 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  19:02:05
 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  0.863  0.000  0.056-   3 1.13   5 1.47   6 1.47   6 1.47
   2  0.363  0.500  0.056-   4 1.13   6 1.47   5 1.47   5 1.47
   3  0.863  0.000  0.094-   1 1.13
   4  0.363  0.500  0.094-   2 1.13
   5  0.529  0.000  0.039-   1 1.47   2 1.47   2 1.47
   6  0.029  0.500  0.039-   2 1.47   1 1.47   1 1.47
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     2.3843901157
 B/A-ratio  =     1.7318337819
 C/A-ratio  =    12.5818337370
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -2.3843901157,   0.0000000000)
 A2 = (  -4.1293673515,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -30.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered orthorhombic cell.
 ALAT       =     2.3843901157
 B/A-ratio  =     1.7318337879
 C/A-ratio  =    12.5818337370
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -30.0000000000)
 
   2 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  2 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.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered orthorhombic cell.
 ALAT       =     2.3843901157
 B/A-ratio  =     1.7318337879
 C/A-ratio  =    12.5818337370
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -30.0000000000)
 
   2 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  2 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.


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

 
 

Automatic generation of k-mesh.
 generate k-points for:    4    7    1
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     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     12 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.142857  0.000000      2.000000
  0.250000  0.142857  0.000000      4.000000
  0.500000  0.142857  0.000000      2.000000
  0.000000  0.285714  0.000000      2.000000
  0.250000  0.285714  0.000000      4.000000
  0.500000  0.285714  0.000000      2.000000
  0.000000  0.428571  0.000000      2.000000
  0.250000  0.428571  0.000000      4.000000
  0.500000  0.428571  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.060542  0.000000  0.000000      2.000000
  0.121084  0.000000  0.000000      1.000000
  0.000000  0.059913  0.000000      2.000000
  0.060542  0.059913  0.000000      4.000000
  0.121084  0.059913  0.000000      2.000000
  0.000000  0.119827  0.000000      2.000000
  0.060542  0.119827  0.000000      4.000000
  0.121084  0.119827  0.000000      2.000000
  0.000000  0.179740  0.000000      2.000000
  0.060542  0.179740  0.000000      4.000000
  0.121084  0.179740  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     12   k-points in BZ     NKDIM =     12   number of bands    NBANDS=     14
   number of dos      NEDOS =    301   number of ions     NIONS =      6
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 268800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11397
   dimension x,y,z NGX =    40 NGY =   24 NGZ =  280
   dimension x,y,z NGXF=    80 NGYF=   48 NGZF=  560
   support grid    NGXF=    80 NGYF=   48 NGZF=  560
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.10, 16.73, 15.52 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.21, 33.47, 31.03 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.   9.52  5.50 69.19*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=  -0.390E-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.               =      49.23       332.22
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.667253  1.260926  6.057683  0.445227
  Thomas-Fermi vector in A             =   1.741804
 
 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 :      295.38
      direct lattice vectors                 reciprocal lattice vectors
     4.129367352  0.000000000  0.000000000     0.242167847  0.000000000  0.000000000
     0.000000000  2.384390116  0.000000000     0.000000000  0.419394458  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     4.129367352  2.384390116 30.000000000     0.242167847  0.419394458  0.033333333


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.036
   0.06054196  0.00000000  0.00000000       0.071
   0.12108392  0.00000000  0.00000000       0.036
   0.00000000  0.05991349  0.00000000       0.071
   0.06054196  0.05991349  0.00000000       0.143
   0.12108392  0.05991349  0.00000000       0.071
   0.00000000  0.11982699  0.00000000       0.071
   0.06054196  0.11982699  0.00000000       0.143
   0.12108392  0.11982699  0.00000000       0.071
   0.00000000  0.17974048  0.00000000       0.071
   0.06054196  0.17974048  0.00000000       0.143
   0.12108392  0.17974048  0.00000000       0.071
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.036
   0.25000000  0.00000000  0.00000000       0.071
   0.50000000  0.00000000  0.00000000       0.036
   0.00000000  0.14285714  0.00000000       0.071
   0.25000000  0.14285714  0.00000000       0.143
   0.50000000  0.14285714  0.00000000       0.071
   0.00000000  0.28571429  0.00000000       0.071
   0.25000000  0.28571429  0.00000000       0.143
   0.50000000  0.28571429  0.00000000       0.071
   0.00000000  0.42857143  0.00000000       0.071
   0.25000000  0.42857143  0.00000000       0.143
   0.50000000  0.42857143  0.00000000       0.071
 
 position of ions in fractional coordinates (direct lattice) 
   0.86282268  0.00000000  0.05615615
   0.36282268  0.50000000  0.05615615
   0.86281849  0.00000000  0.09395768
   0.36281846  0.50000000  0.09395768
   0.52948679  0.00000000  0.03917151
   0.02948679  0.50000000  0.03917151
 
 position of ions in cartesian coordinates  (Angst):
   3.56291180  0.00000000  1.68468448
   1.49822813  1.19219506  1.68468448
   3.56289452  0.00000000  2.81873046
   1.49821072  1.19219506  2.81873046
   2.18644548  0.00000000  1.17514541
   0.12176181  1.19219506  1.17514541
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   15163
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:   15277
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:   15232
 k-point  4 :   0.0000 0.1429 0.0000  plane waves:   15235
 k-point  5 :   0.2500 0.1429 0.0000  plane waves:   15244
 k-point  6 :   0.5000 0.1429 0.0000  plane waves:   15200
 k-point  7 :   0.0000 0.2857 0.0000  plane waves:   15185
 k-point  8 :   0.2500 0.2857 0.0000  plane waves:   15185
 k-point  9 :   0.5000 0.2857 0.0000  plane waves:   15162
 k-point 10 :   0.0000 0.4286 0.0000  plane waves:   15183
 k-point 11 :   0.2500 0.4286 0.0000  plane waves:   15090
 k-point 12 :   0.5000 0.4286 0.0000  plane waves:   15000

 maximum and minimum number of plane-waves per node :      1928     1874

 maximum number of plane-waves:     15277
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    5   IZMAX=   69
   IXMIN=  -10   IYMIN=   -5   IZMIN=  -69


 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    52621. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       4569. kBytes
   fftplans  :       5510. kBytes
   grid      :       9970. kBytes
   one-center:          3. kBytes
   wavefun   :       2569. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 11   NGZ =139
  (NGX  = 80   NGY  = 48   NGZ  =560)
  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          744 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.266
 Maximum number of real-space cells 4x 7x 1
 Maximum number of reciprocal cells 2x 1x11

    FEWALD:  cpu time    0.0014: real time    0.0015


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


    POTLOK:  cpu time    0.0709: real time    0.0735
    SETDIJ:  cpu time    0.0012: real time    0.0013
     EDDAV:  cpu time    0.1972: real time    0.1997
       DOS:  cpu time    0.0004: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.2697: real time    0.2751

 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.2278265E+03  (-0.8467716E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7837.06365302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36771617
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00139903
  eigenvalues    EBANDS =       -55.84354085
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       227.82654153 eV

  energy without entropy =      227.82794056  energy(sigma->0) =      227.82724104


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




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


     EDDAV:  cpu time    0.3018: real time    0.3026
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3019: real time    0.3027

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.2304388E+03  (-0.2070608E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7837.06365302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36771617
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -286.28378423
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.61230282 eV

  energy without entropy =       -2.61230282  energy(sigma->0) =       -2.61230282


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




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


     EDDAV:  cpu time    0.2075: real time    0.2082
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2076: real time    0.2083

 eigenvalue-minimisations  :   390
 total energy-change (2. order) :-0.3924933E+02  (-0.3915294E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7837.06365302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36771617
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -325.53311673
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.86163532 eV

  energy without entropy =      -41.86163532  energy(sigma->0) =      -41.86163532


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




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


     EDDAV:  cpu time    0.2386: real time    0.2395
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2388: real time    0.2397

 eigenvalue-minimisations  :   470
 total energy-change (2. order) :-0.1162077E+01  (-0.1156423E+01)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7837.06365302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36771617
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -326.69519401
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.02371261 eV

  energy without entropy =      -43.02371261  energy(sigma->0) =      -43.02371261


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




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


     EDDAV:  cpu time    0.2643: real time    0.2652
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0560: real time    0.0565
    MIXING:  cpu time    0.0038: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.3244: real time    0.3261

 eigenvalue-minimisations  :   478
 total energy-change (2. order) :-0.2594854E-01  (-0.2590144E-01)
 number of electron      20.0000003 magnetization 
 augmentation part        0.7575878 magnetization 

 Broyden mixing:
  rms(total) = 0.10293E+01    rms(broyden)= 0.10293E+01
  rms(prec ) = 0.10585E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7837.06365302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36771617
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -326.72114255
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.04966115 eV

  energy without entropy =      -43.04966115  energy(sigma->0) =      -43.04966115


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




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


    POTLOK:  cpu time    0.0587: real time    0.0590
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2647: real time    0.2654
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0529: real time    0.0531
    MIXING:  cpu time    0.0038: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.3818: real time    0.3831

 eigenvalue-minimisations  :   532
 total energy-change (2. order) : 0.1672063E+01  (-0.3645031E+00)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6844268 magnetization 

 Broyden mixing:
  rms(total) = 0.54937E+00    rms(broyden)= 0.54937E+00
  rms(prec ) = 0.56017E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6235
  1.6235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7860.85175481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.63090712
  PAW double counting   =       989.91988555     -993.82609749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -302.15649264
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.37759865 eV

  energy without entropy =      -41.37759865  energy(sigma->0) =      -41.37759865


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




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


    POTLOK:  cpu time    0.0598: real time    0.0602
    SETDIJ:  cpu time    0.0004: real time    0.0004
     EDDAV:  cpu time    0.2395: real time    0.2401
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0528: real time    0.0529
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3562: real time    0.3573

 eigenvalue-minimisations  :   462
 total energy-change (2. order) : 0.3510779E+00  (-0.8817481E-01)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6718978 magnetization 

 Broyden mixing:
  rms(total) = 0.21685E+00    rms(broyden)= 0.21685E+00
  rms(prec ) = 0.21974E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6992
  1.1400  2.2585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7876.88946776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.50083862
  PAW double counting   =      1422.65817666    -1426.79467650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -286.40734540
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.02652076 eV

  energy without entropy =      -41.02652076  energy(sigma->0) =      -41.02652076


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




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


    POTLOK:  cpu time    0.0572: real time    0.0578
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2391: real time    0.2397
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0529: real time    0.0530
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3548: real time    0.3561

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.2707952E-01  (-0.7960944E-02)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6722197 magnetization 

 Broyden mixing:
  rms(total) = 0.60996E-01    rms(broyden)= 0.60996E-01
  rms(prec ) = 0.62965E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6897
  2.4219  1.1375  1.5097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7882.35884996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.78554739
  PAW double counting   =      1681.16921905    -1685.38063812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -281.12067323
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99944124 eV

  energy without entropy =      -40.99944124  energy(sigma->0) =      -40.99944124


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




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


    POTLOK:  cpu time    0.0574: real time    0.0578
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2580: real time    0.2586
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0538
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.3744: real time    0.3756

 eigenvalue-minimisations  :   530
 total energy-change (2. order) : 0.4426827E-02  (-0.1514349E-02)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6702380 magnetization 

 Broyden mixing:
  rms(total) = 0.15175E-01    rms(broyden)= 0.15175E-01
  rms(prec ) = 0.17620E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6085
  2.4820  1.8738  1.0390  1.0390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7883.80383174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80664191
  PAW double counting   =      1735.44488974    -1739.65350529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.69516267
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99501442 eV

  energy without entropy =      -40.99501442  energy(sigma->0) =      -40.99501442


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




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


    POTLOK:  cpu time    0.0573: real time    0.0578
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2318: real time    0.2324
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.3568: real time    0.3580

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.4962473E-03  (-0.1360269E-03)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6709198 magnetization 

 Broyden mixing:
  rms(total) = 0.62175E-02    rms(broyden)= 0.62175E-02
  rms(prec ) = 0.93800E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6416
  2.2308  2.2308  1.0710  1.0710  1.6042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7884.66891268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.79978632
  PAW double counting   =      1744.03657119    -1748.23981773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -278.82809890
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99451817 eV

  energy without entropy =      -40.99451817  energy(sigma->0) =      -40.99451817


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




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


    POTLOK:  cpu time    0.0582: real time    0.0586
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2420: real time    0.2427
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.3665: real time    0.3677

 eigenvalue-minimisations  :   470
 total energy-change (2. order) :-0.7865121E-04  (-0.1921741E-03)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6708193 magnetization 

 Broyden mixing:
  rms(total) = 0.50263E-02    rms(broyden)= 0.50262E-02
  rms(prec ) = 0.65509E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6800
  2.7741  2.6308  1.5646  1.0882  1.0113  1.0113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7886.34012207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80507170
  PAW double counting   =      1740.26839059    -1744.47066553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -277.16322513
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99459682 eV

  energy without entropy =      -40.99459682  energy(sigma->0) =      -40.99459682


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




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


    POTLOK:  cpu time    0.0574: real time    0.0579
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2352: real time    0.2357
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0529
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3507: real time    0.3518

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1960067E-03  (-0.4107277E-04)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6703953 magnetization 

 Broyden mixing:
  rms(total) = 0.27524E-02    rms(broyden)= 0.27523E-02
  rms(prec ) = 0.37862E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8611
  3.3859  2.7077  2.0948  1.7475  0.9763  1.0578  1.0578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7887.31214878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80937259
  PAW double counting   =      1741.42062998    -1745.62140051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -276.19719973
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99479283 eV

  energy without entropy =      -40.99479283  energy(sigma->0) =      -40.99479283


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




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


    POTLOK:  cpu time    0.0578: real time    0.0582
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2117: real time    0.2122
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0527
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3277: real time    0.3287

 eigenvalue-minimisations  :   402
 total energy-change (2. order) :-0.6854334E-03  (-0.2743297E-04)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6702349 magnetization 

 Broyden mixing:
  rms(total) = 0.19042E-02    rms(broyden)= 0.19042E-02
  rms(prec ) = 0.23106E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8981
  4.5106  2.5785  2.1697  0.9609  1.3544  1.3544  1.1281  1.1281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7888.30490517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81205821
  PAW double counting   =      1739.56706299    -1743.76682306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -275.20882485
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99547826 eV

  energy without entropy =      -40.99547826  energy(sigma->0) =      -40.99547826


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




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


    POTLOK:  cpu time    0.0580: real time    0.0584
    SETDIJ:  cpu time    0.0017: real time    0.0018
     EDDAV:  cpu time    0.2192: real time    0.2200
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0528: real time    0.0529
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.3355: real time    0.3369

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.2884464E-03  (-0.8515394E-05)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6702066 magnetization 

 Broyden mixing:
  rms(total) = 0.98350E-03    rms(broyden)= 0.98349E-03
  rms(prec ) = 0.12597E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1056
  5.8863  2.8698  2.5277  1.9934  1.3414  1.0201  1.1065  1.1024  1.1024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7888.79086150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81340647
  PAW double counting   =      1739.16692716    -1743.36737856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -274.72381390
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99576671 eV

  energy without entropy =      -40.99576671  energy(sigma->0) =      -40.99576671


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




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


    POTLOK:  cpu time    0.0588: real time    0.0593
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2428: real time    0.2434
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0528: real time    0.0529
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.3602: real time    0.3615

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.2661574E-03  (-0.3344903E-05)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6702827 magnetization 

 Broyden mixing:
  rms(total) = 0.59731E-03    rms(broyden)= 0.59730E-03
  rms(prec ) = 0.71474E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0701
  6.1530  3.1951  2.4965  2.0096  1.5235  1.1372  1.1372  0.9575  1.0457  1.0457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7889.10223314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81195406
  PAW double counting   =      1739.60458248    -1743.80511050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -274.41117939
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99603286 eV

  energy without entropy =      -40.99603286  energy(sigma->0) =      -40.99603286


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




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


    POTLOK:  cpu time    0.0592: real time    0.0596
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2538: real time    0.2544
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0527: real time    0.0529
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.3720: real time    0.3732

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.7278350E-04  (-0.3628275E-06)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6702346 magnetization 

 Broyden mixing:
  rms(total) = 0.32224E-03    rms(broyden)= 0.32224E-03
  rms(prec ) = 0.41540E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2754
  7.2276  3.9969  2.6184  2.6184  1.8785  1.3147  1.1749  1.1749  0.9478  1.0390
  1.0390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7889.22100841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81243164
  PAW double counting   =      1739.63048405    -1743.83097999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -274.29298655
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99610565 eV

  energy without entropy =      -40.99610565  energy(sigma->0) =      -40.99610565


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




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


    POTLOK:  cpu time    0.0594: real time    0.0598
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2209: real time    0.2215
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0528
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.3386: real time    0.3397

 eigenvalue-minimisations  :   414
 total energy-change (2. order) :-0.7292465E-04  (-0.7200892E-06)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6702287 magnetization 

 Broyden mixing:
  rms(total) = 0.18303E-03    rms(broyden)= 0.18303E-03
  rms(prec ) = 0.21413E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2948
  7.1946  4.8318  2.8476  2.4670  1.9903  1.6639  1.2081  1.2081  1.1129  0.9702
  1.0217  1.0217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7889.34342499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81274778
  PAW double counting   =      1739.63334544    -1743.83359364
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -274.17120678
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99617857 eV

  energy without entropy =      -40.99617857  energy(sigma->0) =      -40.99617857


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




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


    POTLOK:  cpu time    0.0583: real time    0.0587
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2247: real time    0.2255
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0528
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.3415: real time    0.3429

 eigenvalue-minimisations  :   434
 total energy-change (2. order) :-0.2331948E-04  (-0.1326511E-06)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6702201 magnetization 

 Broyden mixing:
  rms(total) = 0.16156E-03    rms(broyden)= 0.16156E-03
  rms(prec ) = 0.17782E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3333
  7.5262  5.3519  3.0085  2.5229  2.5229  1.8909  1.2214  1.2214  1.1533  1.0656
  1.0656  0.9510  0.8310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7889.38404337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81298844
  PAW double counting   =      1739.67553414    -1743.87584323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -274.13079149
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99620189 eV

  energy without entropy =      -40.99620189  energy(sigma->0) =      -40.99620189


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




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


    POTLOK:  cpu time    0.0588: real time    0.0592
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2370: real time    0.2376
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    0.3606: real time    0.3617

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1603068E-04  (-0.1405949E-06)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6702336 magnetization 

 Broyden mixing:
  rms(total) = 0.48970E-04    rms(broyden)= 0.48969E-04
  rms(prec ) = 0.60956E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3982
  7.9323  5.6303  3.4112  2.7639  2.3387  2.1362  1.8091  1.2286  1.2286  1.0710
  1.0710  1.0766  0.9873  0.8903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7889.40763554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81293051
  PAW double counting   =      1739.59458405    -1743.79494660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -274.10710397
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99621792 eV

  energy without entropy =      -40.99621792  energy(sigma->0) =      -40.99621792


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




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


    POTLOK:  cpu time    0.0608: real time    0.0612
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.2299: real time    0.2305
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0538
    MIXING:  cpu time    0.0053: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.3504: real time    0.3515

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.7617947E-05  (-0.4267099E-07)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6702341 magnetization 

 Broyden mixing:
  rms(total) = 0.55779E-04    rms(broyden)= 0.55779E-04
  rms(prec ) = 0.59648E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4053
  8.1814  6.0757  3.8885  2.8151  2.4573  2.1112  1.8042  1.2862  1.2862  1.1099
  1.1099  0.9921  0.9921  1.0218  0.9474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7889.42103514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81292793
  PAW double counting   =      1739.58809368    -1743.78845556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -274.09371007
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99622554 eV

  energy without entropy =      -40.99622554  energy(sigma->0) =      -40.99622554


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




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


    POTLOK:  cpu time    0.0589: real time    0.0593
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.1974: real time    0.1978
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0529: real time    0.0530
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.3160: real time    0.3170

 eigenvalue-minimisations  :   342
 total energy-change (2. order) :-0.2032479E-05  (-0.5516899E-08)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6702322 magnetization 

 Broyden mixing:
  rms(total) = 0.32190E-04    rms(broyden)= 0.32190E-04
  rms(prec ) = 0.34678E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4954
  8.1706  6.8742  4.1802  3.2324  2.6411  2.4341  1.9759  1.7961  1.2209  1.2209
  1.1117  1.1117  1.0164  1.0164  1.0061  0.9176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7889.42685215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81293970
  PAW double counting   =      1739.59824565    -1743.79859560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -274.08791880
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99622757 eV

  energy without entropy =      -40.99622757  energy(sigma->0) =      -40.99622757


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




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


    POTLOK:  cpu time    0.0593: real time    0.0597
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2163: real time    0.2169
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0529: real time    0.0530
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.3347: real time    0.3359

 eigenvalue-minimisations  :   406
 total energy-change (2. order) :-0.1627947E-05  (-0.6850706E-08)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6702284 magnetization 

 Broyden mixing:
  rms(total) = 0.30456E-04    rms(broyden)= 0.30456E-04
  rms(prec ) = 0.31612E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4417
  8.4360  6.8302  4.5988  3.1568  2.6132  2.6132  1.8852  1.8852  1.2325  1.2325
  1.1357  1.1357  1.0125  1.0125  0.9463  0.9463  0.8357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7889.43100290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81296312
  PAW double counting   =      1739.61246403    -1743.81279314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -274.08381393
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99622920 eV

  energy without entropy =      -40.99622920  energy(sigma->0) =      -40.99622920


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




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


    POTLOK:  cpu time    0.0591: real time    0.0595
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1996: real time    0.2001
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0529: real time    0.0530
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.3176: real time    0.3187

 eigenvalue-minimisations  :   354
 total energy-change (2. order) :-0.2092079E-06  (-0.4422212E-09)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6702298 magnetization 

 Broyden mixing:
  rms(total) = 0.17996E-04    rms(broyden)= 0.17996E-04
  rms(prec ) = 0.18711E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4669
  8.4102  7.1255  4.7751  3.3729  2.7628  2.3761  2.3761  1.7397  1.7397  1.3463
  1.1787  1.1787  1.1501  1.0353  1.0353  0.9529  0.9248  0.9248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7889.43189678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81295700
  PAW double counting   =      1739.60609620    -1743.80642838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -274.08291108
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99622941 eV

  energy without entropy =      -40.99622941  energy(sigma->0) =      -40.99622941


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




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


    POTLOK:  cpu time    0.0587: real time    0.0591
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.1884: real time    0.1889
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0529: real time    0.0530
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.3065: real time    0.3075

 eigenvalue-minimisations  :   324
 total energy-change (2. order) :-0.2948045E-06  (-0.6230945E-09)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6702307 magnetization 

 Broyden mixing:
  rms(total) = 0.40968E-05    rms(broyden)= 0.40967E-05
  rms(prec ) = 0.46195E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4757
  8.6768  7.3186  5.2074  3.7723  2.8727  2.5111  2.5111  1.8386  1.8386  1.1935
  1.1935  1.1726  1.1726  1.0209  1.0209  0.9658  0.9062  0.9220  0.9220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7889.43308129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81295939
  PAW double counting   =      1739.60221428    -1743.80255949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -274.08171622
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99622970 eV

  energy without entropy =      -40.99622970  energy(sigma->0) =      -40.99622970


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




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


    POTLOK:  cpu time    0.0587: real time    0.0591
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1996: real time    0.2001
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0529: real time    0.0530
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.3177: real time    0.3187

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.8646316E-07  (-0.1228452E-09)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6702310 magnetization 

 Broyden mixing:
  rms(total) = 0.71628E-05    rms(broyden)= 0.71628E-05
  rms(prec ) = 0.74325E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4942
  8.8189  7.4483  5.4304  4.0196  2.8558  2.5424  2.5424  1.9699  1.9699  1.4412
  1.4412  1.1726  1.1726  1.0645  1.0645  1.0108  1.0108  1.0255  0.9079  0.9746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7889.43326403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81295507
  PAW double counting   =      1739.60161775    -1743.80196301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -274.08152920
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99622979 eV

  energy without entropy =      -40.99622979  energy(sigma->0) =      -40.99622979


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




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


    POTLOK:  cpu time    0.0588: real time    0.0594
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.1818: real time    0.1823
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0528: real time    0.0530
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.3002: real time    0.3014

 eigenvalue-minimisations  :   294
 total energy-change (2. order) :-0.8518464E-07  (-0.6162708E-10)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6702308 magnetization 

 Broyden mixing:
  rms(total) = 0.28007E-05    rms(broyden)= 0.28007E-05
  rms(prec ) = 0.30032E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5082
  9.0146  7.5573  5.7947  4.3443  3.2054  2.7676  2.2951  2.2951  1.9050  1.9050
  1.1852  1.1852  1.2467  1.0854  1.0854  1.0120  1.0120  0.9819  0.9819  0.9067
  0.9067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7889.43346910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81295577
  PAW double counting   =      1739.60375467    -1743.80409496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -274.08132987
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99622988 eV

  energy without entropy =      -40.99622988  energy(sigma->0) =      -40.99622988


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




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


    POTLOK:  cpu time    0.0596: real time    0.0600
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1833: real time    0.1837
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0529: real time    0.0530
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.3025: real time    0.3035

 eigenvalue-minimisations  :   312
 total energy-change (2. order) :-0.3033756E-07  (-0.4621433E-10)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6702303 magnetization 

 Broyden mixing:
  rms(total) = 0.18801E-05    rms(broyden)= 0.18800E-05
  rms(prec ) = 0.19506E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5815
  9.0907  7.6143  6.3912  4.5774  3.8053  2.7167  2.7167  2.4027  2.4027  1.8474
  1.6550  1.3445  1.1830  1.1830  1.0420  1.0420  1.0427  0.9227  0.9627  0.9627
  0.9441  0.9441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7889.43357516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81295716
  PAW double counting   =      1739.60359361    -1743.80393270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -274.08122643
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99622991 eV

  energy without entropy =      -40.99622991  energy(sigma->0) =      -40.99622991


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




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


    POTLOK:  cpu time    0.0599: real time    0.0603
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1809: real time    0.1814
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0530: real time    0.0531
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.3005: real time    0.3015

 eigenvalue-minimisations  :   294
 total energy-change (2. order) :-0.1675926E-07  (-0.1153420E-10)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6702303 magnetization 

 Broyden mixing:
  rms(total) = 0.15121E-05    rms(broyden)= 0.15120E-05
  rms(prec ) = 0.15740E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5634
  9.2156  8.0240  6.6236  5.0172  3.7951  2.9152  2.6342  2.3613  2.3613  1.8710
  1.8710  1.2766  1.1866  1.1866  1.0361  1.0361  1.0556  0.9645  0.9645  0.9604
  0.9536  0.9536  0.6955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7889.43363323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81295701
  PAW double counting   =      1739.60400557    -1743.80434522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -274.08116767
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99622992 eV

  energy without entropy =      -40.99622992  energy(sigma->0) =      -40.99622992


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




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time    0.0600: real time    0.0604
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1924: real time    0.1933
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2541: real time    0.2554

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.2022716E-08  (-0.1369508E-11)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6702303 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.02910690
  Ewald energy   TEWEN  =      7197.50023045
  -Hartree energ DENC   =     -7889.43360986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81295600
  PAW double counting   =      1739.60383306    -1743.80417327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -274.08118947
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99622993 eV

  energy without entropy =      -40.99622993  energy(sigma->0) =      -40.99622993


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




 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 -61.1375       2 -61.1375       3 -42.2378       4 -42.2378       5 -73.8273
       6 -73.8273
 
 
 
 E-fermi :  -5.4531     XC(G=0):  -1.7684     alpha+bet : -1.4539


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.9704      2.00000
      2     -22.0382      2.00000
      3     -18.6954      2.00000
      4     -15.3409      2.00000
      5     -11.2443      2.00000
      6     -10.9095      2.00000
      7      -7.5824      2.00000
      8      -7.5814      2.00000
      9      -6.5229      2.00000
     10      -6.3405      2.00000
     11      -1.0386      0.00000
     12       0.6695      0.00000
     13       0.8610      0.00000
     14       1.3178      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.5712      2.00000
      2     -23.5577      2.00000
      3     -16.5718      2.00000
      4     -14.9572      2.00000
      5     -12.1795      2.00000
      6     -10.5490      2.00000
      7      -9.3853      2.00000
      8      -8.2665      2.00000
      9      -6.1428      2.00000
     10      -5.7826      2.00000
     11      -0.6414      0.00000
     12       0.6526      0.00000
     13       1.1755      0.00000
     14       1.8282      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.3949      2.00000
      2     -25.3949      2.00000
      3     -14.0101      2.00000
      4     -14.0101      2.00000
      5     -12.7193      2.00000
      6     -12.7193      2.00000
      7      -9.5512      2.00000
      8      -9.5512      2.00000
      9      -5.6269      2.00000
     10      -5.6269      2.00000
     11       0.1733      0.00000
     12       0.1733      0.00000
     13       1.8080      0.00000
     14       1.8080      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -26.5794      2.00000
      2     -21.7319      2.00000
      3     -18.4071      2.00000
      4     -14.9650      2.00000
      5     -12.6594      2.00000
      6     -10.9056      2.00000
      7      -9.2962      2.00000
      8      -8.3320      2.00000
      9      -6.2816      2.00000
     10      -6.1434      2.00000
     11      -0.6473      0.00000
     12       1.1672      0.00000
     13       1.8238      0.00000
     14       2.2400      0.00000

 k-point     5 :       0.2500    0.1429    0.0000
  band No.  band energies     occupation 
      1     -26.1833      2.00000
      2     -23.2082      2.00000
      3     -16.4257      2.00000
      4     -14.5980      2.00000
      5     -12.2963      2.00000
      6     -11.7251      2.00000
      7     -10.6287      2.00000
      8      -8.9089      2.00000
      9      -5.9061      2.00000
     10      -5.7483      2.00000
     11      -0.3018      0.00000
     12       1.5891      0.00000
     13       1.6388      0.00000
     14       2.2045      0.00000

 k-point     6 :       0.5000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -25.0183      2.00000
      2     -25.0183      2.00000
      3     -13.8798      2.00000
      4     -13.8798      2.00000
      5     -12.8088      2.00000
      6     -12.8088      2.00000
      7     -10.7995      2.00000
      8     -10.7995      2.00000
      9      -5.5063      2.00000
     10      -5.5063      2.00000
     11       0.5318      0.00000
     12       0.5318      0.00000
     13       2.9235      0.00000
     14       2.9235      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -25.4261      2.00000
      2     -21.0311      2.00000
      3     -17.8850      2.00000
      4     -15.0545      2.00000
      5     -13.9884      2.00000
      6     -12.2543      2.00000
      7     -10.4408      2.00000
      8     -10.2569      2.00000
      9      -6.2864      2.00000
     10      -5.5903      2.00000
     11       0.2684      0.00000
     12       2.4796      0.00000
     13       2.5114      0.00000
     14       3.1082      0.00000

 k-point     8 :       0.2500    0.2857    0.0000
  band No.  band energies     occupation 
      1     -25.0434      2.00000
      2     -22.2584      2.00000
      3     -16.9653      2.00000
      4     -14.1046      2.00000
      5     -13.8633      2.00000
      6     -13.1028      2.00000
      7     -11.1369      2.00000
      8      -9.8346      2.00000
      9      -5.9580      2.00000
     10      -5.5706      2.00000
     11       0.3141      0.00000
     12       1.8971      0.00000
     13       2.5282      0.00000
     14       3.2178      0.00000

 k-point     9 :       0.5000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -23.9293      2.00000
      2     -23.9293      2.00000
      3     -15.5738      2.00000
      4     -15.5738      2.00000
      5     -12.4477      2.00000
      6     -12.4477      2.00000
      7     -11.2568      2.00000
      8     -11.2568      2.00000
      9      -5.5925      2.00000
     10      -5.5925      2.00000
     11       1.0213      0.00000
     12       1.0213      0.00000
     13       2.9859      0.00000
     14       2.9859      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -23.6026      2.00000
      2     -21.5345      2.00000
      3     -17.4926      2.00000
      4     -15.4551      2.00000
      5     -14.6482      2.00000
      6     -12.6521      2.00000
      7     -12.0645      2.00000
      8     -10.6970      2.00000
      9      -6.1573      2.00000
     10      -5.5793      2.00000
     11       1.5370      0.00000
     12       2.6358      0.00000
     13       4.2421      0.00000
     14       4.2807      0.00000

 k-point    11 :       0.2500    0.4286    0.0000
  band No.  band energies     occupation 
      1     -23.2755      2.00000
      2     -21.6683      2.00000
      3     -18.3222      2.00000
      4     -16.7250      2.00000
      5     -12.9952      2.00000
      6     -12.0068      2.00000
      7     -11.2630      2.00000
      8     -10.8564      2.00000
      9      -6.2691      2.00000
     10      -5.8078      2.00000
     11       1.1807      0.00000
     12       2.4042      0.00000
     13       2.9936      0.00000
     14       4.6031      0.00000

 k-point    12 :       0.5000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -22.4240      2.00000
      2     -22.4240      2.00000
      3     -18.1601      2.00000
      4     -18.1601      2.00000
      5     -11.4572      2.00000
      6     -11.4572      2.00000
      7     -10.9451      2.00000
      8     -10.9451      2.00000
      9      -6.1904      2.00000
     10      -6.1904      2.00000
     11       0.9471      0.00000
     12       0.9471      0.00000
     13       3.2114      0.00000
     14       3.2114      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
 10.384  13.813  -0.000  -0.004   0.000   0.000   0.013  -0.000
 13.813  18.374  -0.000  -0.006   0.000   0.000   0.016  -0.000
 -0.000  -0.000  -4.511  -0.000   0.000   8.834   0.000  -0.000
 -0.004  -0.006  -0.000  -4.504   0.000   0.000   8.821  -0.000
  0.000   0.000   0.000   0.000  -4.511  -0.000  -0.000   8.834
  0.000   0.000   8.834   0.000  -0.000 -19.448  -0.000   0.000
  0.013   0.016   0.000   8.821  -0.000  -0.000 -19.422   0.000
 -0.000  -0.000  -0.000  -0.000   8.834   0.000   0.000 -19.448
 total augmentation occupancy for first ion, spin component:           1
  7.274  -3.217   0.000  -0.078  -0.000   0.000  -0.034  -0.000
 -3.217   1.523   0.000   0.125   0.000   0.000   0.027   0.000
  0.000   0.000   1.505   0.000   0.000   0.137   0.000   0.000
 -0.078   0.125   0.000   1.561   0.000   0.000   0.125   0.000
 -0.000   0.000   0.000   0.000   1.505   0.000   0.000   0.137
  0.000   0.000   0.137   0.000   0.000   0.015   0.000   0.000
 -0.034   0.027   0.000   0.125   0.000   0.000   0.011   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    0.0528: real time    0.0529
    FORLOC:  cpu time    0.0068: real time    0.0070
    FORNL :  cpu time    0.0116: real time    0.0120
    STRESS:  cpu time    0.1192: real time    0.1200
    FORCOR:  cpu time    0.0666: real time    0.0668
    FORHAR:  cpu time    0.0190: real time    0.0191
    MIXING:  cpu time    0.0051: real time    0.0052
    OFIELD:  cpu time    0.0001: real time    0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.41935

 E6    (eV) :    -0.3039
 E8    (eV) :    -0.1155
 % E8        : 27.53
    FORVDW:  cpu time    0.0249: real time    0.0268

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.02911     6.02911     6.02911
  Ewald    7846.97495  7846.94470 -8496.41976     0.00000     0.00000     0.02535
  Hartree  7828.96310  7828.95149 -7768.48103    -0.00000     0.00000     0.00591
  E(xc)     -79.30294   -79.30302   -80.31894    -0.00000     0.00000     0.00011
  Local  -15896.86075-15896.83457 16005.75571    -0.00000     0.00000    -0.02948
  n-local   -34.92850   -34.92824   -43.20951     0.18839     0.11735    -0.00066
  augment     1.15333     1.15366     2.45164     0.00000    -0.00000    -0.00002
  Kinetic   327.36080   327.36144   373.39161    -2.05262    -1.02412     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42027    -0.42027    -0.04547     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.03118    -1.04571    -0.84665     0.00000     0.00000     0.00121
  in kB      -5.59324    -5.67205    -4.59232     0.00000     0.00000     0.00655
  external pressure =       -5.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      295.38
      direct lattice vectors                 reciprocal lattice vectors
     4.129367352  0.000000000  0.000000000     0.242167847  0.000000000  0.000000000
     0.000000000  2.384390116  0.000000000     0.000000000  0.419394458  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     4.129367352  2.384390116 30.000000000     0.242167847  0.419394458  0.033333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.286E-01 -.145E-08 -.119E+03   0.243E-01 0.334E-07 0.123E+03   0.442E-02 0.787E-17 -.469E+01   0.477E-07 0.864E-15 -.178E-04
   -.286E-01 -.264E-07 -.119E+03   0.244E-01 -.334E-07 0.123E+03   0.442E-02 0.128E-16 -.469E+01   0.477E-07 0.443E-14 -.178E-04
   -.401E-04 -.360E-10 -.159E+03   0.163E-03 0.947E-09 0.164E+03   0.187E-03 0.139E-18 -.508E+01   0.610E-08 0.473E-15 -.133E-05
   -.312E-04 -.107E-07 -.159E+03   0.162E-03 -.947E-09 0.164E+03   0.187E-03 0.802E-19 -.508E+01   0.610E-08 0.756E-15 -.133E-05
   0.239E-01 -.829E-09 0.256E+03   -.245E-01 0.349E-07 -.287E+03   0.263E-03 -.259E-17 0.316E+02   0.208E-06 0.211E-14 -.195E-04
   0.239E-01 -.834E-07 0.256E+03   -.245E-01 -.349E-07 -.287E+03   0.263E-03 -.297E-17 0.316E+02   0.208E-06 0.386E-15 -.195E-04
 -----------------------------------------------------------------------------------------------
   -.957E-02 -.123E-06 -.436E+02   -.869E-14 0.248E-14 -.114E-12   0.974E-02 0.153E-16 0.436E+02   0.523E-06 0.902E-14 -.773E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.56291      0.00000      1.68468         0.000140      0.000000     -0.752845
      1.49823      1.19220      1.68468         0.000140      0.000000     -0.752845
      3.56289      0.00000      2.81873         0.000285      0.000000     -0.002299
      1.49821      1.19220      2.81873         0.000285      0.000000     -0.002299
      2.18645      0.00000      1.17515        -0.000425      0.000000      0.755144
      0.12176      1.19220      1.17515        -0.000425     -0.000000      0.755144
 -----------------------------------------------------------------------------------
    total drift:                                0.000170     -0.000000      0.000039


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.41557559 eV

  energy  without entropy=      -41.41557559  energy(sigma->0) =      -41.41557559
  enthalpy is  TOTEN    =       -41.41539123 eV   P V=        0.00018436



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


    POTLOK:  cpu time    0.0626: real time    0.0628


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


     LOOP+:  cpu time    9.7945: real time    9.8432
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    52621. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       4569. kBytes
   fftplans  :       5510. kBytes
   grid      :       9970. kBytes
   one-center:          3. kBytes
   wavefun   :       2569. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       10.695
                            User time (sec):       10.246
                          System time (sec):        0.449
                         Elapsed time (sec):       10.777
  
                   Maximum memory used (kb):       96128.
                   Average memory used (kb):           0.
  
                          Minor page faults:        31937
                          Major page faults:            0
                 Voluntary context switches:         1364
