 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  19:02:39
 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  0.047-   3 1.13   5 1.47   6 1.47   6 1.47
   2  0.363  0.500  0.047-   4 1.13   6 1.47   5 1.47   5 1.47
   3  0.863  0.000  0.078-   1 1.13
   4  0.363  0.500  0.078-   2 1.13
   5  0.529  0.000  0.033-   1 1.47   2 1.47   2 1.47
   6  0.029  0.500  0.033-   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  =    15.0982004845
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -2.3843901157,   0.0000000000)
 A2 = (  -4.1293673515,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -36.0000000000)


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  =    15.0982004845
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -36.0000000000)
 
   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  =    15.0982004845
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -36.0000000000)
 
   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 = 322560
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11397
   dimension x,y,z NGX =    40 NGY =   24 NGZ =  336
   dimension x,y,z NGXF=    80 NGYF=   48 NGZF=  672
   support grid    NGXF=    80 NGYF=   48 NGZF=  672
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.10, 16.73, 15.52 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.21, 33.47, 31.03 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

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

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.   9.52  5.50 83.02*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.               =      59.08       398.67
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.627909  1.186577  5.364374  0.394270
  Thomas-Fermi vector in A             =   1.689672
 
 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 :      354.46
      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 36.000000000     0.000000000  0.000000000  0.027777778

  length of vectors
     4.129367352  2.384390116 36.000000000     0.242167847  0.419394458  0.027777778


 
 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  0.04679679
   0.36282268  0.50000000  0.04679679
   0.86281849  0.00000000  0.07829807
   0.36281846  0.50000000  0.07829807
   0.52948679  0.00000000  0.03264293
   0.02948679  0.50000000  0.03264293
 
 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:   18219
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:   18309
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:   18292
 k-point  4 :   0.0000 0.1429 0.0000  plane waves:   18267
 k-point  5 :   0.2500 0.1429 0.0000  plane waves:   18284
 k-point  6 :   0.5000 0.1429 0.0000  plane waves:   18260
 k-point  7 :   0.0000 0.2857 0.0000  plane waves:   18197
 k-point  8 :   0.2500 0.2857 0.0000  plane waves:   18221
 k-point  9 :   0.5000 0.2857 0.0000  plane waves:   18206
 k-point 10 :   0.0000 0.4286 0.0000  plane waves:   18223
 k-point 11 :   0.2500 0.4286 0.0000  plane waves:   18118
 k-point 12 :   0.5000 0.4286 0.0000  plane waves:   18008

 maximum and minimum number of plane-waves per node :      2345     2224

 maximum number of plane-waves:     18309
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    5   IZMAX=   83
   IXMIN=  -10   IYMIN=   -5   IZMIN=  -83


 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    57038. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       5419. kBytes
   fftplans  :       6612. kBytes
   grid      :      11959. kBytes
   one-center:          3. kBytes
   wavefun   :       3045. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 11   NGZ =167
  (NGX  = 80   NGY  = 48   NGZ  =672)
  gives a total of  34903 points

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


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


 Maximum index for augmentation-charges          744 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.250
 Maximum number of real-space cells 4x 7x 1
 Maximum number of reciprocal cells 2x 1x12

    FEWALD:  cpu time    0.0016: real time    0.0016


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


    POTLOK:  cpu time    0.0871: real time    0.0942
    SETDIJ:  cpu time    0.0006: real time    0.0007
     EDDAV:  cpu time    0.2512: real time    0.2543
       DOS:  cpu time    0.0004: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.3393: real time    0.3497

 eigenvalue-minimisations  :   352
 total energy-change (2. order) : 0.2153479E+03  (-0.8271071E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.02425575
  Ewald energy   TEWEN  =      9030.46028598
  -Hartree energ DENC   =     -9664.08755655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36773755
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00064201
  eigenvalues    EBANDS =       -73.25422782
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       215.34793381 eV

  energy without entropy =      215.34857581  energy(sigma->0) =      215.34825481


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




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


     EDDAV:  cpu time    0.3683: real time    0.3695
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3684: real time    0.3697

 eigenvalue-minimisations  :   626
 total energy-change (2. order) :-0.2177167E+03  (-0.1890200E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.02425575
  Ewald energy   TEWEN  =      9030.46028598
  -Hartree energ DENC   =     -9664.08755655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36773755
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -290.97161189
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.36880826 eV

  energy without entropy =       -2.36880826  energy(sigma->0) =       -2.36880826


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




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


     EDDAV:  cpu time    0.2577: real time    0.2586
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2578: real time    0.2587

 eigenvalue-minimisations  :   390
 total energy-change (2. order) :-0.3933534E+02  (-0.3805169E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.02425575
  Ewald energy   TEWEN  =      9030.46028598
  -Hartree energ DENC   =     -9664.08755655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36773755
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -330.30695674
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.70415311 eV

  energy without entropy =      -41.70415311  energy(sigma->0) =      -41.70415311


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




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


     EDDAV:  cpu time    0.3098: real time    0.3111
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3100: real time    0.3112

 eigenvalue-minimisations  :   474
 total energy-change (2. order) :-0.1320738E+01  (-0.1312939E+01)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.02425575
  Ewald energy   TEWEN  =      9030.46028598
  -Hartree energ DENC   =     -9664.08755655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36773755
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -331.62769489
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.02489127 eV

  energy without entropy =      -43.02489127  energy(sigma->0) =      -43.02489127


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




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


     EDDAV:  cpu time    0.3009: real time    0.3034
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0661: real time    0.0666
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.3715: real time    0.3749

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.2517119E-01  (-0.2514722E-01)
 number of electron      20.0000003 magnetization 
 augmentation part        0.7578060 magnetization 

 Broyden mixing:
  rms(total) = 0.10287E+01    rms(broyden)= 0.10287E+01
  rms(prec ) = 0.10491E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.02425575
  Ewald energy   TEWEN  =      9030.46028598
  -Hartree energ DENC   =     -9664.08755655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36773755
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -331.65286608
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.05006245 eV

  energy without entropy =      -43.05006245  energy(sigma->0) =      -43.05006245


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




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


    POTLOK:  cpu time    0.0724: real time    0.0728
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.3131: real time    0.3151
       DOS:  cpu time    0.0001: real time    0.0002
    CHARGE:  cpu time    0.0628: real time    0.0630
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.4547: real time    0.4576

 eigenvalue-minimisations  :   520
 total energy-change (2. order) : 0.1675533E+01  (-0.3689770E+00)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6840356 magnetization 

 Broyden mixing:
  rms(total) = 0.54942E+00    rms(broyden)= 0.54942E+00
  rms(prec ) = 0.55694E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6164
  1.6164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.02425575
  Ewald energy   TEWEN  =      9030.46028598
  -Hartree energ DENC   =     -9688.03863636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.63166569
  PAW double counting   =       989.25467354     -993.16085079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -306.92253981
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.37452973 eV

  energy without entropy =      -41.37452973  energy(sigma->0) =      -41.37452973


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




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


    POTLOK:  cpu time    0.0713: real time    0.0718
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2843: real time    0.2863
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0649: real time    0.0651
    MIXING:  cpu time    0.0040: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.4262: real time    0.4290

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.3498820E+00  (-0.8734148E-01)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6717930 magnetization 

 Broyden mixing:
  rms(total) = 0.21799E+00    rms(broyden)= 0.21799E+00
  rms(prec ) = 0.21999E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6967
  1.1366  2.2569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.02425575
  Ewald energy   TEWEN  =      9030.46028598
  -Hartree energ DENC   =     -9704.12086235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.49714650
  PAW double counting   =      1420.37535887    -1424.51070482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -291.12674398
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.02464777 eV

  energy without entropy =      -41.02464777  energy(sigma->0) =      -41.02464777


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




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


    POTLOK:  cpu time    0.0714: real time    0.0719
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2891: real time    0.2912
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0629: real time    0.0631
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.4291: real time    0.4319

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.2706316E-01  (-0.8184732E-02)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6721308 magnetization 

 Broyden mixing:
  rms(total) = 0.61542E-01    rms(broyden)= 0.61542E-01
  rms(prec ) = 0.62895E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6890
  2.4239  1.1344  1.5089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.02425575
  Ewald energy   TEWEN  =      9030.46028598
  -Hartree energ DENC   =     -9709.70293099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.78446117
  PAW double counting   =      1680.30694000    -1684.51796158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -285.72925121
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99758461 eV

  energy without entropy =      -40.99758461  energy(sigma->0) =      -40.99758461


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




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


    POTLOK:  cpu time    0.0798: real time    0.0803
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.3102: real time    0.3123
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0633: real time    0.0635
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.4606: real time    0.4635

 eigenvalue-minimisations  :   518
 total energy-change (2. order) : 0.4459927E-02  (-0.1524927E-02)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6701531 magnetization 

 Broyden mixing:
  rms(total) = 0.15119E-01    rms(broyden)= 0.15118E-01
  rms(prec ) = 0.16835E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6083
  2.4837  1.8712  1.0391  1.0391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.02425575
  Ewald energy   TEWEN  =      9030.46028598
  -Hartree energ DENC   =     -9711.16979383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80526177
  PAW double counting   =      1734.94370652    -1739.15199809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -284.28145905
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99312468 eV

  energy without entropy =      -40.99312468  energy(sigma->0) =      -40.99312468


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




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


    POTLOK:  cpu time    0.0828: real time    0.0833
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.2834: real time    0.2854
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0629: real time    0.0631
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.4339: real time    0.4366

 eigenvalue-minimisations  :   468
 total energy-change (2. order) : 0.5299703E-03  (-0.1315184E-03)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6708066 magnetization 

 Broyden mixing:
  rms(total) = 0.62045E-02    rms(broyden)= 0.62044E-02
  rms(prec ) = 0.85127E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6345
  2.2178  2.2178  1.0759  1.0759  1.5849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.02425575
  Ewald energy   TEWEN  =      9030.46028598
  -Hartree energ DENC   =     -9712.05325757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.79855504
  PAW double counting   =      1743.55154685    -1747.75452728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -283.39606974
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99259471 eV

  energy without entropy =      -40.99259471  energy(sigma->0) =      -40.99259471


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




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


    POTLOK:  cpu time    0.0710: real time    0.0715
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2944: real time    0.2953
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0629: real time    0.0631
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.4342: real time    0.4357

 eigenvalue-minimisations  :   466
 total energy-change (2. order) : 0.2321563E-05  (-0.1628050E-03)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6707380 magnetization 

 Broyden mixing:
  rms(total) = 0.47574E-02    rms(broyden)= 0.47574E-02
  rms(prec ) = 0.59964E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6819
  2.7551  2.6465  1.5662  1.0856  1.0191  1.0191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.02425575
  Ewald energy   TEWEN  =      9030.46028598
  -Hartree energ DENC   =     -9713.62647877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80323056
  PAW double counting   =      1740.19650733    -1744.39859373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -281.82841577
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99259239 eV

  energy without entropy =      -40.99259239  energy(sigma->0) =      -40.99259239


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




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


    POTLOK:  cpu time    0.0711: real time    0.0715
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2886: real time    0.2897
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0628: real time    0.0630
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.4283: real time    0.4301

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.1465637E-03  (-0.4314361E-04)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6703154 magnetization 

 Broyden mixing:
  rms(total) = 0.26469E-02    rms(broyden)= 0.26469E-02
  rms(prec ) = 0.34883E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8508
  3.3734  2.6746  2.0282  1.7757  0.9798  1.0621  1.0621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.02425575
  Ewald energy   TEWEN  =      9030.46028598
  -Hartree energ DENC   =     -9714.67551491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80777976
  PAW double counting   =      1741.19117567    -1745.39180026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -280.78553721
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99273896 eV

  energy without entropy =      -40.99273896  energy(sigma->0) =      -40.99273896


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




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


    POTLOK:  cpu time    0.0715: real time    0.0719
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2629: real time    0.2635
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0630: real time    0.0632
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.4032: real time    0.4045

 eigenvalue-minimisations  :   414
 total energy-change (2. order) :-0.6138236E-03  (-0.2499563E-04)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6701837 magnetization 

 Broyden mixing:
  rms(total) = 0.17183E-02    rms(broyden)= 0.17183E-02
  rms(prec ) = 0.20903E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9044
  4.4996  2.5833  2.2072  1.3650  1.3650  0.9656  1.1246  1.1246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.02425575
  Ewald energy   TEWEN  =      9030.46028598
  -Hartree energ DENC   =     -9715.69421936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81031215
  PAW double counting   =      1739.54707966    -1743.74667482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.77100840
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99335278 eV

  energy without entropy =      -40.99335278  energy(sigma->0) =      -40.99335278


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




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


    POTLOK:  cpu time    0.0721: real time    0.0732
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.2757: real time    0.2764
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0630: real time    0.0631
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.4158: real time    0.4177

 eigenvalue-minimisations  :   438
 total energy-change (2. order) :-0.3073582E-03  (-0.8920850E-05)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6701071 magnetization 

 Broyden mixing:
  rms(total) = 0.99751E-03    rms(broyden)= 0.99751E-03
  rms(prec ) = 0.12198E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1110
  5.9654  2.7704  2.5165  2.0557  1.3978  1.0054  1.1132  1.0874  1.0874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.02425575
  Ewald energy   TEWEN  =      9030.46028598
  -Hartree energ DENC   =     -9716.26186313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81209145
  PAW double counting   =      1739.06701081    -1743.26725850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.20479876
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99366014 eV

  energy without entropy =      -40.99366014  energy(sigma->0) =      -40.99366014


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




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


    POTLOK:  cpu time    0.0725: real time    0.0729
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.3068: real time    0.3076
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0629: real time    0.0631
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.4482: real time    0.4497

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.2766906E-03  (-0.3835976E-05)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6702106 magnetization 

 Broyden mixing:
  rms(total) = 0.71953E-03    rms(broyden)= 0.71953E-03
  rms(prec ) = 0.80945E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0656
  6.1153  3.2263  2.5083  1.9964  1.4628  1.1479  1.1479  1.0597  1.0597  0.9318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.02425575
  Ewald energy   TEWEN  =      9030.46028598
  -Hartree energ DENC   =     -9716.61473848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81058878
  PAW double counting   =      1739.42368013    -1743.62395070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -278.85067456
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99393683 eV

  energy without entropy =      -40.99393683  energy(sigma->0) =      -40.99393683


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




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


    POTLOK:  cpu time    0.0723: real time    0.0728
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.3173: real time    0.3181
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0713: real time    0.0715
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.4690: real time    0.4705

 eigenvalue-minimisations  :   478
 total energy-change (2. order) :-0.8508459E-04  (-0.5672837E-06)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6701497 magnetization 

 Broyden mixing:
  rms(total) = 0.32592E-03    rms(broyden)= 0.32592E-03
  rms(prec ) = 0.40810E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2789
  7.3204  3.9688  2.6243  2.6243  1.8800  1.1844  1.1844  1.2842  1.0337  1.0337
  0.9295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.02425575
  Ewald energy   TEWEN  =      9030.46028598
  -Hartree energ DENC   =     -9716.73410483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81108066
  PAW double counting   =      1739.52180236    -1743.72206038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -278.73189773
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99402191 eV

  energy without entropy =      -40.99402191  energy(sigma->0) =      -40.99402191


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




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


    POTLOK:  cpu time    0.0749: real time    0.0753
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.2629: real time    0.2638
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0629: real time    0.0630
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.4060: real time    0.4074

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.9673124E-04  (-0.7860192E-06)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6701448 magnetization 

 Broyden mixing:
  rms(total) = 0.17911E-03    rms(broyden)= 0.17911E-03
  rms(prec ) = 0.20604E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2866
  7.3825  4.7050  2.8530  2.4885  1.9569  1.5909  1.1949  1.1949  1.1068  0.9529
  1.0062  1.0062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.02425575
  Ewald energy   TEWEN  =      9030.46028598
  -Hartree energ DENC   =     -9716.88411272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81141777
  PAW double counting   =      1739.48655981    -1743.68657448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -278.58256702
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99411864 eV

  energy without entropy =      -40.99411864  energy(sigma->0) =      -40.99411864


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




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


    POTLOK:  cpu time    0.0721: real time    0.0726
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2760: real time    0.2770
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0629: real time    0.0631
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.4178: real time    0.4195

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.3055163E-04  (-0.1414253E-06)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6701345 magnetization 

 Broyden mixing:
  rms(total) = 0.16752E-03    rms(broyden)= 0.16752E-03
  rms(prec ) = 0.18064E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3560
  7.7479  5.4077  2.9881  2.5483  2.5483  1.8889  1.2293  1.2293  1.1398  1.0633
  1.0633  0.9354  0.8385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.02425575
  Ewald energy   TEWEN  =      9030.46028598
  -Hartree energ DENC   =     -9716.92473903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81165619
  PAW double counting   =      1739.53972623    -1743.73979739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -278.54215319
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99414920 eV

  energy without entropy =      -40.99414920  energy(sigma->0) =      -40.99414920


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




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


    POTLOK:  cpu time    0.0721: real time    0.0725
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2853: real time    0.2860
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0628: real time    0.0630
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.4269: real time    0.4283

 eigenvalue-minimisations  :   446
 total energy-change (2. order) :-0.2148621E-04  (-0.1481865E-06)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6701465 magnetization 

 Broyden mixing:
  rms(total) = 0.39436E-04    rms(broyden)= 0.39435E-04
  rms(prec ) = 0.50589E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3996
  8.2216  5.5498  3.4444  2.6821  2.3245  2.0613  1.7927  1.2259  1.2259  1.0667
  1.0667  1.0635  0.9824  0.8873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.02425575
  Ewald energy   TEWEN  =      9030.46028598
  -Hartree energ DENC   =     -9716.95027992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81159707
  PAW double counting   =      1739.46291433    -1743.66303785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -278.51652230
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99417068 eV

  energy without entropy =      -40.99417068  energy(sigma->0) =      -40.99417068


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




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


    POTLOK:  cpu time    0.0715: real time    0.0719
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2733: real time    0.2740
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0628: real time    0.0630
    MIXING:  cpu time    0.0050: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.4145: real time    0.4158

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.8722406E-05  (-0.4404815E-07)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6701492 magnetization 

 Broyden mixing:
  rms(total) = 0.62269E-04    rms(broyden)= 0.62269E-04
  rms(prec ) = 0.65331E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4213
  8.5388  6.0378  3.8700  2.8162  2.4785  2.1118  1.7930  1.2797  1.2797  1.0968
  1.0968  1.0434  0.9746  0.9746  0.9274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.02425575
  Ewald energy   TEWEN  =      9030.46028598
  -Hartree energ DENC   =     -9716.96320585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81158534
  PAW double counting   =      1739.44487309    -1743.64499912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -278.50359085
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99417940 eV

  energy without entropy =      -40.99417940  energy(sigma->0) =      -40.99417940


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




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


    POTLOK:  cpu time    0.0713: real time    0.0718
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2255: real time    0.2261
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0639: real time    0.0641
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.3673: real time    0.3686

 eigenvalue-minimisations  :   330
 total energy-change (2. order) :-0.2968407E-05  (-0.9120381E-08)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6701476 magnetization 

 Broyden mixing:
  rms(total) = 0.39089E-04    rms(broyden)= 0.39089E-04
  rms(prec ) = 0.40835E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4859
  8.7928  6.4613  4.4101  2.9501  2.5809  2.5809  1.9098  1.3648  1.2028  1.2028
  1.1935  1.1935  1.0289  1.0289  0.8970  0.9762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.02425575
  Ewald energy   TEWEN  =      9030.46028598
  -Hartree energ DENC   =     -9716.96775053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81158835
  PAW double counting   =      1739.45985299    -1743.65997085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -278.49906033
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99418237 eV

  energy without entropy =      -40.99418237  energy(sigma->0) =      -40.99418237


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




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


    POTLOK:  cpu time    0.0715: real time    0.0720
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2752: real time    0.2761
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0628: real time    0.0629
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    0.4163: real time    0.4178

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.1935243E-05  (-0.7269423E-08)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6701436 magnetization 

 Broyden mixing:
  rms(total) = 0.25512E-04    rms(broyden)= 0.25511E-04
  rms(prec ) = 0.26348E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5256
  8.9192  6.7467  4.7882  3.1340  2.8262  2.4495  2.4495  1.9361  1.2350  1.2350
  1.0947  1.0947  1.0348  1.0348  1.0734  0.9880  0.8953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.02425575
  Ewald energy   TEWEN  =      9030.46028598
  -Hartree energ DENC   =     -9716.97141383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81161333
  PAW double counting   =      1739.46895110    -1743.66904798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -278.49544493
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99418431 eV

  energy without entropy =      -40.99418431  energy(sigma->0) =      -40.99418431


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




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


    POTLOK:  cpu time    0.0719: real time    0.0724
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2401: real time    0.2407
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0628: real time    0.0629
    MIXING:  cpu time    0.0053: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.3816: real time    0.3829

 eigenvalue-minimisations  :   342
 total energy-change (2. order) :-0.6447847E-06  (-0.1175855E-08)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6701455 magnetization 

 Broyden mixing:
  rms(total) = 0.69862E-05    rms(broyden)= 0.69860E-05
  rms(prec ) = 0.75210E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4883
  8.8460  7.0492  4.9057  3.5599  2.7962  2.4445  2.4445  1.8729  1.3405  1.3405
  1.1620  1.1620  1.1544  1.0239  1.0239  0.9753  0.8767  0.8111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.02425575
  Ewald energy   TEWEN  =      9030.46028598
  -Hartree energ DENC   =     -9716.97255065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81160430
  PAW double counting   =      1739.46387375    -1743.66397605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -278.49429429
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99418495 eV

  energy without entropy =      -40.99418495  energy(sigma->0) =      -40.99418495


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




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


    POTLOK:  cpu time    0.0720: real time    0.0725
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2315: real time    0.2322
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0627: real time    0.0629
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.3733: real time    0.3746

 eigenvalue-minimisations  :   342
 total energy-change (2. order) :-0.1763990E-06  (-0.1931669E-09)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6701450 magnetization 

 Broyden mixing:
  rms(total) = 0.33578E-05    rms(broyden)= 0.33573E-05
  rms(prec ) = 0.37497E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4679
  9.0229  7.0338  5.2316  3.7113  2.8137  2.2559  2.2559  2.1432  2.1015  1.1915
  1.1915  1.1212  1.1212  1.1324  0.9915  0.9915  0.9765  0.8879  0.7153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.02425575
  Ewald energy   TEWEN  =      9030.46028598
  -Hartree energ DENC   =     -9716.97315074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81161216
  PAW double counting   =      1739.46386258    -1743.66396963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -278.49369750
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99418513 eV

  energy without entropy =      -40.99418513  energy(sigma->0) =      -40.99418513


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




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


    POTLOK:  cpu time    0.0723: real time    0.0727
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2253: real time    0.2259
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0629: real time    0.0630
    MIXING:  cpu time    0.0055: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    0.3676: real time    0.3688

 eigenvalue-minimisations  :   330
 total energy-change (2. order) :-0.1058636E-06  (-0.8232830E-10)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6701457 magnetization 

 Broyden mixing:
  rms(total) = 0.20006E-05    rms(broyden)= 0.20003E-05
  rms(prec ) = 0.22652E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4692
  9.2029  7.0798  5.5702  3.8513  3.0389  2.6977  2.3239  2.2026  1.8924  1.3033
  1.3033  1.1491  1.1491  1.0414  1.0414  1.0750  0.9904  0.8989  0.8989  0.6725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.02425575
  Ewald energy   TEWEN  =      9030.46028598
  -Hartree energ DENC   =     -9716.97335796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81161068
  PAW double counting   =      1739.46398546    -1743.66409328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -278.49348813
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99418523 eV

  energy without entropy =      -40.99418523  energy(sigma->0) =      -40.99418523


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




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


    POTLOK:  cpu time    0.0722: real time    0.0726
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2156: real time    0.2168
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0627: real time    0.0629
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.3582: real time    0.3600

 eigenvalue-minimisations  :   312
 total energy-change (2. order) :-0.5886955E-07  (-0.4554465E-10)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6701454 magnetization 

 Broyden mixing:
  rms(total) = 0.46330E-05    rms(broyden)= 0.46329E-05
  rms(prec ) = 0.47382E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5152
  9.2413  7.3670  5.9856  4.2890  3.3910  2.5562  2.4076  2.4076  2.0096  2.0096
  1.1892  1.1892  1.1904  1.1904  1.0027  1.0027  1.0109  0.9198  0.9176  0.9176
  0.6237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.02425575
  Ewald energy   TEWEN  =      9030.46028598
  -Hartree energ DENC   =     -9716.97358401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81161062
  PAW double counting   =      1739.46204011    -1743.66214898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -278.49326103
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99418529 eV

  energy without entropy =      -40.99418529  energy(sigma->0) =      -40.99418529


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




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


    POTLOK:  cpu time    0.0751: real time    0.0756
    SETDIJ:  cpu time    0.0004: real time    0.0005
     EDDAV:  cpu time    0.2195: real time    0.2203
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0627: real time    0.0630
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.3636: real time    0.3651

 eigenvalue-minimisations  :   312
 total energy-change (2. order) :-0.3336072E-07  (-0.1530287E-10)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6701453 magnetization 

 Broyden mixing:
  rms(total) = 0.12366E-05    rms(broyden)= 0.12365E-05
  rms(prec ) = 0.12842E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4581
  9.2877  7.3662  6.0722  4.3620  3.3162  2.8194  2.3686  2.3686  1.9407  1.9407
  1.1963  1.1963  1.2391  1.2098  1.0736  1.0736  0.9707  0.9707  0.9625  0.8519
  0.8519  0.6385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.02425575
  Ewald energy   TEWEN  =      9030.46028598
  -Hartree energ DENC   =     -9716.97367355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81161142
  PAW double counting   =      1739.46427407    -1743.66437984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -278.49317542
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99418533 eV

  energy without entropy =      -40.99418533  energy(sigma->0) =      -40.99418533


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




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


    POTLOK:  cpu time    0.0728: real time    0.0732
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2320: real time    0.2325
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3062: real time    0.3073

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.3931291E-08  (-0.4409489E-11)
 number of electron      20.0000003 magnetization 
 augmentation part        0.6701453 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.02425575
  Ewald energy   TEWEN  =      9030.46028598
  -Hartree energ DENC   =     -9716.97364710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81161161
  PAW double counting   =      1739.46404115    -1743.66414688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -278.49320211
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99418533 eV

  energy without entropy =      -40.99418533  energy(sigma->0) =      -40.99418533


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




 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 -61.3590       2 -61.3590       3 -42.4616       4 -42.4616       5 -74.0475
       6 -74.0475
 
 
 
 E-fermi :  -5.6795     XC(G=0):  -1.4789     alpha+bet : -1.2115


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.1908      2.00000
      2     -22.2586      2.00000
      3     -18.9159      2.00000
      4     -15.5627      2.00000
      5     -11.4666      2.00000
      6     -11.1299      2.00000
      7      -7.8028      2.00000
      8      -7.8019      2.00000
      9      -6.7444      2.00000
     10      -6.5595      2.00000
     11      -1.2921      0.00000
     12       0.3225      0.00000
     13       0.6395      0.00000
     14       0.8829      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.7916      2.00000
      2     -23.7782      2.00000
      3     -16.7924      2.00000
      4     -15.1791      2.00000
      5     -12.4014      2.00000
      6     -10.7694      2.00000
      7      -9.6057      2.00000
      8      -8.4869      2.00000
      9      -6.3639      2.00000
     10      -6.0019      2.00000
     11      -0.8920      0.00000
     12       0.4280      0.00000
     13       0.8348      0.00000
     14       1.4020      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6153      2.00000
      2     -25.6153      2.00000
      3     -14.2321      2.00000
      4     -14.2321      2.00000
      5     -12.9396      2.00000
      6     -12.9396      2.00000
      7      -9.7716      2.00000
      8      -9.7716      2.00000
      9      -5.8470      2.00000
     10      -5.8470      2.00000
     11      -0.0652      0.00000
     12      -0.0652      0.00000
     13       1.5735      0.00000
     14       1.5735      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -26.7998      2.00000
      2     -21.9524      2.00000
      3     -18.6277      2.00000
      4     -15.1869      2.00000
      5     -12.8799      2.00000
      6     -11.1278      2.00000
      7      -9.5166      2.00000
      8      -8.5524      2.00000
      9      -6.5005      2.00000
     10      -6.3645      2.00000
     11      -0.8981      0.00000
     12       0.8258      0.00000
     13       1.3943      0.00000
     14       1.8697      0.00000

 k-point     5 :       0.2500    0.1429    0.0000
  band No.  band energies     occupation 
      1     -26.4037      2.00000
      2     -23.4286      2.00000
      3     -16.6463      2.00000
      4     -14.8200      2.00000
      5     -12.5173      2.00000
      6     -11.9465      2.00000
      7     -10.8490      2.00000
      8      -9.1293      2.00000
      9      -6.1268      2.00000
     10      -5.9675      2.00000
     11      -0.5492      0.00000
     12       1.3113      0.00000
     13       1.3602      0.00000
     14       1.8565      0.00000

 k-point     6 :       0.5000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -25.2387      2.00000
      2     -25.2387      2.00000
      3     -14.1017      2.00000
      4     -14.1017      2.00000
      5     -13.0293      2.00000
      6     -13.0293      2.00000
      7     -11.0199      2.00000
      8     -11.0199      2.00000
      9      -5.7262      2.00000
     10      -5.7262      2.00000
     11       0.2933      0.00000
     12       0.2933      0.00000
     13       2.6453      0.00000
     14       2.6453      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -25.6466      2.00000
      2     -21.2515      2.00000
      3     -18.1057      2.00000
      4     -15.2749      2.00000
      5     -14.2105      2.00000
      6     -12.4746      2.00000
      7     -10.6632      2.00000
      8     -10.4773      2.00000
      9      -6.5051      2.00000
     10      -5.8104      2.00000
     11       0.0270      0.00000
     12       2.2114      0.00000
     13       2.2577      0.00000
     14       2.7757      0.00000

 k-point     8 :       0.2500    0.2857    0.0000
  band No.  band energies     occupation 
      1     -25.2638      2.00000
      2     -22.4788      2.00000
      3     -17.1859      2.00000
      4     -14.3262      2.00000
      5     -14.0838      2.00000
      6     -13.3237      2.00000
      7     -11.3590      2.00000
      8     -10.0550      2.00000
      9      -6.1770      2.00000
     10      -5.7905      2.00000
     11       0.0794      0.00000
     12       1.6644      0.00000
     13       2.3010      0.00000
     14       2.8932      0.00000

 k-point     9 :       0.5000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -24.1498      2.00000
      2     -24.1498      2.00000
      3     -15.7945      2.00000
      4     -15.7945      2.00000
      5     -12.6695      2.00000
      6     -12.6695      2.00000
      7     -11.4772      2.00000
      8     -11.4772      2.00000
      9      -5.8119      2.00000
     10      -5.8119      2.00000
     11       0.7908      0.00000
     12       0.7908      0.00000
     13       2.7557      0.00000
     14       2.7557      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -23.8231      2.00000
      2     -21.7549      2.00000
      3     -17.7132      2.00000
      4     -15.6759      2.00000
      5     -14.8686      2.00000
      6     -12.8727      2.00000
      7     -12.2861      2.00000
      8     -10.9193      2.00000
      9      -6.3761      2.00000
     10      -5.7986      2.00000
     11       1.3043      0.00000
     12       2.4128      0.00000
     13       4.0158      0.00000
     14       4.0533      0.00000

 k-point    11 :       0.2500    0.4286    0.0000
  band No.  band energies     occupation 
      1     -23.4960      2.00000
      2     -21.8887      2.00000
      3     -18.5428      2.00000
      4     -16.9456      2.00000
      5     -13.2157      2.00000
      6     -12.2288      2.00000
      7     -11.4834      2.00000
      8     -11.0786      2.00000
      9      -6.4880      2.00000
     10      -6.0271      2.00000
     11       0.9545      0.00000
     12       2.1811      0.00000
     13       2.7642      0.00000
     14       4.3739      0.00000

 k-point    12 :       0.5000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -22.6445      2.00000
      2     -22.6445      2.00000
      3     -18.3807      2.00000
      4     -18.3807      2.00000
      5     -11.6793      2.00000
      6     -11.6793      2.00000
      7     -11.1655      2.00000
      8     -11.1655      2.00000
      9      -6.4095      2.00000
     10      -6.4095      2.00000
     11       0.7250      0.00000
     12       0.7250      0.00000
     13       2.9831      0.00000
     14       2.9831      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
 10.397  13.831  -0.000  -0.004   0.000   0.000   0.012  -0.000
 13.831  18.398  -0.000  -0.006   0.000   0.000   0.016  -0.000
 -0.000  -0.000  -4.523  -0.000   0.000   8.858   0.000  -0.000
 -0.004  -0.006  -0.000  -4.516   0.000   0.000   8.844  -0.000
  0.000   0.000   0.000   0.000  -4.523  -0.000  -0.000   8.858
  0.000   0.000   8.858   0.000  -0.000 -19.494  -0.000   0.000
  0.012   0.016   0.000   8.844  -0.000  -0.000 -19.468   0.000
 -0.000  -0.000  -0.000  -0.000   8.858   0.000   0.000 -19.494
 total augmentation occupancy for first ion, spin component:           1
  7.274  -3.216   0.000  -0.078  -0.000   0.000  -0.034  -0.000
 -3.216   1.523   0.000   0.124   0.000   0.000   0.027   0.000
  0.000   0.000   1.505   0.000   0.000   0.137   0.000   0.000
 -0.078   0.124   0.000   1.561   0.000   0.000   0.125   0.000
 -0.000   0.000   0.000   0.000   1.505   0.000   0.000   0.137
  0.000   0.000   0.137   0.000   0.000   0.015   0.000   0.000
 -0.034   0.027   0.000   0.125   0.000   0.000   0.011   0.000
 -0.000   0.000   0.000   0.000   0.137   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0634: real time    0.0635
    FORLOC:  cpu time    0.0082: real time    0.0083
    FORNL :  cpu time    0.0135: real time    0.0137
    STRESS:  cpu time    0.1452: real time    0.1457
    FORCOR:  cpu time    0.0914: real time    0.0916
    FORHAR:  cpu time    0.0238: real time    0.0239
    MIXING:  cpu time    0.0067: real time    0.0067
    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    0.0249: real time    0.0268

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     5.02426     5.02426     5.02426
  Ewald    9679.93501  9679.90477-10329.37983     0.00000     0.00000     0.02535
  Hartree  9656.50689  9656.49527 -9596.02846    -0.00000     0.00000     0.00591
  E(xc)     -79.30152   -79.30159   -80.31766    -0.00000     0.00000     0.00011
  Local  -19556.36307-19556.33687 19667.27387    -0.00000     0.00000    -0.02943
  n-local   -34.92502   -34.92483   -43.20417     0.18840     0.11746    -0.00070
  augment     1.15319     1.15352     2.45138     0.00000    -0.00000    -0.00002
  Kinetic   327.35529   327.35593   373.38371    -2.05273    -1.02462    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42025    -0.42025    -0.04537    -0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.03522    -1.04980    -0.84228     0.00000     0.00000     0.00121
  in kB      -4.67930    -4.74521    -3.80717     0.00000     0.00000     0.00545
  external pressure =       -4.41 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      354.46
      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 36.000000000     0.000000000  0.000000000  0.027777778

  length of vectors
     4.129367352  2.384390116 36.000000000     0.242167847  0.419394458  0.027777778


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.286E-01 -.145E-08 -.120E+03   0.243E-01 0.334E-07 0.124E+03   0.441E-02 0.125E-16 -.468E+01   -.568E-07 -.944E-15 0.423E-05
   -.286E-01 -.264E-07 -.120E+03   0.244E-01 -.334E-07 0.124E+03   0.441E-02 0.108E-16 -.468E+01   -.568E-07 0.105E-14 0.423E-05
   -.411E-04 -.360E-10 -.161E+03   0.163E-03 0.947E-09 0.166E+03   0.188E-03 0.685E-18 -.508E+01   -.164E-08 0.189E-15 0.168E-05
   -.323E-04 -.107E-07 -.161E+03   0.162E-03 -.947E-09 0.166E+03   0.188E-03 0.435E-18 -.508E+01   -.164E-08 0.267E-15 0.168E-05
   0.238E-01 -.829E-09 0.260E+03   -.245E-01 0.349E-07 -.291E+03   0.263E-03 0.572E-17 0.316E+02   -.262E-06 0.478E-14 -.660E-06
   0.238E-01 -.834E-07 0.260E+03   -.245E-01 -.349E-07 -.291E+03   0.263E-03 -.649E-17 0.316E+02   -.262E-06 0.745E-14 -.660E-06
 -----------------------------------------------------------------------------------------------
   -.955E-02 -.123E-06 -.436E+02   -.616E-14 -.871E-15 0.568E-13   0.972E-02 0.237E-16 0.436E+02   -.641E-06 0.128E-13 0.105E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.56291      0.00000      1.68468         0.000142      0.000000     -0.761746
      1.49823      1.19220      1.68468         0.000142     -0.000000     -0.761746
      3.56289      0.00000      2.81873         0.000285     -0.000000      0.001035
      1.49821      1.19220      2.81873         0.000285      0.000000      0.001035
      2.18645      0.00000      1.17515        -0.000427      0.000000      0.760711
      0.12176      1.19220      1.17515        -0.000427     -0.000000      0.760711
 -----------------------------------------------------------------------------------
    total drift:                                0.000171     -0.000000      0.000039


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.41350645 eV

  energy  without entropy=      -41.41350645  energy(sigma->0) =      -41.41350645
  enthalpy is  TOTEN    =       -41.41328522 eV   P V=        0.00022123



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


    POTLOK:  cpu time    0.0765: real time    0.0767


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


     LOOP+:  cpu time   11.5100: real time   11.5772
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    57038. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       5419. kBytes
   fftplans  :       6612. kBytes
   grid      :      11959. kBytes
   one-center:          3. kBytes
   wavefun   :       3045. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       12.515
                            User time (sec):       12.028
                          System time (sec):        0.487
                         Elapsed time (sec):       12.662
  
                   Maximum memory used (kb):      102688.
                   Average memory used (kb):           0.
  
                          Minor page faults:        40330
                          Major page faults:            0
                 Voluntary context switches:         1526
