 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  19:03:02
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    2 groups


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


 INCAR:
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
 
 
 POSCAR: findsym-output                          
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.863  0.000  0.042-   3 1.13   5 1.47   6 1.47   6 1.47
   2  0.363  0.500  0.042-   4 1.13   6 1.47   5 1.47   5 1.47
   3  0.863  0.000  0.070-   1 1.13
   4  0.363  0.500  0.070-   2 1.13
   5  0.529  0.000  0.029-   1 1.47   2 1.47   2 1.47
   6  0.029  0.500  0.029-   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  =    16.7757783161
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -2.3843901157,   0.0000000000)
 A2 = (  -4.1293673515,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -40.0000000000)


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  =    16.7757783161
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -40.0000000000)
 
   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  =    16.7757783161
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -40.0000000000)
 
   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     0.000001     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 = 362880
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11537
   dimension x,y,z NGX =    40 NGY =   24 NGZ =  378
   dimension x,y,z NGXF=    80 NGYF=   48 NGZF=  756
   support grid    NGXF=    80 NGYF=   48 NGZF=  756
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.10, 16.73, 15.71 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.21, 33.47, 31.42 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 92.25*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.               =      65.64       442.96
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.606240  1.145627  5.000507  0.367527
  Thomas-Fermi vector in A             =   1.660260
 
 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 :      393.84
      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 40.000000000     0.000000000  0.000000000  0.025000000

  length of vectors
     4.129367352  2.384390116 40.000000000     0.242167847  0.419394458  0.025000000


 
 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  0.04211711
   0.36282268  0.50000000  0.04211711
   0.86281849  0.00000000  0.07046826
   0.36281846  0.50000000  0.07046826
   0.52948679  0.00000000  0.02937864
   0.02948679  0.50000000  0.02937864
 
 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:   20245
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:   20359
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:   20332
 k-point  4 :   0.0000 0.1429 0.0000  plane waves:   20329
 k-point  5 :   0.2500 0.1429 0.0000  plane waves:   20308
 k-point  6 :   0.5000 0.1429 0.0000  plane waves:   20256
 k-point  7 :   0.0000 0.2857 0.0000  plane waves:   20225
 k-point  8 :   0.2500 0.2857 0.0000  plane waves:   20237
 k-point  9 :   0.5000 0.2857 0.0000  plane waves:   20210
 k-point 10 :   0.0000 0.4286 0.0000  plane waves:   20243
 k-point 11 :   0.2500 0.4286 0.0000  plane waves:   20138
 k-point 12 :   0.5000 0.4286 0.0000  plane waves:   19992

 maximum and minimum number of plane-waves per node :      2584     2494

 maximum number of plane-waves:     20359
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    5   IZMAX=   92
   IXMIN=  -10   IYMIN=   -5   IZMIN=  -92


 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    60526. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       6168. kBytes
   fftplans  :       7440. kBytes
   grid      :      13451. kBytes
   one-center:          3. kBytes
   wavefun   :       3464. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 11   NGZ =185
  (NGX  = 80   NGY  = 48   NGZ  =756)
  gives a total of  38665 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          759 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.242
 Maximum number of real-space cells 4x 7x 1
 Maximum number of reciprocal cells 2x 1x13

    FEWALD:  cpu time    0.0015: real time    0.0015


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


    POTLOK:  cpu time    0.0974: real time    0.1042
    SETDIJ:  cpu time    0.0006: real time    0.0008
     EDDAV:  cpu time    0.2862: real time    0.2883
       DOS:  cpu time    0.0005: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.3847: real time    0.3939

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.2306772E+03  (-0.8262834E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52183017
  Ewald energy   TEWEN  =     10253.24514013
  -Hartree energ DENC   =    -10883.90732825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36773305
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00080599
  eigenvalues    EBANDS =       -60.38749524
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       230.67715479 eV

  energy without entropy =      230.67796077  energy(sigma->0) =      230.67755778


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




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


     EDDAV:  cpu time    0.3906: real time    0.3916
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3907: real time    0.3917

 eigenvalue-minimisations  :   578
 total energy-change (2. order) :-0.2273506E+03  (-0.1946905E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52183017
  Ewald energy   TEWEN  =     10253.24514013
  -Hartree energ DENC   =    -10883.90732825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36773305
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.73887108
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         3.32658493 eV

  energy without entropy =        3.32658493  energy(sigma->0) =        3.32658493


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




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


     EDDAV:  cpu time    0.3195: real time    0.3206
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3196: real time    0.3208

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.4451804E+02  (-0.4442668E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52183017
  Ewald energy   TEWEN  =     10253.24514013
  -Hartree energ DENC   =    -10883.90732825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36773305
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -332.25691385
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.19145784 eV

  energy without entropy =      -41.19145784  energy(sigma->0) =      -41.19145784


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




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


     EDDAV:  cpu time    0.3306: real time    0.3316
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3307: real time    0.3317

 eigenvalue-minimisations  :   462
 total energy-change (2. order) :-0.1819791E+01  (-0.1810909E+01)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52183017
  Ewald energy   TEWEN  =     10253.24514013
  -Hartree energ DENC   =    -10883.90732825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36773305
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -334.07670444
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.01124843 eV

  energy without entropy =      -43.01124843  energy(sigma->0) =      -43.01124843


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




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


     EDDAV:  cpu time    0.3597: real time    0.3610
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0753: real time    0.0759
    MIXING:  cpu time    0.0049: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.4400: real time    0.4424

 eigenvalue-minimisations  :   506
 total energy-change (2. order) :-0.3855636E-01  (-0.3851827E-01)
 number of electron      20.0000002 magnetization 
 augmentation part        0.7576228 magnetization 

 Broyden mixing:
  rms(total) = 0.10287E+01    rms(broyden)= 0.10287E+01
  rms(prec ) = 0.10453E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52183017
  Ewald energy   TEWEN  =     10253.24514013
  -Hartree energ DENC   =    -10883.90732825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36773305
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -334.11526080
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.04980479 eV

  energy without entropy =      -43.04980479  energy(sigma->0) =      -43.04980479


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




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


    POTLOK:  cpu time    0.0844: real time    0.0851
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.3657: real time    0.3666
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0723: real time    0.0724
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    0.5290: real time    0.5311

 eigenvalue-minimisations  :   538
 total energy-change (2. order) : 0.1676719E+01  (-0.3697992E+00)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6839371 magnetization 

 Broyden mixing:
  rms(total) = 0.54952E+00    rms(broyden)= 0.54952E+00
  rms(prec ) = 0.55561E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6183
  1.6183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52183017
  Ewald energy   TEWEN  =     10253.24514013
  -Hartree energ DENC   =    -10907.92645745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.63131308
  PAW double counting   =       989.36078181     -993.26682662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -309.31548307
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.37308568 eV

  energy without entropy =      -41.37308568  energy(sigma->0) =      -41.37308568


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




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


    POTLOK:  cpu time    0.0827: real time    0.0834
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.3310: real time    0.3318
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0723: real time    0.0725
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.4923: real time    0.4939

 eigenvalue-minimisations  :   450
 total energy-change (2. order) : 0.3499663E+00  (-0.8828333E-01)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6716599 magnetization 

 Broyden mixing:
  rms(total) = 0.21709E+00    rms(broyden)= 0.21708E+00
  rms(prec ) = 0.21870E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6976
  1.1385  2.2567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52183017
  Ewald energy   TEWEN  =     10253.24514013
  -Hartree energ DENC   =    -10924.11080630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.49901534
  PAW double counting   =      1421.60543315    -1425.74094991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -293.41939822
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.02311936 eV

  energy without entropy =      -41.02311936  energy(sigma->0) =      -41.02311936


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




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


    POTLOK:  cpu time    0.0892: real time    0.0899
    SETDIJ:  cpu time    0.0081: real time    0.0081
     EDDAV:  cpu time    0.3367: real time    0.3375
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0725: real time    0.0727
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.5115: real time    0.5131

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.2675659E-01  (-0.8134911E-02)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6721040 magnetization 

 Broyden mixing:
  rms(total) = 0.61206E-01    rms(broyden)= 0.61206E-01
  rms(prec ) = 0.62293E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6913
  2.4282  1.1349  1.5107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52183017
  Ewald energy   TEWEN  =     10253.24514013
  -Hartree energ DENC   =    -10929.68779888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.78382034
  PAW double counting   =      1680.51730001    -1684.72794409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -288.02532672
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99636276 eV

  energy without entropy =      -40.99636276  energy(sigma->0) =      -40.99636276


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




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


    POTLOK:  cpu time    0.0824: real time    0.0830
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.3646: real time    0.3656
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0722: real time    0.0724
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.5255: real time    0.5273

 eigenvalue-minimisations  :   530
 total energy-change (2. order) : 0.4309274E-02  (-0.1507650E-02)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701280 magnetization 

 Broyden mixing:
  rms(total) = 0.14860E-01    rms(broyden)= 0.14860E-01
  rms(prec ) = 0.16255E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6103
  2.4822  1.8748  1.0421  1.0421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52183017
  Ewald energy   TEWEN  =     10253.24514013
  -Hartree energ DENC   =    -10931.17796113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80472427
  PAW double counting   =      1735.24480598    -1739.45298268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -286.55422650
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99205349 eV

  energy without entropy =      -40.99205349  energy(sigma->0) =      -40.99205349


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




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


    POTLOK:  cpu time    0.0822: real time    0.0830
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.3277: real time    0.3285
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0721: real time    0.0722
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.4884: real time    0.4903

 eigenvalue-minimisations  :   450
 total energy-change (2. order) : 0.4760409E-03  (-0.1279291E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6707544 magnetization 

 Broyden mixing:
  rms(total) = 0.61471E-02    rms(broyden)= 0.61471E-02
  rms(prec ) = 0.80411E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6389
  2.2244  2.2244  1.0767  1.0767  1.5921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52183017
  Ewald energy   TEWEN  =     10253.24514013
  -Hartree energ DENC   =    -10932.06876979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.79773088
  PAW double counting   =      1743.37104241    -1747.57387063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -285.66129690
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99157745 eV

  energy without entropy =      -40.99157745  energy(sigma->0) =      -40.99157745


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




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


    POTLOK:  cpu time    0.0825: real time    0.0831
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.3340: real time    0.3348
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0721: real time    0.0723
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.4952: real time    0.4968

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.3558503E-04  (-0.1508071E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6706920 magnetization 

 Broyden mixing:
  rms(total) = 0.46244E-02    rms(broyden)= 0.46244E-02
  rms(prec ) = 0.56731E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6824
  2.6990  2.6990  1.5643  1.0877  1.0222  1.0222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52183017
  Ewald energy   TEWEN  =     10253.24514013
  -Hartree energ DENC   =    -10933.60969834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80225301
  PAW double counting   =      1740.16990827    -1744.37185215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -284.12581040
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99161303 eV

  energy without entropy =      -40.99161303  energy(sigma->0) =      -40.99161303


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




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


    POTLOK:  cpu time    0.0824: real time    0.0831
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.3244: real time    0.3252
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0720: real time    0.0722
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.4854: real time    0.4871

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.1671943E-03  (-0.4233323E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6702713 magnetization 

 Broyden mixing:
  rms(total) = 0.25684E-02    rms(broyden)= 0.25684E-02
  rms(prec ) = 0.32901E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8505
  3.4280  2.6364  2.0060  1.7750  0.9809  1.0635  1.0635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52183017
  Ewald energy   TEWEN  =     10253.24514013
  -Hartree energ DENC   =    -10934.66419988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80675778
  PAW double counting   =      1741.06586325    -1745.26639106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -283.07739689
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99178023 eV

  energy without entropy =      -40.99178023  energy(sigma->0) =      -40.99178023


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




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


    POTLOK:  cpu time    0.0828: real time    0.0834
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.3098: real time    0.3106
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0720: real time    0.0722
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.4714: real time    0.4730

 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.6115442E-03  (-0.2421595E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701484 magnetization 

 Broyden mixing:
  rms(total) = 0.16035E-02    rms(broyden)= 0.16035E-02
  rms(prec ) = 0.19293E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9027
  4.4671  2.5929  2.2196  1.3681  1.3681  0.9645  1.1208  1.1208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52183017
  Ewald energy   TEWEN  =     10253.24514013
  -Hartree energ DENC   =    -10935.70560076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80943815
  PAW double counting   =      1739.56781342    -1743.76734508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -282.04028408
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99239177 eV

  energy without entropy =      -40.99239177  energy(sigma->0) =      -40.99239177


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




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


    POTLOK:  cpu time    0.0830: real time    0.0839
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.3141: real time    0.3150
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0743: real time    0.0745
    MIXING:  cpu time    0.0108: real time    0.0108
    --------------------------------------------
      LOOP:  cpu time    0.4840: real time    0.4860

 eigenvalue-minimisations  :   414
 total energy-change (2. order) :-0.3085419E-03  (-0.8304434E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6700688 magnetization 

 Broyden mixing:
  rms(total) = 0.97302E-03    rms(broyden)= 0.97301E-03
  rms(prec ) = 0.11562E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1103
  5.9801  2.7012  2.5369  2.0713  1.4482  1.0069  1.0842  1.0819  1.0819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52183017
  Ewald energy   TEWEN  =     10253.24514013
  -Hartree energ DENC   =    -10936.28470531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81118039
  PAW double counting   =      1739.03120985    -1743.23132036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -281.46265147
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99270031 eV

  energy without entropy =      -40.99270031  energy(sigma->0) =      -40.99270031


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




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


    POTLOK:  cpu time    0.0849: real time    0.0854
    SETDIJ:  cpu time    0.0061: real time    0.0061
     EDDAV:  cpu time    0.3570: real time    0.3579
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2466: real time    0.2477
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.7002: real time    0.7027

 eigenvalue-minimisations  :   502
 total energy-change (2. order) :-0.2664752E-03  (-0.3659842E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701632 magnetization 

 Broyden mixing:
  rms(total) = 0.70239E-03    rms(broyden)= 0.70239E-03
  rms(prec ) = 0.77522E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0606
  6.0900  3.2208  2.5088  1.9956  1.4472  1.1440  1.1440  1.0645  1.0645  0.9264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52183017
  Ewald energy   TEWEN  =     10253.24514013
  -Hartree energ DENC   =    -10936.66602852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80997598
  PAW double counting   =      1739.36665672    -1743.56681809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -281.08033946
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99296679 eV

  energy without entropy =      -40.99296679  energy(sigma->0) =      -40.99296679


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




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


    POTLOK:  cpu time    0.0838: real time    0.0844
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.3428: real time    0.3437
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0721: real time    0.0722
    MIXING:  cpu time    0.0057: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.5061: real time    0.5079

 eigenvalue-minimisations  :   478
 total energy-change (2. order) :-0.7933471E-04  (-0.5136568E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701085 magnetization 

 Broyden mixing:
  rms(total) = 0.31231E-03    rms(broyden)= 0.31231E-03
  rms(prec ) = 0.38047E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2632
  7.2238  3.8805  2.6307  2.6307  1.8710  1.1866  1.1866  1.2866  1.0350  1.0350
  0.9294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52183017
  Ewald energy   TEWEN  =     10253.24514013
  -Hartree energ DENC   =    -10936.78070624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81035021
  PAW double counting   =      1739.46676359    -1743.66689609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -280.96614417
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99304612 eV

  energy without entropy =      -40.99304612  energy(sigma->0) =      -40.99304612


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




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


    POTLOK:  cpu time    0.0830: real time    0.0836
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.3052: real time    0.3062
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0720: real time    0.0722
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    0.4672: real time    0.4690

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.8714470E-04  (-0.6813899E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701059 magnetization 

 Broyden mixing:
  rms(total) = 0.15715E-03    rms(broyden)= 0.15714E-03
  rms(prec ) = 0.18142E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2747
  7.2718  4.7011  2.8487  2.4657  1.9570  1.5657  1.1950  1.1950  1.1331  0.9487
  1.0072  1.0072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52183017
  Ewald energy   TEWEN  =     10253.24514013
  -Hartree energ DENC   =    -10936.94083333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81068451
  PAW double counting   =      1739.41178792    -1743.61167960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -280.80667934
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99313327 eV

  energy without entropy =      -40.99313327  energy(sigma->0) =      -40.99313327


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




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


    POTLOK:  cpu time    0.0833: real time    0.0839
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.3547: real time    0.3556
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0720: real time    0.0722
    MIXING:  cpu time    0.0053: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.5172: real time    0.5189

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.2503532E-04  (-0.1117946E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6700913 magnetization 

 Broyden mixing:
  rms(total) = 0.16351E-03    rms(broyden)= 0.16351E-03
  rms(prec ) = 0.17469E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3328
  7.6039  5.3030  2.9145  2.5479  2.5479  1.8871  1.2452  1.2452  1.0736  1.0736
  1.1012  0.9384  0.8445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52183017
  Ewald energy   TEWEN  =     10253.24514013
  -Hartree energ DENC   =    -10936.98658064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81098507
  PAW double counting   =      1739.48992975    -1743.68989398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -280.76118508
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99315830 eV

  energy without entropy =      -40.99315830  energy(sigma->0) =      -40.99315830


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




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


    POTLOK:  cpu time    0.0842: real time    0.0849
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.3395: real time    0.3406
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0722: real time    0.0723
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.5029: real time    0.5048

 eigenvalue-minimisations  :   466
 total energy-change (2. order) :-0.1963948E-04  (-0.1421754E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701038 magnetization 

 Broyden mixing:
  rms(total) = 0.35215E-04    rms(broyden)= 0.35215E-04
  rms(prec ) = 0.45818E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3669
  7.9916  5.4894  3.4054  2.6691  2.2763  2.0485  1.7399  1.2329  1.2329  1.0742
  1.0742  1.0118  1.0118  0.8785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52183017
  Ewald energy   TEWEN  =     10253.24514013
  -Hartree energ DENC   =    -10937.01618456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81092634
  PAW double counting   =      1739.40896808    -1743.60897210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -280.73150229
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99317794 eV

  energy without entropy =      -40.99317794  energy(sigma->0) =      -40.99317794


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




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


    POTLOK:  cpu time    0.0843: real time    0.0848
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.3360: real time    0.3368
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0720: real time    0.0722
    MIXING:  cpu time    0.0055: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.4997: real time    0.5013

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.7678605E-05  (-0.4140298E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701078 magnetization 

 Broyden mixing:
  rms(total) = 0.69597E-04    rms(broyden)= 0.69597E-04
  rms(prec ) = 0.72385E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3987
  8.2749  6.0258  3.7757  2.8390  2.4751  2.0768  1.7605  1.3060  1.3060  1.1059
  1.1059  1.0386  0.9893  0.9893  0.9120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52183017
  Ewald energy   TEWEN  =     10253.24514013
  -Hartree energ DENC   =    -10937.03172703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81091816
  PAW double counting   =      1739.38718276    -1743.58718859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -280.71595750
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99318562 eV

  energy without entropy =      -40.99318562  energy(sigma->0) =      -40.99318562


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




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


    POTLOK:  cpu time    0.0843: real time    0.0849
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2754: real time    0.2762
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0719: real time    0.0723
    MIXING:  cpu time    0.0056: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.4390: real time    0.4409

 eigenvalue-minimisations  :   356
 total energy-change (2. order) :-0.3196669E-05  (-0.1100669E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701045 magnetization 

 Broyden mixing:
  rms(total) = 0.32473E-04    rms(broyden)= 0.32473E-04
  rms(prec ) = 0.34118E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4669
  8.5043  6.4352  4.3935  2.7700  2.6994  2.6356  1.9083  1.4603  1.2272  1.2272
  1.1461  1.1461  1.0177  1.0177  0.8947  0.9874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52183017
  Ewald energy   TEWEN  =     10253.24514013
  -Hartree energ DENC   =    -10937.03868950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81093080
  PAW double counting   =      1739.40531640    -1743.60531476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -280.70901834
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99318882 eV

  energy without entropy =      -40.99318882  energy(sigma->0) =      -40.99318882


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




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


    POTLOK:  cpu time    0.0844: real time    0.0850
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2985: real time    0.2992
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0720: real time    0.0722
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.4625: real time    0.4641

 eigenvalue-minimisations  :   386
 total energy-change (2. order) :-0.1967119E-05  (-0.6595239E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701015 magnetization 

 Broyden mixing:
  rms(total) = 0.23241E-04    rms(broyden)= 0.23240E-04
  rms(prec ) = 0.23935E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4774
  8.6178  6.7623  4.6190  3.1061  2.5747  2.5747  2.2372  1.9393  1.2768  1.2768
  1.1303  1.1303  0.9830  0.9830  1.0217  0.9925  0.8893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52183017
  Ewald energy   TEWEN  =     10253.24514013
  -Hartree energ DENC   =    -10937.04426883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81095802
  PAW double counting   =      1739.41499654    -1743.61497410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -280.70348900
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99319079 eV

  energy without entropy =      -40.99319079  energy(sigma->0) =      -40.99319079


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




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


    POTLOK:  cpu time    0.0842: real time    0.0848
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2628: real time    0.2635
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0720: real time    0.0722
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.4267: real time    0.4282

 eigenvalue-minimisations  :   330
 total energy-change (2. order) :-0.6033411E-06  (-0.7556320E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701025 magnetization 

 Broyden mixing:
  rms(total) = 0.98650E-05    rms(broyden)= 0.98648E-05
  rms(prec ) = 0.10338E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4763
  8.4960  7.1960  4.7575  3.5822  2.6881  2.4015  2.4015  1.7302  1.7302  1.1734
  1.1734  1.2312  1.2312  1.0148  1.0148  0.9675  0.8920  0.8920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52183017
  Ewald energy   TEWEN  =     10253.24514013
  -Hartree energ DENC   =    -10937.04566455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81095040
  PAW double counting   =      1739.40991461    -1743.60989772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -280.70208070
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99319139 eV

  energy without entropy =      -40.99319139  energy(sigma->0) =      -40.99319139


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




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


    POTLOK:  cpu time    0.0838: real time    0.0844
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2538: real time    0.2546
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0757: real time    0.0759
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    0.4232: real time    0.4247

 eigenvalue-minimisations  :   324
 total energy-change (2. order) :-0.2330685E-06  (-0.2068590E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701028 magnetization 

 Broyden mixing:
  rms(total) = 0.37236E-05    rms(broyden)= 0.37236E-05
  rms(prec ) = 0.40963E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4968
  8.8431  7.2578  5.3265  3.8253  2.8119  2.4337  2.4337  1.9983  1.9983  1.2226
  1.2226  1.1750  1.1750  1.0004  1.0004  1.0171  0.9287  0.8838  0.8838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52183017
  Ewald energy   TEWEN  =     10253.24514013
  -Hartree energ DENC   =    -10937.04665143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81095582
  PAW double counting   =      1739.40918167    -1743.60917038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -280.70109387
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99319162 eV

  energy without entropy =      -40.99319162  energy(sigma->0) =      -40.99319162


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




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


    POTLOK:  cpu time    0.0854: real time    0.0860
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.2634: real time    0.2641
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0783: real time    0.0785
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.4340: real time    0.4355

 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.1340186E-06  (-0.1244711E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701034 magnetization 

 Broyden mixing:
  rms(total) = 0.31182E-05    rms(broyden)= 0.31182E-05
  rms(prec ) = 0.32797E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5163
  9.0218  7.4053  5.6514  4.0543  3.1465  2.5547  2.3440  2.3440  1.8766  1.3936
  1.3936  1.1786  1.1786  1.0639  1.0639  1.0175  1.0175  0.8985  0.8607  0.8607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52183017
  Ewald energy   TEWEN  =     10253.24514013
  -Hartree energ DENC   =    -10937.04717028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81095284
  PAW double counting   =      1739.40831066    -1743.60830143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -280.70057014
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99319176 eV

  energy without entropy =      -40.99319176  energy(sigma->0) =      -40.99319176


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




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


    POTLOK:  cpu time    0.0839: real time    0.0845
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2412: real time    0.2421
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0735: real time    0.0737
    MIXING:  cpu time    0.0121: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time    0.4125: real time    0.4142

 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.7257358E-07  (-0.4721366E-10)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701032 magnetization 

 Broyden mixing:
  rms(total) = 0.34291E-05    rms(broyden)= 0.34291E-05
  rms(prec ) = 0.35113E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5524
  9.1403  7.6044  5.9815  4.3920  3.4252  2.7207  2.4053  2.4053  2.0620  2.0620
  1.2253  1.2253  1.1872  1.1872  1.0343  1.0343  0.9889  0.9300  0.9300  0.8898
  0.7700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52183017
  Ewald energy   TEWEN  =     10253.24514013
  -Hartree energ DENC   =    -10937.04747902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81095419
  PAW double counting   =      1739.40779691    -1743.60778760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -280.70026289
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99319183 eV

  energy without entropy =      -40.99319183  energy(sigma->0) =      -40.99319183


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




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


    POTLOK:  cpu time    0.0847: real time    0.0852
    SETDIJ:  cpu time    0.0051: real time    0.0051
     EDDAV:  cpu time    0.2527: real time    0.2534
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0730: real time    0.0732
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    0.4231: real time    0.4246

 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.3560331E-07  (-0.1847088E-10)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701030 magnetization 

 Broyden mixing:
  rms(total) = 0.81389E-06    rms(broyden)= 0.81386E-06
  rms(prec ) = 0.86058E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5236
  9.2450  7.6233  6.1084  4.5083  3.3714  2.8830  2.3279  2.3279  2.2093  1.9195
  1.6741  1.2081  1.2081  1.1561  1.1561  1.0669  0.9863  0.9863  0.9474  0.9051
  0.9051  0.7956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52183017
  Ewald energy   TEWEN  =     10253.24514013
  -Hartree energ DENC   =    -10937.04753770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81095371
  PAW double counting   =      1739.40891257    -1743.60890036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -280.70020666
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99319186 eV

  energy without entropy =      -40.99319186  energy(sigma->0) =      -40.99319186


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




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


    POTLOK:  cpu time    0.0849: real time    0.0855
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2701: real time    0.2708
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3567: real time    0.3580

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.8207962E-08  (-0.4187444E-11)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701030 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.52183017
  Ewald energy   TEWEN  =     10253.24514013
  -Hartree energ DENC   =    -10937.04754052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81095415
  PAW double counting   =      1739.40873260    -1743.60872058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -280.70020411
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99319187 eV

  energy without entropy =      -40.99319187  energy(sigma->0) =      -40.99319187


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




 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 -61.4698       2 -61.4698       3 -42.5734       4 -42.5734       5 -74.1577
       6 -74.1577
 
 
 
 E-fermi :  -5.7059     XC(G=0):  -1.3342     alpha+bet : -1.0904


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.3011      2.00000
      2     -22.3689      2.00000
      3     -19.0263      2.00000
      4     -15.6737      2.00000
      5     -11.5777      2.00000
      6     -11.2402      2.00000
      7      -7.9131      2.00000
      8      -7.9121      2.00000
      9      -6.8551      2.00000
     10      -6.6691      2.00000
     11      -1.4188      0.00000
     12       0.1437      0.00000
     13       0.5287      0.00000
     14       0.6689      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.9019      2.00000
      2     -23.8884      2.00000
      3     -16.9028      2.00000
      4     -15.2901      2.00000
      5     -12.5124      2.00000
      6     -10.8796      2.00000
      7      -9.7159      2.00000
      8      -8.5971      2.00000
      9      -6.4745      2.00000
     10      -6.1116      2.00000
     11      -1.0173      0.00000
     12       0.3157      0.00000
     13       0.6594      0.00000
     14       1.1909      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7256      2.00000
      2     -25.7256      2.00000
      3     -14.3432      2.00000
      4     -14.3432      2.00000
      5     -13.0498      2.00000
      6     -13.0498      2.00000
      7      -9.8819      2.00000
      8      -9.8819      2.00000
      9      -5.9572      2.00000
     10      -5.9572      2.00000
     11      -0.1843      0.00000
     12      -0.1843      0.00000
     13       1.4558      0.00000
     14       1.4558      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -26.9101      2.00000
      2     -22.0627      2.00000
      3     -18.7380      2.00000
      4     -15.2978      2.00000
      5     -12.9903      2.00000
      6     -11.2389      2.00000
      7      -9.6268      2.00000
      8      -8.6627      2.00000
      9      -6.6100      2.00000
     10      -6.4751      2.00000
     11      -1.0233      0.00000
     12       0.6501      0.00000
     13       1.1823      0.00000
     14       1.6228      0.00000

 k-point     5 :       0.2500    0.1429    0.0000
  band No.  band energies     occupation 
      1     -26.5140      2.00000
      2     -23.5389      2.00000
      3     -16.7566      2.00000
      4     -14.9310      2.00000
      5     -12.6278      2.00000
      6     -12.0573      2.00000
      7     -10.9592      2.00000
      8      -9.2395      2.00000
      9      -6.2372      2.00000
     10      -6.0772      2.00000
     11      -0.6728      0.00000
     12       1.1426      0.00000
     13       1.2458      0.00000
     14       1.6643      0.00000

 k-point     6 :       0.5000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -25.3490      2.00000
      2     -25.3490      2.00000
      3     -14.2127      2.00000
      4     -14.2127      2.00000
      5     -13.1395      2.00000
      6     -13.1395      2.00000
      7     -11.1302      2.00000
      8     -11.1302      2.00000
      9      -5.8362      2.00000
     10      -5.8362      2.00000
     11       0.1741      0.00000
     12       0.1741      0.00000
     13       2.5032      0.00000
     14       2.5032      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -25.7569      2.00000
      2     -21.3618      2.00000
      3     -18.2161      2.00000
      4     -15.3851      2.00000
      5     -14.3216      2.00000
      6     -12.5847      2.00000
      7     -10.7744      2.00000
      8     -10.5876      2.00000
      9      -6.6145      2.00000
     10      -5.9205      2.00000
     11      -0.0936      0.00000
     12       2.0575      0.00000
     13       2.1466      0.00000
     14       2.5975      0.00000

 k-point     8 :       0.2500    0.2857    0.0000
  band No.  band energies     occupation 
      1     -25.3741      2.00000
      2     -22.5891      2.00000
      3     -17.2963      2.00000
      4     -14.4370      2.00000
      5     -14.1941      2.00000
      6     -13.4341      2.00000
      7     -11.4701      2.00000
      8     -10.1652      2.00000
      9      -6.2866      2.00000
     10      -5.9005      2.00000
     11      -0.0379      0.00000
     12       1.5479      0.00000
     13       2.1875      0.00000
     14       2.7272      0.00000

 k-point     9 :       0.5000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -24.2601      2.00000
      2     -24.2601      2.00000
      3     -15.9049      2.00000
      4     -15.9049      2.00000
      5     -12.7805      2.00000
      6     -12.7805      2.00000
      7     -11.5874      2.00000
      8     -11.5874      2.00000
      9      -5.9217      2.00000
     10      -5.9217      2.00000
     11       0.6756      0.00000
     12       0.6756      0.00000
     13       2.6406      0.00000
     14       2.6406      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -23.9334      2.00000
      2     -21.8652      2.00000
      3     -17.8236      2.00000
      4     -15.7863      2.00000
      5     -14.9789      2.00000
      6     -12.9831      2.00000
      7     -12.3969      2.00000
      8     -11.0305      2.00000
      9      -6.4856      2.00000
     10      -5.9083      2.00000
     11       1.1881      0.00000
     12       2.3013      0.00000
     13       3.9023      0.00000
     14       3.9396      0.00000

 k-point    11 :       0.2500    0.4286    0.0000
  band No.  band energies     occupation 
      1     -23.6063      2.00000
      2     -21.9990      2.00000
      3     -18.6531      2.00000
      4     -17.0560      2.00000
      5     -13.3260      2.00000
      6     -12.3398      2.00000
      7     -11.5937      2.00000
      8     -11.1897      2.00000
      9      -6.5976      2.00000
     10      -6.1367      2.00000
     11       0.8415      0.00000
     12       2.0695      0.00000
     13       2.6495      0.00000
     14       4.2594      0.00000

 k-point    12 :       0.5000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -22.7548      2.00000
      2     -22.7548      2.00000
      3     -18.4910      2.00000
      4     -18.4910      2.00000
      5     -11.7904      2.00000
      6     -11.7904      2.00000
      7     -11.2758      2.00000
      8     -11.2758      2.00000
      9      -6.5191      2.00000
     10      -6.5191      2.00000
     11       0.6140      0.00000
     12       0.6140      0.00000
     13       2.8689      0.00000
     14       2.8689      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
 10.404  13.840  -0.000  -0.004   0.000   0.000   0.012  -0.000
 13.840  18.411  -0.000  -0.006   0.000   0.000   0.016  -0.000
 -0.000  -0.000  -4.529  -0.000   0.000   8.869   0.000  -0.000
 -0.004  -0.006  -0.000  -4.522   0.000   0.000   8.856  -0.000
  0.000   0.000   0.000   0.000  -4.529  -0.000  -0.000   8.869
  0.000   0.000   8.869   0.000  -0.000 -19.517  -0.000   0.000
  0.012   0.016   0.000   8.856  -0.000  -0.000 -19.490   0.000
 -0.000  -0.000  -0.000  -0.000   8.869   0.000   0.000 -19.517
 total augmentation occupancy for first ion, spin component:           1
  7.274  -3.216   0.000  -0.078  -0.000   0.000  -0.034  -0.000
 -3.216   1.523   0.000   0.124   0.000   0.000   0.027   0.000
  0.000   0.000   1.505   0.000   0.000   0.137   0.000   0.000
 -0.078   0.124   0.000   1.560   0.000   0.000   0.125   0.000
 -0.000   0.000   0.000   0.000   1.505   0.000   0.000   0.137
  0.000   0.000   0.137   0.000   0.000   0.015   0.000   0.000
 -0.034   0.027   0.000   0.125   0.000   0.000   0.011   0.000
 -0.000   0.000   0.000   0.000   0.137   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0723: real time    0.0725
    FORLOC:  cpu time    0.0093: real time    0.0094
    FORNL :  cpu time    0.0145: real time    0.0148
    STRESS:  cpu time    0.1585: real time    0.1592
    FORCOR:  cpu time    0.0944: real time    0.0949
    FORHAR:  cpu time    0.0273: real time    0.0274
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0001: real time    0.0003

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

         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)   -0.41931

 E6    (eV) :    -0.3038
 E8    (eV) :    -0.1155
 % E8        : 27.54
    FORVDW:  cpu time    0.0240: real time    0.0260

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     4.52183     4.52183     4.52183
  Ewald   10902.71971 10902.68947-11552.16444    -0.00000    -0.00000     0.02535
  Hartree 10876.58256 10876.57095-10816.10593    -0.00000     0.00000     0.00591
  E(xc)     -79.30082   -79.30090   -80.31704    -0.00000     0.00000     0.00011
  Local  -21998.72279-21998.69667 22110.64130    -0.00000     0.00000    -0.02944
  n-local   -34.92331   -34.92313   -43.20144     0.18841     0.11751    -0.00069
  augment     1.15308     1.15341     2.45119     0.00000     0.00000     0.00003
  Kinetic   327.35258   327.35324   373.37992    -2.05278    -1.02485    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42025    -0.42024    -0.04534    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.03740    -1.05205    -0.83993     0.00000     0.00000     0.00126
  in kB      -4.22021    -4.27982    -3.41692     0.00000     0.00000     0.00513
  external pressure =       -3.97 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      393.84
      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 40.000000000     0.000000000  0.000000000  0.025000000

  length of vectors
     4.129367352  2.384390116 40.000000000     0.242167847  0.419394458  0.025000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.286E-01 -.145E-08 -.121E+03   0.243E-01 0.334E-07 0.125E+03   0.442E-02 -.189E-16 -.468E+01   -.913E-07 -.187E-14 0.800E-05
   -.286E-01 -.264E-07 -.121E+03   0.244E-01 -.334E-07 0.125E+03   0.442E-02 -.179E-16 -.468E+01   -.913E-07 0.625E-14 0.800E-05
   -.413E-04 -.360E-10 -.162E+03   0.163E-03 0.947E-09 0.168E+03   0.188E-03 0.447E-18 -.508E+01   -.244E-08 -.147E-16 0.407E-05
   -.325E-04 -.107E-07 -.162E+03   0.162E-03 -.947E-09 0.168E+03   0.188E-03 -.442E-18 -.508E+01   -.244E-08 0.479E-15 0.407E-05
   0.239E-01 -.829E-09 0.262E+03   -.245E-01 0.349E-07 -.292E+03   0.261E-03 0.398E-17 0.316E+02   -.120E-06 -.756E-15 0.656E-05
   0.239E-01 -.834E-07 0.262E+03   -.245E-01 -.349E-07 -.292E+03   0.261E-03 -.656E-17 0.316E+02   -.120E-06 0.457E-14 0.656E-05
 -----------------------------------------------------------------------------------------------
   -.956E-02 -.123E-06 -.437E+02   -.330E-14 -.371E-15 0.000E+00   0.974E-02 -.394E-16 0.437E+02   -.428E-06 0.866E-14 0.373E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.56291      0.00000      1.68468         0.000136      0.000000     -0.766042
      1.49823      1.19220      1.68468         0.000136     -0.000000     -0.766042
      3.56289      0.00000      2.81873         0.000283     -0.000000      0.002756
      1.49821      1.19220      2.81873         0.000283      0.000000      0.002756
      2.18645      0.00000      1.17515        -0.000419      0.000000      0.763286
      0.12176      1.19220      1.17515        -0.000419     -0.000000      0.763286
 -----------------------------------------------------------------------------------
    total drift:                                0.000182     -0.000000      0.000057


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.41250518 eV

  energy  without entropy=      -41.41250518  energy(sigma->0) =      -41.41250518
  enthalpy is  TOTEN    =       -41.41225937 eV   P V=        0.00024582



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


    POTLOK:  cpu time    0.0879: real time    0.0881


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


     LOOP+:  cpu time   13.4203: real time   13.4859
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    60526. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       6168. kBytes
   fftplans  :       7440. kBytes
   grid      :      13451. kBytes
   one-center:          3. kBytes
   wavefun   :       3464. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       14.499
                            User time (sec):       13.978
                          System time (sec):        0.522
                         Elapsed time (sec):       14.605
  
                   Maximum memory used (kb):      110088.
                   Average memory used (kb):           0.
  
                          Minor page faults:        44772
                          Major page faults:            0
                 Voluntary context switches:         1657
