANDS=     14
   number of dos      NEDOS =    301   number of ions     NIONS =      6
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 268800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  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       0.031
   0.05253116  0.00000000  0.00000000       0.062
   0.10506232  0.00000000  0.00000000       0.062
   0.15759349  0.00000000  0.00000000       0.062
   0.21012465  0.00000000  0.00000000       0.031
   0.00000000  0.00000000  0.06219586       0.062
   0.05253116  0.00000000  0.06219586       0.125
   0.10506232  0.00000000  0.06219586       0.125
   0.15759349  0.00000000  0.06219586       0.125
   0.21012465  0.00000000  0.06219586       0.062
   0.00000000  0.00000000  0.12439173       0.031
   0.05253116  0.00000000  0.12439173       0.062
   0.10506232  0.00000000  0.12439173       0.062
   0.15759349  0.00000000  0.12439173       0.062
   0.21012465  0.00000000  0.12439173       0.031
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.031
   0.12500000  0.00000000  0.00000000       0.062
   0.25000000  0.00000000  0.00000000       0.062
   0.37500000  0.00000000  0.00000000       0.062
   0.50000000  0.00000000  0.00000000       0.031
   0.00000000  0.00000000  0.25000000       0.062
   0.12500000  0.00000000  0.25000000       0.125
   0.25000000  0.00000000  0.25000000       0.125
   0.37500000  0.00000000  0.25000000       0.125
   0.50000000  0.00000000  0.25000000       0.062
   0.00000000  0.00000000  0.50000000       0.031
   0.12500000  0.00000000  0.50000000       0.062
   0.25000000  0.00000000  0.50000000       0.062
   0.37500000  0.00000000  0.50000000       0.062
   0.50000000  0.00000000  0.50000000       0.031
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.01281426  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 :   0.1250 0.0000 0.0000  plane waves:   14819
 k-point  3 :   0.2500 0.0000 0.0000  plane waves:   14751
 k-point  4 :   0.3750 0.0000 0.0000  plane waves:   14675
 k-point  5 :   0.5000 0.0000 0.0000  plane waves:   14682
 k-point  6 :   0.0000 0.0000 0.2500  plane waves:   14807
 k-point  7 :   0.1250 0.0000 0.2500  plane waves:   14789
 k-point  8 :   0.2500 0.0000 0.2500  plane waves:   14757
 k-point  9 :   0.3750 0.0000 0.2500  plane waves:   14683
 k-point 10 :   0.5000 0.0000 0.2500  plane waves:   14596
 k-point 11 :   0.0000 0.0000 0.5000  plane waves:   14818
 k-point 12 :   0.1250 0.0000 0.5000  plane waves:   14802
 k-point 13 :   0.2500 0.0000 0.5000  plane waves:   14764
 k-point 14 :   0.3750 0.0000 0.5000  plane waves:   14690
 k-point 15 :   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:     14819
 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    54476. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       5547. kBytes
   fftplans  :       5662. kBytes
   grid      :      10120. kBytes
   one-center:          3. kBytes
   wavefun   :       3144. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY =139   NGZ = 19
  (NGX  = 48   NGY  =560   NGZ  = 80)
  gives a total of  29051 points

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


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


 Maximum index for augmentation-charges          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    0.0775: real time    0.0845
    SETDIJ:  cpu time    0.0021: real time    0.0022
     EDDAV:  cpu time    0.2765: real time    0.2800
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.3566: real time    0.3672

 eigenvalue-minimisations  :   428
 total energy-change (2. order) : 0.2157605E+03  (-0.8579875E+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 =        -0.00056175
  eigenvalues    EBANDS =       -66.05474151
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       215.76052281 eV

  energy without entropy =      215.76108456  energy(sigma->0) =      215.76080368


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




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


     EDDAV:  cpu time    0.4022: real time    0.4051
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.4025: real time    0.4053

 eigenvalue-minimisations  :   740
 total energy-change (2. order) :-0.2192585E+03  (-0.1980154E+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 =        -0.00035262
  eigenvalues    EBANDS =      -285.31343771
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.49796425 eV

  energy without entropy =       -3.49761163  energy(sigma->0) =       -3.49778794


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




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


     EDDAV:  cpu time    0.3093: real time    0.3123
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3094: real time    0.3124

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.3827932E+02  (-0.3716630E+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 =      -323.59310991
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.77728384 eV

  energy without entropy =      -41.77728384  energy(sigma->0) =      -41.77728384


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




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


     EDDAV:  cpu time    0.3265: real time    0.3288
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3266: real time    0.3290

 eigenvalue-minimisations  :   578
 total energy-change (2. order) :-0.1196117E+01  (-0.1192693E+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 =      -324.78922685
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.97340077 eV

  energy without entropy =      -42.97340077  energy(sigma->0) =      -42.97340077


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




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


     EDDAV:  cpu time    0.3339: real time    0.3372
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0486: real time    0.0490
    MIXING:  cpu time    0.0040: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.3866: real time    0.3907

 eigenvalue-minimisations  :   594
 total energy-change (2. order) :-0.2310721E-01  (-0.2308731E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7702876 magnetization 

 Broyden mixing:
  rms(total) = 0.10398E+01    rms(broyden)= 0.10398E+01
  rms(prec ) = 0.10659E+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 =      -324.81233406
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.99650799 eV

  energy without entropy =      -42.99650799  energy(sigma->0) =      -42.99650799


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




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


    POTLOK:  cpu time    0.0644: real time    0.0647
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.3377: real time    0.3398
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0457: real time    0.0458
    MIXING:  cpu time    0.0038: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.4536: real time    0.4565

 eigenvalue-minimisations  :   612
 total energy-change (2. order) : 0.1643063E+01  (-0.3191845E+00)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7051782 magnetization 

 Broyden mixing:
  rms(total) = 0.55245E+00    rms(broyden)= 0.55245E+00
  rms(prec ) = 0.56328E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6386
  1.6386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8002.75525626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.52973259
  PAW double counting   =       988.58745093     -992.50720011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -298.28889864
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.35344511 eV

  energy without entropy =      -41.35344511  energy(sigma->0) =      -41.35344511


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




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


    POTLOK:  cpu time    0.0631: real time    0.0635
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.3270: real time    0.3278
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0455: real time    0.0456
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.4406: real time    0.4420

 eigenvalue-minimisations  :   582
 total energy-change (2. order) : 0.3932625E+00  (-0.7232242E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6904467 magnetization 

 Broyden mixing:
  rms(total) = 0.21267E+00    rms(broyden)= 0.21267E+00
  rms(prec ) = 0.21586E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7640
  1.1714  2.3567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8022.24886714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.48933718
  PAW double counting   =      1435.84797479    -1440.03190910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.09744472
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.96018262 eV

  energy without entropy =      -40.96018262  energy(sigma->0) =      -40.96018262


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




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


    POTLOK:  cpu time    0.0627: real time    0.0631
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.3506: real time    0.3515
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0486: real time    0.0488
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.4680: real time    0.4695

 eigenvalue-minimisations  :   600
 total energy-change (2. order) : 0.3322463E-01  (-0.1017200E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6893198 magnetization 

 Broyden mixing:
  rms(total) = 0.56340E-01    rms(broyden)= 0.56339E-01
  rms(prec ) = 0.58532E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7498
  1.1067  2.3472  1.7954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8031.29644557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.86173170
  PAW double counting   =      1709.95297725    -1714.22788526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.29806249
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92695799 eV

  energy without entropy =      -40.92695799  energy(sigma->0) =      -40.92695799


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




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


    POTLOK:  cpu time    0.0638: real time    0.0641
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.3441: real time    0.3450
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0454: real time    0.0455
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.4591: real time    0.4604

 eigenvalue-minimisations  :   616
 total energy-change (2. order) : 0.4476049E-02  (-0.1322985E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6890808 magnetization 

 Broyden mixing:
  rms(total) = 0.11650E-01    rms(broyden)= 0.11650E-01
  rms(prec ) = 0.15575E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6378
  2.4612  1.0803  1.0803  1.9296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8033.77419638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85764296
  PAW double counting   =      1742.96509019    -1747.22430770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.82743738
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92248194 eV

  energy without entropy =      -40.92248194  energy(sigma->0) =      -40.92248194


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




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


    POTLOK:  cpu time    0.0631: real time    0.0635
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.3314: real time    0.3323
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0454: real time    0.0455
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.4451: real time    0.4465

 eigenvalue-minimisations  :   594
 total energy-change (2. order) : 0.1219545E-02  (-0.9197168E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6888546 magnetization 

 Broyden mixing:
  rms(total) = 0.70493E-02    rms(broyden)= 0.70493E-02
  rms(prec ) = 0.10860E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6922
  2.3599  2.3599  1.0171  1.2440  1.4800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8035.78090327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.87566401
  PAW double counting   =      1752.50308743    -1756.76104330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.83879364
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92126240 eV

  energy without entropy =      -40.92126240  energy(sigma->0) =      -40.92126240


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




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


    POTLOK:  cpu time    0.0647: real time    0.0651
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.3261: real time    0.3269
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0456: real time    0.0457
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.4409: real time    0.4422

 eigenvalue-minimisations  :   588
 total energy-change (2. order) : 0.6372718E-03  (-0.1588817E-03)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6888562 magnetization 

 Broyden mixing:
  rms(total) = 0.47292E-02    rms(broyden)= 0.47292E-02
  rms(prec ) = 0.69448E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7420
  2.9947  2.5632  1.6815  1.0225  1.0952  1.0952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8039.00950461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.88909648
  PAW double counting   =      1747.44585745    -1751.70064653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.62615427
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92062513 eV

  energy without entropy =      -40.92062513  energy(sigma->0) =      -40.92062513


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




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


    POTLOK:  cpu time    0.0642: real time    0.0647
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.3117: real time    0.3125
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0457: real time    0.0458
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.4264: real time    0.4278

 eigenvalue-minimisations  :   540
 total energy-change (2. order) :-0.7079294E-04  (-0.5819762E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882642 magnetization 

 Broyden mixing:
  rms(total) = 0.27002E-02    rms(broyden)= 0.27001E-02
  rms(prec ) = 0.40865E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9626
  3.9970  2.6491  2.1502  1.8011  1.1024  1.1024  0.9362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8041.25924819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90479532
  PAW double counting   =      1749.52480851    -1753.77918215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.39259579
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92069592 eV

  energy without entropy =      -40.92069592  energy(sigma->0) =      -40.92069592


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




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


    POTLOK:  cpu time    0.0640: real time    0.0645
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2991: real time    0.2999
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0458: real time    0.0459
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.4139: real time    0.4152

 eigenvalue-minimisations  :   516
 total energy-change (2. order) :-0.7006086E-03  (-0.1929681E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882178 magnetization 

 Broyden mixing:
  rms(total) = 0.16113E-02    rms(broyden)= 0.16113E-02
  rms(prec ) = 0.21719E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0841
  5.4405  2.4496  2.4496  0.9353  1.5915  1.4688  1.1689  1.1689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8043.10448879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90774126
  PAW double counting   =      1747.24730667    -1751.50052735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.55215468
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92139653 eV

  energy without entropy =      -40.92139653  energy(sigma->0) =      -40.92139653


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




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


    POTLOK:  cpu time    0.0637: real time    0.0641
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.3019: real time    0.3027
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0456: real time    0.0457
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.4170: real time    0.4183

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.3977971E-03  (-0.8907543E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882304 magnetization 

 Broyden mixing:
  rms(total) = 0.83347E-03    rms(broyden)= 0.83346E-03
  rms(prec ) = 0.11339E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2652
  6.9679  3.0408  2.4191  2.1115  1.5450  1.1360  1.1360  0.9478  1.0831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.02703906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.91000395
  PAW double counting   =      1747.17758839    -1751.43138838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.63168559
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92179433 eV

  energy without entropy =      -40.92179433  energy(sigma->0) =      -40.92179433


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




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


    POTLOK:  cpu time    0.0634: real time    0.0639
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.3092: real time    0.3105
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0456: real time    0.0457
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.4233: real time    0.4252

 eigenvalue-minimisations  :   522
 total energy-change (2. order) :-0.3115881E-03  (-0.3220322E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881922 magnetization 

 Broyden mixing:
  rms(total) = 0.43055E-03    rms(broyden)= 0.43055E-03
  rms(prec ) = 0.57575E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3766
  7.3229  3.8315  2.5884  2.1037  2.1037  1.5428  1.1577  1.1577  0.9483  1.0093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.35041644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90857955
  PAW double counting   =      1747.05717489    -1751.31100206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.30716823
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92210591 eV

  energy without entropy =      -40.92210591  energy(sigma->0) =      -40.92210591


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




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


    POTLOK:  cpu time    0.0623: real time    0.0629
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.3150: real time    0.3159
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0477: real time    0.0479
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.4316: real time    0.4331

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.2553589E-03  (-0.2922910E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881821 magnetization 

 Broyden mixing:
  rms(total) = 0.20126E-03    rms(broyden)= 0.20126E-03
  rms(prec ) = 0.25530E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4342
  7.9576  4.6097  2.7253  2.5769  1.9942  1.5189  1.1495  1.1495  0.9338  0.9781
  1.1830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.48361711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90859699
  PAW double counting   =      1747.46019636    -1751.71383999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.17442390
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92236127 eV

  energy without entropy =      -40.92236127  energy(sigma->0) =      -40.92236127


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




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


    POTLOK:  cpu time    0.0638: real time    0.0641
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2975: real time    0.2984
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0457: real time    0.0460
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.4125: real time    0.4140

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.5986218E-04  (-0.6049800E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881807 magnetization 

 Broyden mixing:
  rms(total) = 0.13719E-03    rms(broyden)= 0.13719E-03
  rms(prec ) = 0.16741E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4748
  8.1481  5.1896  2.8500  2.5839  2.0522  2.0522  1.5127  1.1594  1.1594  0.9421
  0.9737  1.0743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.51844051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90847990
  PAW double counting   =      1747.29692660    -1751.55049690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.13961661
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92242113 eV

  energy without entropy =      -40.92242113  energy(sigma->0) =      -40.92242113


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




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


    POTLOK:  cpu time    0.0634: real time    0.0640
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3080: real time    0.3090
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0457: real time    0.0458
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.4221: real time    0.4239

 eigenvalue-minimisations  :   532
 total energy-change (2. order) :-0.3262414E-04  (-0.2862052E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881867 magnetization 

 Broyden mixing:
  rms(total) = 0.55734E-04    rms(broyden)= 0.55734E-04
  rms(prec ) = 0.77438E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4524
  8.1127  5.7436  3.0078  2.5812  2.5812  1.9608  1.4782  1.1597  1.1597  1.2092
  1.0382  0.9396  0.9087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.54202875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90837939
  PAW double counting   =      1747.23512401    -1751.48879893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.11585585
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92245376 eV

  energy without entropy =      -40.92245376  energy(sigma->0) =      -40.92245376


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




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


    POTLOK:  cpu time    0.0638: real time    0.0644
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2883: real time    0.2891
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0457: real time    0.0459
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.4029: real time    0.4044

 eigenvalue-minimisations  :   486
 total energy-change (2. order) :-0.1101945E-04  (-0.6365594E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881867 magnetization 

 Broyden mixing:
  rms(total) = 0.48327E-04    rms(broyden)= 0.48327E-04
  rms(prec ) = 0.60641E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4973
  8.1997  6.1506  3.6084  2.7323  2.5083  1.9819  1.9819  1.4715  1.1635  1.1635
  1.0702  0.9538  0.9735  1.0032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.55058983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90836533
  PAW double counting   =      1747.23753716    -1751.49122691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.10727690
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92246478 eV

  energy without entropy =      -40.92246478  energy(sigma->0) =      -40.92246478


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




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


    POTLOK:  cpu time    0.0635: real time    0.0639
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2690: real time    0.2696
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0456: real time    0.0457
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.3840: real time    0.3852

 eigenvalue-minimisations  :   438
 total energy-change (2. order) :-0.7849495E-05  (-0.4928476E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881830 magnetization 

 Broyden mixing:
  rms(total) = 0.21699E-04    rms(broyden)= 0.21699E-04
  rms(prec ) = 0.28133E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5214
  8.2518  6.6304  4.2570  2.8350  2.4483  2.4483  1.8763  1.4981  1.1640  1.1640
  0.9508  0.9743  0.9743  1.1742  1.1742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.56366670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90837753
  PAW double counting   =      1747.23030136    -1751.48395691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.09425428
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92247263 eV

  energy without entropy =      -40.92247263  energy(sigma->0) =      -40.92247263


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




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


    POTLOK:  cpu time    0.0636: real time    0.0640
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2578: real time    0.2585
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0455: real time    0.0456
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.3729: real time    0.3742

 eigenvalue-minimisations  :   414
 total energy-change (2. order) :-0.2111234E-05  (-0.4113239E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881838 magnetization 

 Broyden mixing:
  rms(total) = 0.15175E-04    rms(broyden)= 0.15174E-04
  rms(prec ) = 0.18626E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5579
  8.1938  7.1655  4.6362  3.0445  2.4076  2.3107  2.3107  1.8011  1.3723  1.3723
  1.1530  1.1530  1.1293  0.9496  0.9496  0.9779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.56796078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90834283
  PAW double counting   =      1747.24257959    -1751.49622364
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08993911
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92247474 eV

  energy without entropy =      -40.92247474  energy(sigma->0) =      -40.92247474


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




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


    POTLOK:  cpu time    0.0642: real time    0.0646
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2386: real time    0.2393
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0459: real time    0.0460
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.3542: real time    0.3554

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.1465405E-05  (-0.1053428E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881840 magnetization 

 Broyden mixing:
  rms(total) = 0.48651E-05    rms(broyden)= 0.48650E-05
  rms(prec ) = 0.64730E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6381
  8.4127  7.9715  5.3626  3.5411  2.7933  2.3586  2.3586  1.9127  1.4768  1.1516
  1.1516  1.1892  1.1892  1.0913  0.9962  0.9375  0.9524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57189352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90836023
  PAW double counting   =      1747.24474765    -1751.49840360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08601334
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92247620 eV

  energy without entropy =      -40.92247620  energy(sigma->0) =      -40.92247620


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




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


    POTLOK:  cpu time    0.0646: real time    0.0650
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2580: real time    0.2586
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0458: real time    0.0459
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.3738: real time    0.3750

 eigenvalue-minimisations  :   390
 total energy-change (2. order) :-0.4712772E-06  (-0.3982380E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881840 magnetization 

 Broyden mixing:
  rms(total) = 0.42989E-05    rms(broyden)= 0.42988E-05
  rms(prec ) = 0.46686E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7178
  8.9734  8.2789  5.6611  3.9217  2.9071  2.4467  2.3968  2.3968  1.8428  1.4676
  1.1553  1.1553  1.2503  1.1958  1.0138  0.9473  0.9553  0.9553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57374157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90836722
  PAW double counting   =      1747.24508394    -1751.49874206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08417057
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92247668 eV

  energy without entropy =      -40.92247668  energy(sigma->0) =      -40.92247668


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




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


    POTLOK:  cpu time    0.0641: real time    0.0645
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2387: real time    0.2393
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0457: real time    0.0459
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.3545: real time    0.3557

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1726419E-06  (-0.1640190E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881838 magnetization 

 Broyden mixing:
  rms(total) = 0.20902E-05    rms(broyden)= 0.20902E-05
  rms(prec ) = 0.21858E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6733
  9.1699  8.3928  5.7877  4.1640  2.8221  2.7098  2.4317  2.1590  1.8750  1.4246
  1.4246  1.1536  1.1536  1.1430  1.1430  0.9823  0.9823  0.9368  0.9368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57369397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90836199
  PAW double counting   =      1747.24385437    -1751.49750899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08421662
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92247685 eV

  energy without entropy =      -40.92247685  energy(sigma->0) =      -40.92247685


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




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


    POTLOK:  cpu time    0.0641: real time    0.0645
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2678: real time    0.2685
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0471: real time    0.0472
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.3851: real time    0.3863

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.1898525E-07  (-0.1032782E-10)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881839 magnetization 

 Broyden mixing:
  rms(total) = 0.60846E-06    rms(broyden)= 0.60845E-06
  rms(prec ) = 0.66231E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6399
  9.4092  8.2970  5.8932  4.2203  2.9454  2.7143  2.4321  1.9522  1.9522  1.6255
  1.6255  1.3357  1.1577  1.1577  1.1765  1.0191  1.0191  0.9456  0.9599  0.9599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57370253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90836206
  PAW double counting   =      1747.24238564    -1751.49604109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08420732
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92247687 eV

  energy without entropy =      -40.92247687  energy(sigma->0) =      -40.92247687


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




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


    POTLOK:  cpu time    0.0648: real time    0.0653
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2298: real time    0.2304
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2963: real time    0.2974

 eigenvalue-minimisations  :   354
 total energy-change (2. order) :-0.9575160E-08  (-0.5759282E-11)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881839 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57373737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90836220
  PAW double counting   =      1747.24205906    -1751.49571490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08417224
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92247688 eV

  energy without entropy =      -40.92247688  energy(sigma->0) =      -40.92247688


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




 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 -60.2606       2 -60.2606       3 -40.9325       4 -40.9325       5 -73.0401
       6 -73.0401
 
 
 
 E-fermi :  -3.7239     XC(G=0):  -1.8213     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      -8.9151      2.00000
      8      -6.8743      2.00000
      9      -4.8382      2.00000
     10      -3.9352      2.00000
     11       0.3212      0.00000
     12       0.5084      0.00000
     13       1.2705      0.00000
     14       1.4815      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8143      2.00000
      2     -20.6780      2.00000
      3     -17.8425      2.00000
      4     -13.3249      2.00000
      5     -11.4335      2.00000
      6     -11.0972      2.00000
      7      -9.1047      2.00000
      8      -8.0689      2.00000
      9      -4.8509      2.00000
     10      -3.8638      2.00000
     11       0.6823      0.00000
     12       0.7828      0.00000
     13       1.6786      0.00000
     14       1.8941      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9155      2.00000
      2     -20.0813      2.00000
      3     -17.3066      2.00000
      4     -13.8591      2.00000
      5     -12.4340      2.00000
      6     -11.2685      2.00000
      7     -10.2389      2.00000
      8      -9.5222      2.00000
      9      -4.9838      2.00000
     10      -3.9481      2.00000
     11       1.1555      0.00000
     12       1.6984      0.00000
     13       1.7153      0.00000
     14       2.9071      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.4628      2.00000
      2     -19.9865      2.00000
      3     -16.9904      2.00000
      4     -14.5768      2.00000
      5     -13.5153      2.00000
      6     -11.6270      2.00000
      7     -11.1359      2.00000
      8      -9.4230      2.00000
      9      -5.3423      2.00000
     10      -4.5033      2.00000
     11       1.2549      0.00000
     12       3.0948      0.00000
     13       3.2358      0.00000
     14       4.9648      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.5974      2.00000
      2     -21.5974      2.00000
      3     -15.6988      2.00000
      4     -15.6988      2.00000
      5     -13.3112      2.00000
      6     -13.3112      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     6 :       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      -8.8388      2.00000
      8      -7.5112      2.00000
      9      -5.3830      2.00000
     10      -4.4775      2.00000
     11       0.7406      0.00000
     12       0.9319      0.00000
     13       1.8391      0.00000
     14       2.0313      0.00000

 k-point     7 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.3965      2.00000
      2     -22.2671      2.00000
      3     -16.1001      2.00000
      4     -12.5594      2.00000
      5     -12.1390      2.00000
      6     -11.0207      2.00000
      7      -9.1418      2.00000
      8      -8.5426      2.00000
      9      -5.2359      2.00000
     10      -4.4068      2.00000
     11       1.1172      0.00000
     12       1.1970      0.00000
     13       2.2466      0.00000
     14       2.4604      0.00000

 k-point     8 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.5073      2.00000
      2     -21.5048      2.00000
      3     -16.0387      2.00000
      4     -13.2201      2.00000
      5     -12.6114      2.00000
      6     -11.6600      2.00000
      7     -10.5615      2.00000
      8      -9.1305      2.00000
      9      -5.1072      2.00000
     10      -4.4717      2.00000
     11       1.3951      0.00000
     12       2.1518      0.00000
     13       2.6863      0.00000
     14       3.4954      0.00000

 k-point     9 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.0827      2.00000
      2     -20.6240      2.00000
      3     -17.2794      2.00000
      4     -14.8788      2.00000
      5     -13.2186      2.00000
      6     -10.9162      2.00000
      7     -10.5193      2.00000
      8      -9.4214      2.00000
      9      -5.3820      2.00000
     10      -4.9841      2.00000
     11       1.6012      0.00000
     12       3.5322      0.00000
     13       3.5848      0.00000
     14       4.9217      0.00000

 k-point    10 :       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      -9.5425      2.00000
      8      -9.5425      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    11 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.4615      2.00000
      2     -24.4615      2.00000
      3     -14.0812      2.00000
      4     -14.0812      2.00000
      5     -10.4957      2.00000
      6     -10.4957      2.00000
      7      -8.7343      2.00000
      8      -8.7343      2.00000
      9      -5.4770      2.00000
     10      -5.4770      2.00000
     11       2.0431      0.00000
     12       2.0431      0.00000
     13       2.6244      0.00000
     14       2.6244      0.00000

 k-point    12 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.1701      2.00000
      2     -24.1701      2.00000
      3     -13.9650      2.00000
      4     -13.9650      2.00000
      5     -10.6213      2.00000
      6     -10.6213      2.00000
      7      -9.7283      2.00000
      8      -9.7283      2.00000
      9      -5.3591      2.00000
     10      -5.3591      2.00000
     11       2.3810      0.00000
     12       2.3810      0.00000
     13       2.9878      0.00000
     14       2.9878      0.00000

 k-point    13 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.3162      2.00000
      2     -23.3162      2.00000
      3     -14.3802      2.00000
      4     -14.3802      2.00000
      5     -11.9119      2.00000
      6     -11.9119      2.00000
      7      -9.7328      2.00000
      8      -9.7328      2.00000
      9      -5.2590      2.00000
     10      -5.2590      2.00000
     11       2.5726      0.00000
     12       2.5726      0.00000
     13       3.7356      0.00000
     14       3.7356      0.00000

 k-point    14 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.0121      2.00000
      2     -22.0121      2.00000
      3     -16.5008      2.00000
      4     -16.5008      2.00000
      5     -11.5988      2.00000
      6     -11.5988      2.00000
      7      -9.3954      2.00000
      8      -9.3954      2.00000
      9      -5.4630      2.00000
     10      -5.4630      2.00000
     11       2.3747      0.00000
     12       2.3747      0.00000
     13       4.2210      0.00000
     14       4.2210      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.0248      2.00000
      2     -21.0248      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   1.494   0.000   0.000   0.137
 -0.039   0.029   0.126  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.132   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.137   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0459: real time    0.0460
    FORLOC:  cpu time    0.0071: real time    0.0072
    FORNL :  cpu time    0.0144: real time    0.0147
    STRESS:  cpu time    0.1449: real time    0.1457
    FORCOR:  cpu time    0.0715: real time    0.0717
    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    0.0001

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

         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    0.0242: real time    0.0262

  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  7980.39434 -7908.21745  7972.39680    -0.00000     0.00000     0.00000
  E(xc)     -79.46313   -80.34687   -79.46343    -0.00000     0.00000     0.00000
  Local  -16181.64142 16248.44351-16147.99924     0.00000    -0.00000     0.00000
  n-local   -35.75955   -43.42443   -36.18495    -0.00000     0.00000     0.21800
  augment     1.21679     2.43123     1.36903     0.00000     0.00000     0.00000
  Kinetic   327.25516   369.56644   333.41156     0.00000    -0.00000    -1.47621
  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      -0.89624    -1.03149    -0.88916     0.00000     0.00000     0.00000
  in kB      -5.00431    -5.75949    -4.96476     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   0.927E-17 -.566E+01 -.177E+01   -.412E-14 0.487E-05 0.166E-05
   0.529E-07 0.212E+03 -.748E+01   0.666E-07 -.218E+03 0.933E+01   -.948E-17 0.566E+01 -.177E+01   0.927E-14 -.487E-05 0.166E-05
   0.637E-10 -.170E+03 -.102E+02   -.141E-08 0.175E+03 0.114E+02   -.169E-19 -.526E+01 -.129E+01   -.585E-15 -.239E-05 -.396E-06
   0.222E-07 0.170E+03 -.102E+02   0.141E-08 -.175E+03 0.114E+02   -.389E-19 0.526E+01 -.129E+01   0.100E-14 0.239E-05 -.396E-06
   0.165E-08 -.219E+03 0.131E+02   -.701E-07 0.243E+03 -.208E+02   -.146E-17 -.239E+02 0.769E+01   -.458E-14 -.436E-05 -.395E-06
   0.167E-06 0.219E+03 0.131E+02   0.701E-07 -.243E+03 -.208E+02   -.105E-17 0.239E+02 0.769E+01   -.190E-14 0.436E-05 -.396E-06
 -----------------------------------------------------------------------------------------------
   0.246E-06 0.502E-05 -.927E+01   0.118E-13 0.284E-13 -.355E-14   -.279E-17 0.355E-14 0.927E+01   -.914E-15 -.180E-11 0.174E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.38443      2.34553        -0.000000      0.157680      0.072676
      1.18977     29.61557      0.33575        -0.000000     -0.157680      0.072676
      0.00000      1.47913      2.60717         0.000000     -0.325743     -0.073474
      1.18977     28.52087      0.59739         0.000000      0.325743     -0.073474
      0.00000      0.28453      0.86320        -0.000000     -0.230817      0.000798
      1.18977     29.71547      2.87298        -0.000000      0.230817      0.000798
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000076


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.34152023 eV

  energy  without entropy=      -41.34152023  energy(sigma->0) =      -41.34152023
  enthalpy is  TOTEN    =       -41.34134114 eV   P V=        0.00017909



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


    POTLOK:  cpu time    0.0680: real time    0.0682


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


     LOOP+:  cpu time   10.7670: real time   10.8311
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    54476. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       5547. kBytes
   fftplans  :       5662. kBytes
   grid      :      10120. kBytes
   one-center:          3. kBytes
   wavefun   :       3144. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       11.693
                            User time (sec):       11.277
                          System time (sec):        0.416
                         Elapsed time (sec):       11.870
  
                   Maximum memory used (kb):       97252.
                   Average memory used (kb):           0.
  
                          Minor page faults:        33303
                          Major page faults:            0
                 Voluntary context switches:         1503
