 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  19:03:01
 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  0.044-   3 1.13   5 1.47   6 1.47   6 1.47
   2  0.363  0.500  0.044-   4 1.13   6 1.47   5 1.47   5 1.47
   3  0.863  0.000  0.074-   1 1.13
   4  0.363  0.500  0.074-   2 1.13
   5  0.529  0.000  0.031-   1 1.47   2 1.47   2 1.47
   6  0.029  0.500  0.031-   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  =    15.9369894003
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -2.3843901157,   0.0000000000)
 A2 = (  -4.1293673515,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -38.0000000000)


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  =    15.9369894003
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -38.0000000000)
 
   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  =    15.9369894003
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -38.0000000000)
 
   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 = 345600
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11565
   dimension x,y,z NGX =    40 NGY =   24 NGZ =  360
   dimension x,y,z NGXF=    80 NGYF=   48 NGZF=  720
   support grid    NGXF=    80 NGYF=   48 NGZF=  720
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.10, 16.73, 15.75 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.21, 33.47, 31.50 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 87.64*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.               =      62.36       420.81
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.616694  1.165383  5.174459  0.380312
  Thomas-Fermi vector in A             =   1.674514
 
 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 :      374.15
      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 38.000000000     0.000000000  0.000000000  0.026315789

  length of vectors
     4.129367352  2.384390116 38.000000000     0.242167847  0.419394458  0.026315789


 
 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  0.04433380
   0.36282268  0.50000000  0.04433380
   0.86281849  0.00000000  0.07417712
   0.36281846  0.50000000  0.07417712
   0.52948679  0.00000000  0.03092488
   0.02948679  0.50000000  0.03092488
 
 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:   19231
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:   19329
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:   19340
 k-point  4 :   0.0000 0.1429 0.0000  plane waves:   19309
 k-point  5 :   0.2500 0.1429 0.0000  plane waves:   19290
 k-point  6 :   0.5000 0.1429 0.0000  plane waves:   19260
 k-point  7 :   0.0000 0.2857 0.0000  plane waves:   19219
 k-point  8 :   0.2500 0.2857 0.0000  plane waves:   19229
 k-point  9 :   0.5000 0.2857 0.0000  plane waves:   19214
 k-point 10 :   0.0000 0.4286 0.0000  plane waves:   19233
 k-point 11 :   0.2500 0.4286 0.0000  plane waves:   19136
 k-point 12 :   0.5000 0.4286 0.0000  plane waves:   19004

 maximum and minimum number of plane-waves per node :      2431     2372

 maximum number of plane-waves:     19340
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    5   IZMAX=   87
   IXMIN=  -10   IYMIN=   -5   IZMIN=  -87


 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    58923. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       5779. kBytes
   fftplans  :       7082. kBytes
   grid      :      12812. kBytes
   one-center:          3. kBytes
   wavefun   :       3247. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 11   NGZ =175
  (NGX  = 80   NGY  = 48   NGZ  =720)
  gives a total of  36575 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          764 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.246
 Maximum number of real-space cells 4x 7x 1
 Maximum number of reciprocal cells 2x 1x12

    FEWALD:  cpu time    0.0017: real time    0.0017


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


    POTLOK:  cpu time    0.0920: real time    0.1007
    SETDIJ:  cpu time    0.0006: real time    0.0008
     EDDAV:  cpu time    0.2788: real time    0.2831
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.3719: real time    0.3852

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.2204900E+03  (-0.8300149E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10273.85557706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36774073
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -69.40867370
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       220.49003898 eV

  energy without entropy =      220.49003898  energy(sigma->0) =      220.49003898


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




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


     EDDAV:  cpu time    0.3656: real time    0.3665
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3657: real time    0.3667

 eigenvalue-minimisations  :   578
 total energy-change (2. order) :-0.2169077E+03  (-0.1897764E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10273.85557706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36774073
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000004
  eigenvalues    EBANDS =      -286.31632631
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         3.58238633 eV

  energy without entropy =        3.58238637  energy(sigma->0) =        3.58238635


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




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


     EDDAV:  cpu time    0.2876: real time    0.2922
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2877: real time    0.2923

 eigenvalue-minimisations  :   402
 total energy-change (2. order) :-0.4478915E+02  (-0.4470753E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10273.85557706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36774073
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -331.10548035
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.20676767 eV

  energy without entropy =      -41.20676767  energy(sigma->0) =      -41.20676767


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




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


     EDDAV:  cpu time    0.3096: real time    0.3106
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3097: real time    0.3107

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.1806003E+01  (-0.1799288E+01)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10273.85557706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36774073
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -332.91148322
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.01277055 eV

  energy without entropy =      -43.01277055  energy(sigma->0) =      -43.01277055


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




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


     EDDAV:  cpu time    0.3251: real time    0.3262
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0717: real time    0.0723
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.4014: real time    0.4033

 eigenvalue-minimisations  :   490
 total energy-change (2. order) :-0.3717962E-01  (-0.3714973E-01)
 number of electron      20.0000002 magnetization 
 augmentation part        0.7576856 magnetization 

 Broyden mixing:
  rms(total) = 0.10287E+01    rms(broyden)= 0.10287E+01
  rms(prec ) = 0.10471E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10273.85557706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36774073
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -332.94866285
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.04995017 eV

  energy without entropy =      -43.04995017  energy(sigma->0) =      -43.04995017


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




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


    POTLOK:  cpu time    0.0787: real time    0.0791
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.3505: real time    0.3546
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0685: real time    0.0687
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.5042: real time    0.5092

 eigenvalue-minimisations  :   544
 total energy-change (2. order) : 0.1676654E+01  (-0.3704237E+00)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6840394 magnetization 

 Broyden mixing:
  rms(total) = 0.54968E+00    rms(broyden)= 0.54968E+00
  rms(prec ) = 0.55642E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6163
  1.6163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10297.85678023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.63186705
  PAW double counting   =       989.21609517     -993.12209969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -308.16746260
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.37329594 eV

  energy without entropy =      -41.37329594  energy(sigma->0) =      -41.37329594


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




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


    POTLOK:  cpu time    0.0771: real time    0.0776
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.3035: real time    0.3045
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0685: real time    0.0687
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.4555: real time    0.4572

 eigenvalue-minimisations  :   444
 total energy-change (2. order) : 0.3493283E+00  (-0.8745988E-01)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6717505 magnetization 

 Broyden mixing:
  rms(total) = 0.21760E+00    rms(broyden)= 0.21760E+00
  rms(prec ) = 0.21940E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6971
  1.1378  2.2565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10313.97171109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.49751278
  PAW double counting   =      1420.78203148    -1424.91731340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -292.33957181
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.02396767 eV

  energy without entropy =      -41.02396767  energy(sigma->0) =      -41.02396767


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




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


    POTLOK:  cpu time    0.0773: real time    0.0778
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.3263: real time    0.3305
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0708: real time    0.0710
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.4808: real time    0.4857

 eigenvalue-minimisations  :   476
 total energy-change (2. order) : 0.2693753E-01  (-0.8144944E-02)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6720774 magnetization 

 Broyden mixing:
  rms(total) = 0.61343E-01    rms(broyden)= 0.61343E-01
  rms(prec ) = 0.62546E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6910
  2.4288  1.1325  1.5116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10319.56815552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.78417457
  PAW double counting   =      1680.44505076    -1684.65595876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -286.92722556
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99703014 eV

  energy without entropy =      -40.99703014  energy(sigma->0) =      -40.99703014


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




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


    POTLOK:  cpu time    0.0779: real time    0.0783
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.3351: real time    0.3361
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0684: real time    0.0686
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.4880: real time    0.4895

 eigenvalue-minimisations  :   518
 total energy-change (2. order) : 0.4374538E-02  (-0.1493243E-02)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701603 magnetization 

 Broyden mixing:
  rms(total) = 0.14769E-01    rms(broyden)= 0.14768E-01
  rms(prec ) = 0.16322E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6099
  2.4803  1.8745  1.0424  1.0424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10321.04847671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80497213
  PAW double counting   =      1735.40505326    -1739.61326358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -285.46602508
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99265561 eV

  energy without entropy =      -40.99265561  energy(sigma->0) =      -40.99265561


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




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


    POTLOK:  cpu time    0.0770: real time    0.0775
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.3148: real time    0.3185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0683: real time    0.0685
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.4665: real time    0.4709

 eigenvalue-minimisations  :   468
 total energy-change (2. order) : 0.5011992E-03  (-0.1257092E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6707724 magnetization 

 Broyden mixing:
  rms(total) = 0.61348E-02    rms(broyden)= 0.61347E-02
  rms(prec ) = 0.82150E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6408
  2.2308  2.2308  1.0766  1.0766  1.5893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10321.93530225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.79806289
  PAW double counting   =      1743.39441726    -1747.59727869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -284.57713798
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99215441 eV

  energy without entropy =      -40.99215441  energy(sigma->0) =      -40.99215441


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




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


    POTLOK:  cpu time    0.0770: real time    0.0775
    SETDIJ:  cpu time    0.0015: real time    0.0016
     EDDAV:  cpu time    0.3179: real time    0.3190
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0682: real time    0.0683
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.4692: real time    0.4710

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.9768792E-07  (-0.1572965E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6707054 magnetization 

 Broyden mixing:
  rms(total) = 0.46433E-02    rms(broyden)= 0.46433E-02
  rms(prec ) = 0.57615E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6891
  2.7837  2.6334  1.5598  1.0898  1.0340  1.0340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10323.51320871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80278776
  PAW double counting   =      1740.17773136    -1744.37968939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -283.00485988
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99215450 eV

  energy without entropy =      -40.99215450  energy(sigma->0) =      -40.99215450


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




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


    POTLOK:  cpu time    0.0770: real time    0.0775
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.3095: real time    0.3132
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0684: real time    0.0686
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.4614: real time    0.4658

 eigenvalue-minimisations  :   466
 total energy-change (2. order) :-0.1505399E-03  (-0.4258666E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6702734 magnetization 

 Broyden mixing:
  rms(total) = 0.25396E-02    rms(broyden)= 0.25396E-02
  rms(prec ) = 0.33115E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8603
  3.4285  2.6584  2.0718  1.7539  0.9808  1.0642  1.0642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10324.55542234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80729025
  PAW double counting   =      1741.09498664    -1745.29552642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -281.96871755
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99230504 eV

  energy without entropy =      -40.99230504  energy(sigma->0) =      -40.99230504


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




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


    POTLOK:  cpu time    0.0769: real time    0.0775
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2904: real time    0.2911
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0685: real time    0.0686
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.4422: real time    0.4437

 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.5927177E-03  (-0.2358700E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701721 magnetization 

 Broyden mixing:
  rms(total) = 0.16192E-02    rms(broyden)= 0.16192E-02
  rms(prec ) = 0.19587E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9003
  4.4422  2.5880  2.2151  1.3731  1.3731  0.9616  1.1246  1.1246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10325.58348285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80983621
  PAW double counting   =      1739.50424151    -1743.70379593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -280.94478106
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99289776 eV

  energy without entropy =      -40.99289776  energy(sigma->0) =      -40.99289776


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




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


    POTLOK:  cpu time    0.0772: real time    0.0777
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2898: real time    0.2906
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0684: real time    0.0686
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.4419: real time    0.4435

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.2817508E-03  (-0.8177163E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6700865 magnetization 

 Broyden mixing:
  rms(total) = 0.96273E-03    rms(broyden)= 0.96272E-03
  rms(prec ) = 0.11665E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1048
  5.9637  2.6772  2.5310  2.0713  1.4269  0.9975  1.1063  1.0849  1.0849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10326.13329219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81161658
  PAW double counting   =      1739.07213491    -1743.27233155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -280.39639163
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99317951 eV

  energy without entropy =      -40.99317951  energy(sigma->0) =      -40.99317951


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




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


    POTLOK:  cpu time    0.0773: real time    0.0808
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.3405: real time    0.3416
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0710: real time    0.0712
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.4945: real time    0.4993

 eigenvalue-minimisations  :   502
 total energy-change (2. order) :-0.2550104E-03  (-0.3603522E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701825 magnetization 

 Broyden mixing:
  rms(total) = 0.66628E-03    rms(broyden)= 0.66627E-03
  rms(prec ) = 0.75215E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0616
  6.0827  3.2247  2.5069  1.9920  1.4390  1.1530  1.1530  1.0685  1.0685  0.9282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10326.49772302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81031341
  PAW double counting   =      1739.39444712    -1743.59464846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -280.03090794
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99343452 eV

  energy without entropy =      -40.99343452  energy(sigma->0) =      -40.99343452


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




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


    POTLOK:  cpu time    0.0796: real time    0.0800
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.3213: real time    0.3222
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0685: real time    0.0687
    MIXING:  cpu time    0.0053: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.4765: real time    0.4780

 eigenvalue-minimisations  :   478
 total energy-change (2. order) :-0.8252154E-04  (-0.5013182E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701293 magnetization 

 Broyden mixing:
  rms(total) = 0.30838E-03    rms(broyden)= 0.30837E-03
  rms(prec ) = 0.38519E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2708
  7.2332  3.9590  2.6245  2.6245  1.8795  1.1893  1.1893  1.2793  1.0356  1.0356
  0.9285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10326.61876197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81070011
  PAW double counting   =      1739.49574176    -1743.69592964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.91035167
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99351704 eV

  energy without entropy =      -40.99351704  energy(sigma->0) =      -40.99351704


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




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


    POTLOK:  cpu time    0.0767: real time    0.0797
    SETDIJ:  cpu time    0.0009: real time    0.0010
     EDDAV:  cpu time    0.2848: real time    0.2856
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0684: real time    0.0686
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.4359: real time    0.4398

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.8879826E-04  (-0.7228137E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701253 magnetization 

 Broyden mixing:
  rms(total) = 0.15882E-03    rms(broyden)= 0.15881E-03
  rms(prec ) = 0.18549E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2787
  7.2893  4.6980  2.8642  2.4751  1.9515  1.5755  1.1993  1.1993  1.1309  0.9474
  1.0071  1.0071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10326.77638094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81104342
  PAW double counting   =      1739.43723906    -1743.63719996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.75339179
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99360584 eV

  energy without entropy =      -40.99360584  energy(sigma->0) =      -40.99360584


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




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


    POTLOK:  cpu time    0.0784: real time    0.0789
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2981: real time    0.2989
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0684: real time    0.0686
    MIXING:  cpu time    0.0056: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.4523: real time    0.4538

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.2693863E-04  (-0.1190935E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701140 magnetization 

 Broyden mixing:
  rms(total) = 0.14771E-03    rms(broyden)= 0.14771E-03
  rms(prec ) = 0.16077E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3457
  7.6218  5.3900  2.9907  2.5482  2.5482  1.8875  1.2392  1.2392  1.1243  1.0654
  1.0654  0.9328  0.8411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10326.82021590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81130879
  PAW double counting   =      1739.51058041    -1743.71060404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.70978641
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99363278 eV

  energy without entropy =      -40.99363278  energy(sigma->0) =      -40.99363278


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




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


    POTLOK:  cpu time    0.0789: real time    0.0794
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.2986: real time    0.3027
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0684: real time    0.0686
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    0.4526: real time    0.4574

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.2061141E-04  (-0.1432671E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701249 magnetization 

 Broyden mixing:
  rms(total) = 0.36641E-04    rms(broyden)= 0.36640E-04
  rms(prec ) = 0.47705E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3834
  8.0787  5.5476  3.4342  2.6921  2.3342  2.0250  1.7423  1.2297  1.2297  1.0655
  1.0655  1.0526  0.9830  0.8879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10326.84835457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81125226
  PAW double counting   =      1739.43559968    -1743.63566390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.68157123
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99365339 eV

  energy without entropy =      -40.99365339  energy(sigma->0) =      -40.99365339


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




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


    POTLOK:  cpu time    0.0783: real time    0.0790
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.3061: real time    0.3076
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0683: real time    0.0685
    MIXING:  cpu time    0.0053: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.4597: real time    0.4622

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.8222902E-05  (-0.4041627E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701282 magnetization 

 Broyden mixing:
  rms(total) = 0.63904E-04    rms(broyden)= 0.63904E-04
  rms(prec ) = 0.66859E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4186
  8.3822  6.1037  3.8355  2.8619  2.4707  2.1174  1.8047  1.2838  1.2838  1.0997
  1.0997  0.9208  0.9828  0.9828  1.0492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10326.86266139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81123687
  PAW double counting   =      1739.41254275    -1743.61261006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.66725416
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99366162 eV

  energy without entropy =      -40.99366162  energy(sigma->0) =      -40.99366162


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




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


    POTLOK:  cpu time    0.0783: real time    0.0788
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2638: real time    0.2700
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0684: real time    0.0686
    MIXING:  cpu time    0.0055: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    0.4176: real time    0.4246

 eigenvalue-minimisations  :   330
 total energy-change (2. order) :-0.3289317E-05  (-0.1049180E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701255 magnetization 

 Broyden mixing:
  rms(total) = 0.31363E-04    rms(broyden)= 0.31363E-04
  rms(prec ) = 0.33076E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4904
  8.7048  6.4550  4.4801  2.7853  2.7853  2.6002  1.9098  1.4587  1.2269  1.2269
  1.1471  1.1471  1.0211  1.0211  0.9006  0.9768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10326.86846791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81124502
  PAW double counting   =      1739.43100806    -1743.63106671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.66146773
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99366490 eV

  energy without entropy =      -40.99366490  energy(sigma->0) =      -40.99366490


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




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


    POTLOK:  cpu time    0.0776: real time    0.0782
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2961: real time    0.2969
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0685: real time    0.0686
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.4496: real time    0.4511

 eigenvalue-minimisations  :   418
 total energy-change (2. order) :-0.1917154E-05  (-0.6276218E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701225 magnetization 

 Broyden mixing:
  rms(total) = 0.26271E-04    rms(broyden)= 0.26270E-04
  rms(prec ) = 0.27015E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4780
  8.7071  6.8119  4.5931  3.0890  2.5424  2.5424  2.3082  1.9175  1.2496  1.2496
  1.1038  1.1038  1.0835  0.9820  0.9820  0.8874  0.9724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10326.87286082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81126911
  PAW double counting   =      1739.44069227    -1743.64072994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.65712181
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99366682 eV

  energy without entropy =      -40.99366682  energy(sigma->0) =      -40.99366682


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




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


    POTLOK:  cpu time    0.0777: real time    0.0782
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2447: real time    0.2453
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0667: real time    0.0697
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.3965: real time    0.4006

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.5401896E-06  (-0.7659505E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701238 magnetization 

 Broyden mixing:
  rms(total) = 0.86358E-05    rms(broyden)= 0.86357E-05
  rms(prec ) = 0.91714E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5093
  8.6864  7.2086  4.8846  3.6733  2.7469  2.3362  2.3362  1.8598  1.8598  1.1819
  1.1819  1.1979  1.1979  1.0054  1.0054  0.9567  0.9241  0.9241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10326.87392501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81126248
  PAW double counting   =      1739.43451032    -1743.63455558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.65604395
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99366736 eV

  energy without entropy =      -40.99366736  energy(sigma->0) =      -40.99366736


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




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


    POTLOK:  cpu time    0.0778: real time    0.0783
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2438: real time    0.2448
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0685: real time    0.0686
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.3978: real time    0.3995

 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.2976665E-06  (-0.3043300E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701238 magnetization 

 Broyden mixing:
  rms(total) = 0.36890E-05    rms(broyden)= 0.36888E-05
  rms(prec ) = 0.40004E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4751
  8.9899  7.1581  5.2687  3.7463  2.8110  2.4504  2.4504  1.8840  1.8840  1.2032
  1.2032  1.1361  1.1361  1.0822  0.9715  0.9715  0.9423  0.8686  0.8686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10326.87472617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81126695
  PAW double counting   =      1739.43425017    -1743.63430105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.65524192
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99366766 eV

  energy without entropy =      -40.99366766  energy(sigma->0) =      -40.99366766


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




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


    POTLOK:  cpu time    0.0783: real time    0.0788
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2510: real time    0.2517
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0685: real time    0.0687
    MIXING:  cpu time    0.0058: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.4055: real time    0.4069

 eigenvalue-minimisations  :   342
 total energy-change (2. order) :-0.9291466E-07  (-0.1262187E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701246 magnetization 

 Broyden mixing:
  rms(total) = 0.42100E-05    rms(broyden)= 0.42099E-05
  rms(prec ) = 0.43857E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4950
  9.1879  7.1897  5.6463  3.8840  3.1340  2.6051  2.3611  2.3611  1.9094  1.3225
  1.3225  1.1530  1.1530  1.0410  1.0410  1.0498  0.9986  0.8947  0.8227  0.8227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10326.87490212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81126228
  PAW double counting   =      1739.43295062    -1743.63300233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.65506058
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99366775 eV

  energy without entropy =      -40.99366775  energy(sigma->0) =      -40.99366775


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




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


    POTLOK:  cpu time    0.0785: real time    0.0790
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2325: real time    0.2361
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0686: real time    0.0688
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    0.3873: real time    0.3916

 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.7585732E-07  (-0.4533022E-10)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701242 magnetization 

 Broyden mixing:
  rms(total) = 0.35097E-05    rms(broyden)= 0.35096E-05
  rms(prec ) = 0.36044E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5171
  9.2823  7.4312  5.9414  4.3054  3.3231  2.7022  2.3725  2.1019  2.1019  2.0683
  1.1949  1.1949  1.1780  1.1780  1.0085  1.0085  1.0346  0.9686  0.9086  0.8428
  0.7118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10326.87519842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81126529
  PAW double counting   =      1739.43224787    -1743.63229962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.65476731
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99366783 eV

  energy without entropy =      -40.99366783  energy(sigma->0) =      -40.99366783


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




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


    POTLOK:  cpu time    0.0787: real time    0.0792
    SETDIJ:  cpu time    0.0151: real time    0.0151
     EDDAV:  cpu time    0.2415: real time    0.2423
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0698: real time    0.0699
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.4121: real time    0.4136

 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.3186096E-07  (-0.1023733E-10)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701241 magnetization 

 Broyden mixing:
  rms(total) = 0.79586E-06    rms(broyden)= 0.79583E-06
  rms(prec ) = 0.85492E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5296
  9.2960  7.5578  6.1041  4.5888  3.3180  3.1304  2.3727  2.3727  2.2714  1.9107
  1.5218  1.1907  1.1907  1.1500  1.1219  1.1219  0.9993  0.9993  0.9552  0.8673
  0.8673  0.7439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10326.87522079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81126460
  PAW double counting   =      1739.43355340    -1743.63360236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.65474707
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99366786 eV

  energy without entropy =      -40.99366786  energy(sigma->0) =      -40.99366786


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




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


    POTLOK:  cpu time    0.0791: real time    0.0796
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2437: real time    0.2443
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0684: real time    0.0710
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.3990: real time    0.4028

 eigenvalue-minimisations  :   306
 total energy-change (2. order) :-0.1253193E-07  (-0.9338435E-11)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701239 magnetization 

 Broyden mixing:
  rms(total) = 0.16614E-05    rms(broyden)= 0.16614E-05
  rms(prec ) = 0.16941E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5750
  9.3779  7.7446  6.4431  4.9293  3.8935  3.1783  2.6052  2.4447  2.4447  1.9787
  1.9787  1.2006  1.2006  1.1830  1.1830  0.9772  0.9772  1.0350  1.0350  0.9939
  0.8943  0.7915  0.7337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10326.87518555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81126429
  PAW double counting   =      1739.43388169    -1743.63392975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.65478292
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99366787 eV

  energy without entropy =      -40.99366787  energy(sigma->0) =      -40.99366787


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




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


    POTLOK:  cpu time    0.0798: real time    0.0803
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2488: real time    0.2498
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3303: real time    0.3318

 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.4542471E-08  (-0.2626407E-11)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701239 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.75982123
  Ewald energy   TEWEN  =      9641.78864686
  -Hartree energ DENC   =    -10326.87522058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81126406
  PAW double counting   =      1739.43401706    -1743.63406587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.65474692
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99366788 eV

  energy without entropy =      -40.99366788  energy(sigma->0) =      -40.99366788


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




 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 -61.4174       2 -61.4174       3 -42.5204       4 -42.5204       5 -74.1055
       6 -74.1055
 
 
 
 E-fermi :  -5.7391     XC(G=0):  -1.3997     alpha+bet : -1.1478


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.2489      2.00000
      2     -22.3167      2.00000
      3     -18.9740      2.00000
      4     -15.6211      2.00000
      5     -11.5251      2.00000
      6     -11.1879      2.00000
      7      -7.8609      2.00000
      8      -7.8599      2.00000
      9      -6.8027      2.00000
     10      -6.6172      2.00000
     11      -1.3588      0.00000
     12       0.2305      0.00000
     13       0.5811      0.00000
     14       0.7760      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.8496      2.00000
      2     -23.8362      2.00000
      3     -16.8505      2.00000
      4     -15.2375      2.00000
      5     -12.4598      2.00000
      6     -10.8274      2.00000
      7      -9.6637      2.00000
      8      -8.5449      2.00000
      9      -6.4221      2.00000
     10      -6.0597      2.00000
     11      -0.9580      0.00000
     12       0.3689      0.00000
     13       0.7444      0.00000
     14       1.2964      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6733      2.00000
      2     -25.6733      2.00000
      3     -14.2906      2.00000
      4     -14.2906      2.00000
      5     -12.9976      2.00000
      6     -12.9976      2.00000
      7      -9.8296      2.00000
      8      -9.8296      2.00000
      9      -5.9050      2.00000
     10      -5.9050      2.00000
     11      -0.1279      0.00000
     12      -0.1279      0.00000
     13       1.5116      0.00000
     14       1.5116      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -26.8578      2.00000
      2     -22.0104      2.00000
      3     -18.6857      2.00000
      4     -15.2453      2.00000
      5     -12.9380      2.00000
      6     -11.1863      2.00000
      7      -9.5746      2.00000
      8      -8.6105      2.00000
      9      -6.5581      2.00000
     10      -6.4227      2.00000
     11      -0.9640      0.00000
     12       0.7353      0.00000
     13       1.2883      0.00000
     14       1.7418      0.00000

 k-point     5 :       0.2500    0.1429    0.0000
  band No.  band energies     occupation 
      1     -26.4617      2.00000
      2     -23.4867      2.00000
      3     -16.7044      2.00000
      4     -14.8784      2.00000
      5     -12.5755      2.00000
      6     -12.0048      2.00000
      7     -10.9070      2.00000
      8      -9.1873      2.00000
      9      -6.1849      2.00000
     10      -6.0252      2.00000
     11      -0.6143      0.00000
     12       1.2244      0.00000
     13       1.3000      0.00000
     14       1.7604      0.00000

 k-point     6 :       0.5000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -25.2968      2.00000
      2     -25.2968      2.00000
      3     -14.1601      2.00000
      4     -14.1601      2.00000
      5     -13.0873      2.00000
      6     -13.0873      2.00000
      7     -11.0779      2.00000
      8     -11.0779      2.00000
      9      -5.7841      2.00000
     10      -5.7841      2.00000
     11       0.2305      0.00000
     12       0.2305      0.00000
     13       2.5714      0.00000
     14       2.5714      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -25.7046      2.00000
      2     -21.3096      2.00000
      3     -18.1638      2.00000
      4     -15.3329      2.00000
      5     -14.2689      2.00000
      6     -12.5325      2.00000
      7     -10.7218      2.00000
      8     -10.5354      2.00000
      9      -6.5627      2.00000
     10      -5.8684      2.00000
     11      -0.0365      0.00000
     12       2.1318      0.00000
     13       2.1992      0.00000
     14       2.6851      0.00000

 k-point     8 :       0.2500    0.2857    0.0000
  band No.  band energies     occupation 
      1     -25.3219      2.00000
      2     -22.5368      2.00000
      3     -17.2440      2.00000
      4     -14.3845      2.00000
      5     -14.1418      2.00000
      6     -13.3818      2.00000
      7     -11.4175      2.00000
      8     -10.1130      2.00000
      9      -6.2347      2.00000
     10      -5.8484      2.00000
     11       0.0176      0.00000
     12       1.6031      0.00000
     13       2.2413      0.00000
     14       2.8075      0.00000

 k-point     9 :       0.5000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -24.2078      2.00000
      2     -24.2078      2.00000
      3     -15.8526      2.00000
      4     -15.8526      2.00000
      5     -12.7279      2.00000
      6     -12.7279      2.00000
      7     -11.5352      2.00000
      8     -11.5352      2.00000
      9      -5.8697      2.00000
     10      -5.8697      2.00000
     11       0.7302      0.00000
     12       0.7302      0.00000
     13       2.6951      0.00000
     14       2.6951      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -23.8811      2.00000
      2     -21.8130      2.00000
      3     -17.7713      2.00000
      4     -15.7340      2.00000
      5     -14.9266      2.00000
      6     -12.9308      2.00000
      7     -12.3444      2.00000
      8     -10.9778      2.00000
      9      -6.4337      2.00000
     10      -5.8563      2.00000
     11       1.2431      0.00000
     12       2.3541      0.00000
     13       3.9561      0.00000
     14       3.9934      0.00000

 k-point    11 :       0.2500    0.4286    0.0000
  band No.  band energies     occupation 
      1     -23.5540      2.00000
      2     -21.9467      2.00000
      3     -18.6008      2.00000
      4     -17.0037      2.00000
      5     -13.2738      2.00000
      6     -12.2872      2.00000
      7     -11.5415      2.00000
      8     -11.1371      2.00000
      9      -6.5457      2.00000
     10      -6.0848      2.00000
     11       0.8950      0.00000
     12       2.1223      0.00000
     13       2.7038      0.00000
     14       4.3136      0.00000

 k-point    12 :       0.5000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -22.7025      2.00000
      2     -22.7025      2.00000
      3     -18.4387      2.00000
      4     -18.4387      2.00000
      5     -11.7378      2.00000
      6     -11.7378      2.00000
      7     -11.2236      2.00000
      8     -11.2236      2.00000
      9      -6.4671      2.00000
     10      -6.4671      2.00000
     11       0.6666      0.00000
     12       0.6666      0.00000
     13       2.9230      0.00000
     14       2.9230      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
 10.401  13.836  -0.000  -0.004   0.000   0.000   0.012  -0.000
 13.836  18.405  -0.000  -0.006   0.000   0.000   0.016  -0.000
 -0.000  -0.000  -4.526  -0.000   0.000   8.864   0.000  -0.000
 -0.004  -0.006  -0.000  -4.519   0.000   0.000   8.850  -0.000
  0.000   0.000   0.000   0.000  -4.526  -0.000  -0.000   8.864
  0.000   0.000   8.864   0.000  -0.000 -19.506  -0.000   0.000
  0.012   0.016   0.000   8.850  -0.000  -0.000 -19.480   0.000
 -0.000  -0.000  -0.000  -0.000   8.864   0.000   0.000 -19.506
 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   1.560   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    0.0710: real time    0.0712
    FORLOC:  cpu time    0.0088: real time    0.0088
    FORNL :  cpu time    0.0140: real time    0.0141
    STRESS:  cpu time    0.1509: real time    0.1515
    FORCOR:  cpu time    0.0891: real time    0.0893
    FORHAR:  cpu time    0.0254: real time    0.0256
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.41932

 E6    (eV) :    -0.3039
 E8    (eV) :    -0.1155
 % E8        : 27.54
    FORVDW:  cpu time    0.0245: real time    0.0263

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     4.75982     4.75982     4.75982
  Ewald   10291.26331 10291.23306-10940.70824     0.00000    -0.00000     0.02535
  Hartree 10266.40935 10266.39774-10205.93187    -0.00000     0.00000     0.00591
  E(xc)     -79.30115   -79.30123   -80.31733    -0.00000     0.00000     0.00011
  Local  -20777.33035-20777.30408 20888.77165    -0.00000     0.00000    -0.02946
  n-local   -34.92405   -34.92395   -43.20271     0.18840     0.11746    -0.00066
  augment     1.15310     1.15341     2.45120     0.00000    -0.00000     0.00003
  Kinetic   327.35382   327.35446   373.38163    -2.05277    -1.02475    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42025    -0.42025    -0.04535    -0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.03639    -1.05100    -0.84120     0.00000     0.00000     0.00126
  in kB      -4.43804    -4.50060    -3.60219     0.00000     0.00000     0.00541
  external pressure =       -4.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      374.15
      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 38.000000000     0.000000000  0.000000000  0.026315789

  length of vectors
     4.129367352  2.384390116 38.000000000     0.242167847  0.419394458  0.026315789


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.286E-01 -.145E-08 -.121E+03   0.243E-01 0.334E-07 0.125E+03   0.443E-02 0.789E-17 -.468E+01   -.789E-08 -.625E-14 -.109E-04
   -.286E-01 -.264E-07 -.121E+03   0.244E-01 -.334E-07 0.125E+03   0.443E-02 -.111E-17 -.468E+01   -.789E-08 -.235E-14 -.109E-04
   -.406E-04 -.360E-10 -.162E+03   0.163E-03 0.947E-09 0.167E+03   0.187E-03 0.833E-18 -.508E+01   -.724E-09 -.336E-15 -.312E-06
   -.317E-04 -.107E-07 -.162E+03   0.162E-03 -.947E-09 0.167E+03   0.187E-03 -.553E-18 -.508E+01   -.724E-09 0.350E-17 -.312E-06
   0.239E-01 -.829E-09 0.261E+03   -.245E-01 0.349E-07 -.292E+03   0.279E-03 0.205E-17 0.316E+02   0.879E-07 0.468E-14 -.142E-04
   0.239E-01 -.834E-07 0.261E+03   -.245E-01 -.349E-07 -.292E+03   0.279E-03 0.156E-18 0.316E+02   0.879E-07 0.690E-14 -.142E-04
 -----------------------------------------------------------------------------------------------
   -.959E-02 -.123E-06 -.437E+02   -.110E-14 -.930E-14 -.568E-13   0.979E-02 0.927E-17 0.437E+02   0.159E-06 0.265E-14 -.509E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.56291      0.00000      1.68468         0.000126     -0.000000     -0.764024
      1.49823      1.19220      1.68468         0.000126     -0.000000     -0.764024
      3.56289      0.00000      2.81873         0.000279     -0.000000      0.001970
      1.49821      1.19220      2.81873         0.000279      0.000000      0.001970
      2.18645      0.00000      1.17515        -0.000406      0.000000      0.762054
      0.12176      1.19220      1.17515        -0.000406     -0.000000      0.762054
 -----------------------------------------------------------------------------------
    total drift:                                0.000204     -0.000000      0.000082


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.41298459 eV

  energy  without entropy=      -41.41298459  energy(sigma->0) =      -41.41298459
  enthalpy is  TOTEN    =       -41.41275107 eV   P V=        0.00023353



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


    POTLOK:  cpu time    0.0823: real time    0.0825


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


     LOOP+:  cpu time   12.7930: real time   12.8985
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    58923. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       5779. kBytes
   fftplans  :       7082. kBytes
   grid      :      12812. kBytes
   one-center:          3. kBytes
   wavefun   :       3247. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       13.852
                            User time (sec):       13.362
                          System time (sec):        0.490
                         Elapsed time (sec):       14.011
  
                   Maximum memory used (kb):      103856.
                   Average memory used (kb):           0.
  
                          Minor page faults:        42325
                          Major page faults:            0
                 Voluntary context switches:         1764
