 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  19:02:29
 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  0.050-   3 1.13   5 1.47   6 1.47   6 1.47
   2  0.363  0.500  0.050-   4 1.13   6 1.47   5 1.47   5 1.47
   3  0.863  0.000  0.083-   1 1.13
   4  0.363  0.500  0.083-   2 1.13
   5  0.529  0.000  0.035-   1 1.47   2 1.47   2 1.47
   6  0.029  0.500  0.035-   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  =    14.2594115687
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -2.3843901157,   0.0000000000)
 A2 = (  -4.1293673515,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -34.0000000000)


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  =    14.2594115687
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -34.0000000000)
 
   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  =    14.2594115687
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -34.0000000000)
 
   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 = 307200
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11491
   dimension x,y,z NGX =    40 NGY =   24 NGZ =  320
   dimension x,y,z NGXF=    80 NGYF=   48 NGZF=  640
   support grid    NGXF=    80 NGYF=   48 NGZF=  640
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.10, 16.73, 15.65 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.21, 33.47, 31.29 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 78.41*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.               =      55.79       376.52
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.639988  1.209401  5.572731  0.409584
  Thomas-Fermi vector in A             =   1.705845
 
 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 :      334.76
      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 34.000000000     0.000000000  0.000000000  0.029411765

  length of vectors
     4.129367352  2.384390116 34.000000000     0.242167847  0.419394458  0.029411765


 
 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  0.04954954
   0.36282268  0.50000000  0.04954954
   0.86281849  0.00000000  0.08290384
   0.36281846  0.50000000  0.08290384
   0.52948679  0.00000000  0.03456310
   0.02948679  0.50000000  0.03456310
 
 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:   17213
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:   17299
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:   17296
 k-point  4 :   0.0000 0.1429 0.0000  plane waves:   17267
 k-point  5 :   0.2500 0.1429 0.0000  plane waves:   17278
 k-point  6 :   0.5000 0.1429 0.0000  plane waves:   17204
 k-point  7 :   0.0000 0.2857 0.0000  plane waves:   17207
 k-point  8 :   0.2500 0.2857 0.0000  plane waves:   17203
 k-point  9 :   0.5000 0.2857 0.0000  plane waves:   17198
 k-point 10 :   0.0000 0.4286 0.0000  plane waves:   17203
 k-point 11 :   0.2500 0.4286 0.0000  plane waves:   17118
 k-point 12 :   0.5000 0.4286 0.0000  plane waves:   17000

 maximum and minimum number of plane-waves per node :      2188     2111

 maximum number of plane-waves:     17299
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    5   IZMAX=   78
   IXMIN=  -10   IYMIN=   -5   IZMIN=  -78


 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    55831. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       5212. kBytes
   fftplans  :       6296. kBytes
   grid      :      11391. kBytes
   one-center:          3. kBytes
   wavefun   :       2929. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 11   NGZ =157
  (NGX  = 80   NGY  = 48   NGZ  =640)
  gives a total of  32813 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          750 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.255
 Maximum number of real-space cells 4x 7x 1
 Maximum number of reciprocal cells 2x 1x12

    FEWALD:  cpu time    0.0015: real time    0.0015


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


    POTLOK:  cpu time    0.0823: real time    0.0901
    SETDIJ:  cpu time    0.0006: real time    0.0008
     EDDAV:  cpu time    0.2261: real time    0.2294
       DOS:  cpu time    0.0005: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.3097: real time    0.3210

 eigenvalue-minimisations  :   352
 total energy-change (2. order) : 0.2281643E+03  (-0.8266807E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.31980020
  Ewald energy   TEWEN  =      8419.28265962
  -Hartree energ DENC   =     -9054.65553445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36773503
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00054964
  eigenvalues    EBANDS =       -58.98787365
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       228.16431803 eV

  energy without entropy =      228.16486767  energy(sigma->0) =      228.16459285


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




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


     EDDAV:  cpu time    0.3126: real time    0.3140
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3129: real time    0.3142

 eigenvalue-minimisations  :   572
 total energy-change (2. order) :-0.2285329E+03  (-0.2006731E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.31980020
  Ewald energy   TEWEN  =      8419.28265962
  -Hartree energ DENC   =     -9054.65553445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36773503
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00064201
  eigenvalues    EBANDS =      -287.52064517
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -0.36854586 eV

  energy without entropy =       -0.36790385  energy(sigma->0) =       -0.36822486


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




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


     EDDAV:  cpu time    0.2331: real time    0.2339
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2332: real time    0.2340

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.4111117E+02  (-0.3899151E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.31980020
  Ewald energy   TEWEN  =      8419.28265962
  -Hartree energ DENC   =     -9054.65553445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36773503
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -328.63245391
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.47971260 eV

  energy without entropy =      -41.47971260  energy(sigma->0) =      -41.47971260


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




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


     EDDAV:  cpu time    0.2951: real time    0.2961
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2953: real time    0.2962

 eigenvalue-minimisations  :   470
 total energy-change (2. order) :-0.1540754E+01  (-0.1536477E+01)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.31980020
  Ewald energy   TEWEN  =      8419.28265962
  -Hartree energ DENC   =     -9054.65553445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36773503
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -330.17320764
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.02046633 eV

  energy without entropy =      -43.02046633  energy(sigma->0) =      -43.02046633


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




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


     EDDAV:  cpu time    0.2780: real time    0.2789
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0623: real time    0.0628
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.3447: real time    0.3467

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.2957051E-01  (-0.2954733E-01)
 number of electron      20.0000002 magnetization 
 augmentation part        0.7577358 magnetization 

 Broyden mixing:
  rms(total) = 0.10288E+01    rms(broyden)= 0.10288E+01
  rms(prec ) = 0.10517E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.31980020
  Ewald energy   TEWEN  =      8419.28265962
  -Hartree energ DENC   =     -9054.65553445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36773503
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -330.20277815
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.05003684 eV

  energy without entropy =      -43.05003684  energy(sigma->0) =      -43.05003684


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




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


    POTLOK:  cpu time    0.0678: real time    0.0681
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2986: real time    0.2997
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.4320: real time    0.4337

 eigenvalue-minimisations  :   532
 total energy-change (2. order) : 0.1674188E+01  (-0.3681667E+00)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6841517 magnetization 

 Broyden mixing:
  rms(total) = 0.54959E+00    rms(broyden)= 0.54959E+00
  rms(prec ) = 0.55801E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6167
  1.6167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.31980020
  Ewald energy   TEWEN  =      8419.28265962
  -Hartree energ DENC   =     -9078.53181556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.63171365
  PAW double counting   =       989.30394584     -993.21007457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -305.54869479
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.37584933 eV

  energy without entropy =      -41.37584933  energy(sigma->0) =      -41.37584933


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




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


    POTLOK:  cpu time    0.0697: real time    0.0702
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.2632: real time    0.2639
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.3972: real time    0.3986

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.3505372E+00  (-0.8730237E-01)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6719288 magnetization 

 Broyden mixing:
  rms(total) = 0.21786E+00    rms(broyden)= 0.21786E+00
  rms(prec ) = 0.22013E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6984
  1.1377  2.2592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.31980020
  Ewald energy   TEWEN  =      8419.28265962
  -Hartree energ DENC   =     -9094.56066635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.49723532
  PAW double counting   =      1420.66517964    -1424.80052420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -289.80561259
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.02531208 eV

  energy without entropy =      -41.02531208  energy(sigma->0) =      -41.02531208


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




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


    POTLOK:  cpu time    0.0668: real time    0.0672
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2696: real time    0.2703
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0038: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.4016: real time    0.4029

 eigenvalue-minimisations  :   474
 total energy-change (2. order) : 0.2736962E-01  (-0.8179307E-02)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6721684 magnetization 

 Broyden mixing:
  rms(total) = 0.61201E-01    rms(broyden)= 0.61201E-01
  rms(prec ) = 0.62741E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6902
  2.4232  1.1340  1.5134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.31980020
  Ewald energy   TEWEN  =      8419.28265962
  -Hartree energ DENC   =     -9100.14286746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.78555225
  PAW double counting   =      1681.04774015    -1685.25911725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -284.40832626
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99794246 eV

  energy without entropy =      -40.99794246  energy(sigma->0) =      -40.99794246


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




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


    POTLOK:  cpu time    0.0664: real time    0.0669
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.3037: real time    0.3045
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.4376: real time    0.4390

 eigenvalue-minimisations  :   518
 total energy-change (2. order) : 0.4502177E-02  (-0.1512086E-02)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701963 magnetization 

 Broyden mixing:
  rms(total) = 0.15073E-01    rms(broyden)= 0.15073E-01
  rms(prec ) = 0.17046E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6091
  2.4819  1.8742  1.0401  1.0401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.31980020
  Ewald energy   TEWEN  =      8419.28265962
  -Hartree energ DENC   =     -9101.59782853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80574212
  PAW double counting   =      1735.19086800    -1739.39929965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -282.97199833
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99344029 eV

  energy without entropy =      -40.99344029  energy(sigma->0) =      -40.99344029


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




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


    POTLOK:  cpu time    0.0673: real time    0.0677
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2674: real time    0.2681
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.4000: real time    0.4012

 eigenvalue-minimisations  :   470
 total energy-change (2. order) : 0.5201560E-03  (-0.1318696E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6708546 magnetization 

 Broyden mixing:
  rms(total) = 0.62431E-02    rms(broyden)= 0.62430E-02
  rms(prec ) = 0.88513E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6380
  2.2271  2.2271  1.0736  1.0736  1.5887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.31980020
  Ewald energy   TEWEN  =      8419.28265962
  -Hartree energ DENC   =     -9102.48000031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.79903246
  PAW double counting   =      1743.69095896    -1747.89407394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -282.08791340
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99292013 eV

  energy without entropy =      -40.99292013  energy(sigma->0) =      -40.99292013


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




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


    POTLOK:  cpu time    0.0663: real time    0.0668
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2655: real time    0.2662
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.3971: real time    0.3984

 eigenvalue-minimisations  :   458
 total energy-change (2. order) :-0.4064554E-04  (-0.1741769E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6707706 magnetization 

 Broyden mixing:
  rms(total) = 0.48502E-02    rms(broyden)= 0.48502E-02
  rms(prec ) = 0.62076E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6862
  2.8145  2.6047  1.5667  1.0873  1.0220  1.0220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.31980020
  Ewald energy   TEWEN  =      8419.28265962
  -Hartree energ DENC   =     -9104.10399923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80390430
  PAW double counting   =      1740.18583883    -1744.38799837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -280.46978241
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99296078 eV

  energy without entropy =      -40.99296078  energy(sigma->0) =      -40.99296078


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




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


    POTLOK:  cpu time    0.0677: real time    0.0682
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.2665: real time    0.2672
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.3982: real time    0.3995

 eigenvalue-minimisations  :   470
 total energy-change (2. order) :-0.2025937E-03  (-0.4424258E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6703382 magnetization 

 Broyden mixing:
  rms(total) = 0.26975E-02    rms(broyden)= 0.26974E-02
  rms(prec ) = 0.36175E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8624
  3.3888  2.7140  2.0699  1.7636  0.9788  1.0608  1.0608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.31980020
  Ewald energy   TEWEN  =      8419.28265962
  -Hartree energ DENC   =     -9105.14637125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80847985
  PAW double counting   =      1741.31763340    -1745.51831891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.43366256
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99316337 eV

  energy without entropy =      -40.99316337  energy(sigma->0) =      -40.99316337


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




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


    POTLOK:  cpu time    0.0667: real time    0.0672
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2392: real time    0.2399
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.3713: real time    0.3726

 eigenvalue-minimisations  :   402
 total energy-change (2. order) :-0.7155273E-03  (-0.2639740E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6702026 magnetization 

 Broyden mixing:
  rms(total) = 0.18047E-02    rms(broyden)= 0.18046E-02
  rms(prec ) = 0.21950E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9066
  4.5322  2.5749  2.1973  1.3651  1.3651  0.9620  1.1282  1.1282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.31980020
  Ewald energy   TEWEN  =      8419.28265962
  -Hartree energ DENC   =     -9106.16785862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81084054
  PAW double counting   =      1739.48837743    -1743.68800698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -278.41630737
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99387890 eV

  energy without entropy =      -40.99387890  energy(sigma->0) =      -40.99387890


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




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


    POTLOK:  cpu time    0.0672: real time    0.0676
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2502: real time    0.2509
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.3826: real time    0.3839

 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.3294019E-03  (-0.9028748E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701387 magnetization 

 Broyden mixing:
  rms(total) = 0.99789E-03    rms(broyden)= 0.99788E-03
  rms(prec ) = 0.12509E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1241
  6.0400  2.8435  2.5077  2.0392  1.3568  1.0000  1.1416  1.0940  1.0940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.31980020
  Ewald energy   TEWEN  =      8419.28265962
  -Hartree energ DENC   =     -9106.70688913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81254901
  PAW double counting   =      1739.13491092    -1743.33524217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -277.87861302
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99420830 eV

  energy without entropy =      -40.99420830  energy(sigma->0) =      -40.99420830


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




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


    POTLOK:  cpu time    0.0680: real time    0.0684
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2819: real time    0.2827
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.4161: real time    0.4175

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.3174050E-03  (-0.3818382E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6702333 magnetization 

 Broyden mixing:
  rms(total) = 0.67363E-03    rms(broyden)= 0.67363E-03
  rms(prec ) = 0.77591E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0790
  6.2246  3.2203  2.5057  2.0018  1.4928  1.1472  1.1472  1.0535  1.0535  0.9437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.31980020
  Ewald energy   TEWEN  =      8419.28265962
  -Hartree energ DENC   =     -9107.05129434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81091426
  PAW double counting   =      1739.46947632    -1743.66981742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -277.53288063
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99452570 eV

  energy without entropy =      -40.99452570  energy(sigma->0) =      -40.99452570


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




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


    POTLOK:  cpu time    0.0679: real time    0.0684
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2808: real time    0.2814
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.4143: real time    0.4158

 eigenvalue-minimisations  :   486
 total energy-change (2. order) :-0.9226605E-04  (-0.4845431E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701736 magnetization 

 Broyden mixing:
  rms(total) = 0.32484E-03    rms(broyden)= 0.32484E-03
  rms(prec ) = 0.41389E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3001
  7.4775  4.0116  2.6312  2.6312  1.8886  1.1825  1.1825  1.2863  1.0382  1.0382
  0.9338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.31980020
  Ewald energy   TEWEN  =      8419.28265962
  -Hartree energ DENC   =     -9107.17297273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81147650
  PAW double counting   =      1739.55655612    -1743.75689264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -277.41186132
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99461797 eV

  energy without entropy =      -40.99461797  energy(sigma->0) =      -40.99461797


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




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


    POTLOK:  cpu time    0.0693: real time    0.0697
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.2549: real time    0.2557
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0055: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    0.3914: real time    0.3927

 eigenvalue-minimisations  :   414
 total energy-change (2. order) :-0.1027952E-03  (-0.7885656E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701679 magnetization 

 Broyden mixing:
  rms(total) = 0.18255E-03    rms(broyden)= 0.18254E-03
  rms(prec ) = 0.20999E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3029
  7.5322  4.7344  2.8490  2.4923  1.9596  1.6052  1.1955  1.1955  1.0882  0.9599
  1.0115  1.0115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.31980020
  Ewald energy   TEWEN  =      8419.28265962
  -Hartree energ DENC   =     -9107.31091091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81181728
  PAW double counting   =      1739.53609852    -1743.73619182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -277.27460994
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99472077 eV

  energy without entropy =      -40.99472077  energy(sigma->0) =      -40.99472077


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




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


    POTLOK:  cpu time    0.0676: real time    0.0680
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2771: real time    0.2779
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.4130: real time    0.4143

 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.3055207E-04  (-0.1414750E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701616 magnetization 

 Broyden mixing:
  rms(total) = 0.16301E-03    rms(broyden)= 0.16301E-03
  rms(prec ) = 0.17687E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3773
  7.9324  5.4287  3.0384  2.5474  2.5474  1.8976  1.2220  1.2220  1.1573  1.0638
  1.0638  0.9365  0.8472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.31980020
  Ewald energy   TEWEN  =      8419.28265962
  -Hartree energ DENC   =     -9107.34561294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81200644
  PAW double counting   =      1739.57879770    -1743.77893569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -277.24008293
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99475132 eV

  energy without entropy =      -40.99475132  energy(sigma->0) =      -40.99475132


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




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


    POTLOK:  cpu time    0.0677: real time    0.0682
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.2539: real time    0.2546
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.3871: real time    0.3884

 eigenvalue-minimisations  :   434
 total energy-change (2. order) :-0.2118411E-04  (-0.1600824E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701730 magnetization 

 Broyden mixing:
  rms(total) = 0.45237E-04    rms(broyden)= 0.45236E-04
  rms(prec ) = 0.55283E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4145
  8.3726  5.5134  3.4683  2.6763  2.3861  2.0312  1.8160  1.2276  1.2276  1.0685
  1.0685  1.0735  0.9792  0.8935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.31980020
  Ewald energy   TEWEN  =      8419.28265962
  -Hartree energ DENC   =     -9107.36968054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81196575
  PAW double counting   =      1739.49991758    -1743.70011334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -277.21593805
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99477250 eV

  energy without entropy =      -40.99477250  energy(sigma->0) =      -40.99477250


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




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


    POTLOK:  cpu time    0.0668: real time    0.0673
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2623: real time    0.2631
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.3950: real time    0.3964

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.7841177E-05  (-0.3638899E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701735 magnetization 

 Broyden mixing:
  rms(total) = 0.50717E-04    rms(broyden)= 0.50717E-04
  rms(prec ) = 0.54100E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4399
  8.6730  6.0120  3.9542  2.8105  2.4373  2.2148  1.8135  1.2750  1.2750  1.0974
  1.0974  1.0662  0.9361  0.9681  0.9681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.31980020
  Ewald energy   TEWEN  =      8419.28265962
  -Hartree energ DENC   =     -9107.38074310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81197635
  PAW double counting   =      1739.49045362    -1743.69065103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -277.20489230
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99478034 eV

  energy without entropy =      -40.99478034  energy(sigma->0) =      -40.99478034


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




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


    POTLOK:  cpu time    0.0668: real time    0.0674
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2087: real time    0.2093
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.3412: real time    0.3425

 eigenvalue-minimisations  :   324
 total energy-change (2. order) :-0.2883180E-05  (-0.8552820E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701726 magnetization 

 Broyden mixing:
  rms(total) = 0.33019E-04    rms(broyden)= 0.33019E-04
  rms(prec ) = 0.34930E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5115
  8.8389  6.4704  4.4671  3.0598  2.5540  2.5540  1.9418  1.6131  1.2214  1.2214
  1.1446  1.1446  1.0338  1.0338  0.9802  0.9058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.31980020
  Ewald energy   TEWEN  =      8419.28265962
  -Hartree energ DENC   =     -9107.38507040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81197460
  PAW double counting   =      1739.50047502    -1743.70066139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -277.20057716
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99478323 eV

  energy without entropy =      -40.99478323  energy(sigma->0) =      -40.99478323


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




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


    POTLOK:  cpu time    0.0672: real time    0.0676
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2502: real time    0.2509
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.3833: real time    0.3846

 eigenvalue-minimisations  :   418
 total energy-change (2. order) :-0.1843431E-05  (-0.6648056E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701690 magnetization 

 Broyden mixing:
  rms(total) = 0.25493E-04    rms(broyden)= 0.25492E-04
  rms(prec ) = 0.26328E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4862
  8.9288  6.6126  4.7353  3.0621  2.7534  2.5908  1.9487  1.9487  1.2256  1.2256
  1.1503  1.1503  1.0148  1.0148  1.0018  1.0018  0.9000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.31980020
  Ewald energy   TEWEN  =      8419.28265962
  -Hartree energ DENC   =     -9107.38825630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81200060
  PAW double counting   =      1739.51138643    -1743.71155448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -277.19743743
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99478507 eV

  energy without entropy =      -40.99478507  energy(sigma->0) =      -40.99478507


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




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


    POTLOK:  cpu time    0.0671: real time    0.0676
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2196: real time    0.2201
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.3527: real time    0.3539

 eigenvalue-minimisations  :   354
 total energy-change (2. order) :-0.4224869E-06  (-0.6687131E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701706 magnetization 

 Broyden mixing:
  rms(total) = 0.92431E-05    rms(broyden)= 0.92430E-05
  rms(prec ) = 0.96955E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5105
  8.8925  6.9930  4.9559  3.5406  2.8652  2.4355  2.4355  1.8590  1.5828  1.1867
  1.1867  1.2669  1.1899  1.0323  1.0323  0.9706  0.8818  0.8818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.31980020
  Ewald energy   TEWEN  =      8419.28265962
  -Hartree energ DENC   =     -9107.38926721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81199584
  PAW double counting   =      1739.50515257    -1743.70532457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -277.19641822
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99478549 eV

  energy without entropy =      -40.99478549  energy(sigma->0) =      -40.99478549


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




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


    POTLOK:  cpu time    0.0674: real time    0.0679
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2087: real time    0.2093
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.3422: real time    0.3433

 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.2315974E-06  (-0.2888731E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701705 magnetization 

 Broyden mixing:
  rms(total) = 0.24045E-05    rms(broyden)= 0.24040E-05
  rms(prec ) = 0.27688E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4721
  9.0494  7.0485  5.2996  3.7375  2.8654  2.4696  2.4696  1.9018  1.7595  1.1953
  1.1953  1.1959  1.1230  1.0320  1.0320  0.9873  0.9179  0.8450  0.8450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.31980020
  Ewald energy   TEWEN  =      8419.28265962
  -Hartree energ DENC   =     -9107.38996940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81200189
  PAW double counting   =      1739.50437047    -1743.70455031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -277.19571449
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99478572 eV

  energy without entropy =      -40.99478572  energy(sigma->0) =      -40.99478572


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




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


    POTLOK:  cpu time    0.0684: real time    0.0688
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2349: real time    0.2357
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0053: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.3688: real time    0.3701

 eigenvalue-minimisations  :   354
 total energy-change (2. order) :-0.5943389E-07  (-0.7168570E-10)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701711 magnetization 

 Broyden mixing:
  rms(total) = 0.40662E-05    rms(broyden)= 0.40662E-05
  rms(prec ) = 0.42278E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5020
  9.2348  7.1092  5.7114  3.9130  3.0553  2.7162  2.2764  2.2764  1.9148  1.3671
  1.3671  1.1786  1.1786  1.0603  1.0603  1.0595  0.9650  0.9256  0.9256  0.7451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.31980020
  Ewald energy   TEWEN  =      8419.28265962
  -Hartree energ DENC   =     -9107.39005834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81199965
  PAW double counting   =      1739.50458775    -1743.70476729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -277.19562366
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99478578 eV

  energy without entropy =      -40.99478578  energy(sigma->0) =      -40.99478578


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




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


    POTLOK:  cpu time    0.0676: real time    0.0681
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1985: real time    0.1991
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0055: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    0.3328: real time    0.3340

 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.5122592E-07  (-0.3053538E-10)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701708 magnetization 

 Broyden mixing:
  rms(total) = 0.32151E-05    rms(broyden)= 0.32150E-05
  rms(prec ) = 0.33057E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5038
  9.2546  7.2873  5.9426  4.2067  3.2689  2.6429  2.3873  2.3873  1.8751  1.8751
  1.1893  1.1893  1.2147  1.2147  1.0468  1.0468  0.9898  0.9773  0.9773  0.8932
  0.7131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.31980020
  Ewald energy   TEWEN  =      8419.28265962
  -Hartree energ DENC   =     -9107.39027439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81200201
  PAW double counting   =      1739.50391914    -1743.70409796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -277.19541074
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99478583 eV

  energy without entropy =      -40.99478583  energy(sigma->0) =      -40.99478583


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




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


    POTLOK:  cpu time    0.0680: real time    0.0684
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2033: real time    0.2039
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.3395: real time    0.3407

 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.1422654E-07  (-0.1204211E-10)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701706 magnetization 

 Broyden mixing:
  rms(total) = 0.47658E-06    rms(broyden)= 0.47653E-06
  rms(prec ) = 0.52481E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5457
  9.2782  7.4585  6.1362  4.5672  3.4651  3.0603  2.4250  2.4250  2.3222  1.9299
  1.6209  1.1880  1.1880  1.2758  1.0415  1.0415  1.0478  1.0478  0.9600  0.8947
  0.8947  0.7376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.31980020
  Ewald energy   TEWEN  =      8419.28265962
  -Hartree energ DENC   =     -9107.39029048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81200263
  PAW double counting   =      1739.50524840    -1743.70542528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -277.19539722
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99478585 eV

  energy without entropy =      -40.99478585  energy(sigma->0) =      -40.99478585


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




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


    POTLOK:  cpu time    0.0694: real time    0.0698
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2140: real time    0.2146
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2851: real time    0.2861

 eigenvalue-minimisations  :   342
 total energy-change (2. order) :-0.4899675E-08  (-0.6791139E-11)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701706 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.31980020
  Ewald energy   TEWEN  =      8419.28265962
  -Hartree energ DENC   =     -9107.39029955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81200295
  PAW double counting   =      1739.50538455    -1743.70556116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -277.19538875
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99478585 eV

  energy without entropy =      -40.99478585  energy(sigma->0) =      -40.99478585


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




 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 -61.2939       2 -61.2939       3 -42.3957       4 -42.3957       5 -73.9827
       6 -73.9827
 
 
 
 E-fermi :  -5.6129     XC(G=0):  -1.5607     alpha+bet : -1.2828


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.1260      2.00000
      2     -22.1938      2.00000
      3     -18.8511      2.00000
      4     -15.4975      2.00000
      5     -11.4012      2.00000
      6     -11.0651      2.00000
      7      -7.7380      2.00000
      8      -7.7370      2.00000
      9      -6.6792      2.00000
     10      -6.4951      2.00000
     11      -1.2176      0.00000
     12       0.4291      0.00000
     13       0.7046      0.00000
     14       1.0138      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.7268      2.00000
      2     -23.7133      2.00000
      3     -16.7275      2.00000
      4     -15.1138      2.00000
      5     -12.3362      2.00000
      6     -10.7045      2.00000
      7      -9.5408      2.00000
      8      -8.4220      2.00000
      9      -6.2988      2.00000
     10      -5.9374      2.00000
     11      -0.8183      0.00000
     12       0.4941      0.00000
     13       0.9391      0.00000
     14       1.5310      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5505      2.00000
      2     -25.5505      2.00000
      3     -14.1668      2.00000
      4     -14.1668      2.00000
      5     -12.8748      2.00000
      6     -12.8748      2.00000
      7      -9.7068      2.00000
      8      -9.7068      2.00000
      9      -5.7823      2.00000
     10      -5.7823      2.00000
     11       0.0049      0.00000
     12       0.0049      0.00000
     13       1.6426      0.00000
     14       1.6426      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -26.7350      2.00000
      2     -21.8876      2.00000
      3     -18.5628      2.00000
      4     -15.1216      2.00000
      5     -12.8151      2.00000
      6     -11.0625      2.00000
      7      -9.4518      2.00000
      8      -8.4876      2.00000
      9      -6.4361      2.00000
     10      -6.2995      2.00000
     11      -0.8243      0.00000
     12       0.9304      0.00000
     13       1.5239      0.00000
     14       2.0142      0.00000

 k-point     5 :       0.2500    0.1429    0.0000
  band No.  band energies     occupation 
      1     -26.3389      2.00000
      2     -23.3638      2.00000
      3     -16.5814      2.00000
      4     -14.7547      2.00000
      5     -12.4523      2.00000
      6     -11.8814      2.00000
      7     -10.7842      2.00000
      8      -9.0644      2.00000
      9      -6.0619      2.00000
     10      -5.9030      2.00000
     11      -0.4764      0.00000
     12       1.4113      0.00000
     13       1.4275      0.00000
     14       1.9681      0.00000

 k-point     6 :       0.5000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -25.1739      2.00000
      2     -25.1739      2.00000
      3     -14.0364      2.00000
      4     -14.0364      2.00000
      5     -12.9644      2.00000
      6     -12.9644      2.00000
      7     -10.9551      2.00000
      8     -10.9551      2.00000
      9      -5.6615      2.00000
     10      -5.6615      2.00000
     11       0.3634      0.00000
     12       0.3634      0.00000
     13       2.7287      0.00000
     14       2.7287      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -25.5817      2.00000
      2     -21.1867      2.00000
      3     -18.0408      2.00000
      4     -15.2101      2.00000
      5     -14.1452      2.00000
      6     -12.4098      2.00000
      7     -10.5978      2.00000
      8     -10.4125      2.00000
      9      -6.4408      2.00000
     10      -5.7457      2.00000
     11       0.0980      0.00000
     12       2.3020      0.00000
     13       2.3229      0.00000
     14       2.8798      0.00000

 k-point     8 :       0.2500    0.2857    0.0000
  band No.  band energies     occupation 
      1     -25.1990      2.00000
      2     -22.4140      2.00000
      3     -17.1210      2.00000
      4     -14.2610      2.00000
      5     -14.0189      2.00000
      6     -13.2587      2.00000
      7     -11.2937      2.00000
      8      -9.9901      2.00000
      9      -6.1126      2.00000
     10      -5.7258      2.00000
     11       0.1484      0.00000
     12       1.7329      0.00000
     13       2.3678      0.00000
     14       2.9918      0.00000

 k-point     9 :       0.5000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -24.0849      2.00000
      2     -24.0849      2.00000
      3     -15.7296      2.00000
      4     -15.7296      2.00000
      5     -12.6043      2.00000
      6     -12.6043      2.00000
      7     -11.4124      2.00000
      8     -11.4124      2.00000
      9      -5.7474      2.00000
     10      -5.7474      2.00000
     11       0.8586      0.00000
     12       0.8586      0.00000
     13       2.8234      0.00000
     14       2.8234      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -23.7582      2.00000
      2     -21.6901      2.00000
      3     -17.6483      2.00000
      4     -15.6109      2.00000
      5     -14.8038      2.00000
      6     -12.8078      2.00000
      7     -12.2209      2.00000
      8     -10.8539      2.00000
      9      -6.3117      2.00000
     10      -5.7341      2.00000
     11       1.3727      0.00000
     12       2.4784      0.00000
     13       4.0825      0.00000
     14       4.1201      0.00000

 k-point    11 :       0.2500    0.4286    0.0000
  band No.  band energies     occupation 
      1     -23.4311      2.00000
      2     -21.8239      2.00000
      3     -18.4779      2.00000
      4     -16.8807      2.00000
      5     -13.1509      2.00000
      6     -12.1635      2.00000
      7     -11.4186      2.00000
      8     -11.0132      2.00000
      9      -6.4236      2.00000
     10      -5.9626      2.00000
     11       1.0210      0.00000
     12       2.2467      0.00000
     13       2.8317      0.00000
     14       4.4413      0.00000

 k-point    12 :       0.5000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -22.5796      2.00000
      2     -22.5796      2.00000
      3     -18.3158      2.00000
      4     -18.3158      2.00000
      5     -11.6140      2.00000
      6     -11.6140      2.00000
      7     -11.1007      2.00000
      8     -11.1007      2.00000
      9      -6.3450      2.00000
     10      -6.3450      2.00000
     11       0.7904      0.00000
     12       0.7904      0.00000
     13       3.0502      0.00000
     14       3.0502      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
 10.393  13.826  -0.000  -0.004   0.000   0.000   0.013  -0.000
 13.826  18.391  -0.000  -0.006   0.000   0.000   0.016  -0.000
 -0.000  -0.000  -4.520  -0.000   0.000   8.851   0.000  -0.000
 -0.004  -0.006  -0.000  -4.513   0.000   0.000   8.837  -0.000
  0.000   0.000   0.000   0.000  -4.520  -0.000  -0.000   8.851
  0.000   0.000   8.851   0.000  -0.000 -19.480  -0.000   0.000
  0.013   0.016   0.000   8.837  -0.000  -0.000 -19.454   0.000
 -0.000  -0.000  -0.000  -0.000   8.851   0.000   0.000 -19.480
 total augmentation occupancy for first ion, spin component:           1
  7.274  -3.216   0.000  -0.078  -0.000   0.000  -0.034  -0.000
 -3.216   1.523   0.000   0.124   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   0.124   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    0.0600: real time    0.0602
    FORLOC:  cpu time    0.0079: real time    0.0079
    FORNL :  cpu time    0.0128: real time    0.0130
    STRESS:  cpu time    0.1359: real time    0.1369
    FORCOR:  cpu time    0.0769: real time    0.0772
    FORHAR:  cpu time    0.0221: real time    0.0222
    MIXING:  cpu time    0.0055: real time    0.0055
    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)   -0.41933

 E6    (eV) :    -0.3039
 E8    (eV) :    -0.1155
 % E8        : 27.54
    FORVDW:  cpu time    0.0245: real time    0.0266

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     5.31980     5.31980     5.31980
  Ewald    9068.75735  9068.72711 -9718.20214    -0.00000     0.00000     0.02535
  Hartree  9046.92245  9046.91083 -8986.44297    -0.00000     0.00000     0.00591
  E(xc)     -79.30193   -79.30201   -80.31804    -0.00000     0.00000     0.00011
  Local  -18335.89562-18335.86936 18446.21360    -0.00000     0.00000    -0.02942
  n-local   -34.92598   -34.92580   -43.20568     0.18840     0.11741    -0.00071
  augment     1.15321     1.15356     2.45148    -0.00000    -0.00000     0.00004
  Kinetic   327.35685   327.35748   373.38599    -2.05271    -1.02448    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42026    -0.42025    -0.04540    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.03412    -1.04864    -0.84336     0.00000     0.00000     0.00127
  in kB      -4.94926    -5.01877    -4.03630     0.00000     0.00000     0.00606
  external pressure =       -4.67 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      334.76
      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 34.000000000     0.000000000  0.000000000  0.029411765

  length of vectors
     4.129367352  2.384390116 34.000000000     0.242167847  0.419394458  0.029411765


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.286E-01 -.145E-08 -.120E+03   0.243E-01 0.334E-07 0.124E+03   0.442E-02 -.230E-16 -.469E+01   0.493E-07 0.115E-14 -.186E-04
   -.286E-01 -.264E-07 -.120E+03   0.244E-01 -.334E-07 0.124E+03   0.442E-02 -.177E-16 -.469E+01   0.493E-07 0.111E-13 -.186E-04
   -.415E-04 -.360E-10 -.160E+03   0.163E-03 0.947E-09 0.166E+03   0.187E-03 0.311E-18 -.508E+01   0.145E-07 0.521E-15 0.237E-05
   -.327E-04 -.107E-07 -.160E+03   0.162E-03 -.947E-09 0.166E+03   0.187E-03 -.293E-18 -.508E+01   0.145E-07 0.129E-14 0.237E-05
   0.239E-01 -.829E-09 0.259E+03   -.245E-01 0.349E-07 -.289E+03   0.240E-03 0.102E-17 0.316E+02   0.557E-07 -.326E-14 -.287E-04
   0.239E-01 -.834E-07 0.259E+03   -.245E-01 -.349E-07 -.289E+03   0.240E-03 -.180E-17 0.316E+02   0.557E-07 -.144E-14 -.287E-04
 -----------------------------------------------------------------------------------------------
   -.956E-02 -.123E-06 -.436E+02   -.261E-14 -.149E-15 0.568E-13   0.969E-02 -.415E-16 0.436E+02   0.239E-06 0.934E-14 -.899E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.56291      0.00000      1.68468         0.000145     -0.000000     -0.759061
      1.49823      1.19220      1.68468         0.000145     -0.000000     -0.759061
      3.56289      0.00000      2.81873         0.000290     -0.000000      0.000128
      1.49821      1.19220      2.81873         0.000290     -0.000000      0.000128
      2.18645      0.00000      1.17515        -0.000435      0.000000      0.758934
      0.12176      1.19220      1.17515        -0.000435      0.000000      0.758934
 -----------------------------------------------------------------------------------
    total drift:                                0.000135     -0.000000     -0.000074


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.41411283 eV

  energy  without entropy=      -41.41411283  energy(sigma->0) =      -41.41411283
  enthalpy is  TOTEN    =       -41.41390388 eV   P V=        0.00020894



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


    POTLOK:  cpu time    0.0719: real time    0.0722


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


     LOOP+:  cpu time   10.6993: real time   10.7579
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    55831. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       5212. kBytes
   fftplans  :       6296. kBytes
   grid      :      11391. kBytes
   one-center:          3. kBytes
   wavefun   :       2929. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       11.682
                            User time (sec):       11.228
                          System time (sec):        0.454
                         Elapsed time (sec):       11.782
  
                   Maximum memory used (kb):      100672.
                   Average memory used (kb):           0.
  
                          Minor page faults:        33618
                          Major page faults:            0
                 Voluntary context switches:         2423
