 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  19:02:19
 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  0.053-   3 1.13   5 1.47   6 1.47   6 1.47
   2  0.363  0.500  0.053-   4 1.13   6 1.47   5 1.47   5 1.47
   3  0.863  0.000  0.088-   1 1.13
   4  0.363  0.500  0.088-   2 1.13
   5  0.529  0.000  0.037-   1 1.47   2 1.47   2 1.47
   6  0.029  0.500  0.037-   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  =    13.4206226529
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -2.3843901157,   0.0000000000)
 A2 = (  -4.1293673515,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -32.0000000000)


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  =    13.4206226529
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -32.0000000000)
 
   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  =    13.4206226529
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -32.0000000000)
 
   2 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1h.


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

 
 

Automatic generation of k-mesh.
 generate k-points for:    4    7    1
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     12 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.142857  0.000000      2.000000
  0.250000  0.142857  0.000000      4.000000
  0.500000  0.142857  0.000000      2.000000
  0.000000  0.285714  0.000000      2.000000
  0.250000  0.285714  0.000000      4.000000
  0.500000  0.285714  0.000000      2.000000
  0.000000  0.428571  0.000000      2.000000
  0.250000  0.428571  0.000000      4.000000
  0.500000  0.428571  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.060542  0.000000  0.000000      2.000000
  0.121084  0.000000  0.000000      1.000000
  0.000000  0.059913  0.000000      2.000000
  0.060542  0.059913  0.000000      4.000000
  0.121084  0.059913  0.000000      2.000000
  0.000000  0.119827  0.000000      2.000000
  0.060542  0.119827  0.000000      4.000000
  0.121084  0.119827  0.000000      2.000000
  0.000000  0.179740  0.000000      2.000000
  0.060542  0.179740  0.000000      4.000000
  0.121084  0.179740  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     12   k-points in BZ     NKDIM =     12   number of bands    NBANDS=     14
   number of dos      NEDOS =    301   number of ions     NIONS =      6
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 288000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11447
   dimension x,y,z NGX =    40 NGY =   24 NGZ =  300
   dimension x,y,z NGXF=    80 NGYF=   48 NGZF=  600
   support grid    NGXF=    80 NGYF=   48 NGZF=  600
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.10, 16.73, 15.59 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.21, 33.47, 31.17 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 73.80*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.               =      52.51       354.37
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.653052  1.234090  5.802574  0.426477
  Thomas-Fermi vector in A             =   1.723169
 
 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 :      315.07
      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 32.000000000     0.000000000  0.000000000  0.031250000

  length of vectors
     4.129367352  2.384390116 32.000000000     0.242167847  0.419394458  0.031250000


 
 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  0.05264639
   0.36282268  0.50000000  0.05264639
   0.86281849  0.00000000  0.08808533
   0.36281846  0.50000000  0.08808533
   0.52948679  0.00000000  0.03672329
   0.02948679  0.50000000  0.03672329
 
 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:   16191
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:   16291
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:   16236
 k-point  4 :   0.0000 0.1429 0.0000  plane waves:   16245
 k-point  5 :   0.2500 0.1429 0.0000  plane waves:   16256
 k-point  6 :   0.5000 0.1429 0.0000  plane waves:   16216
 k-point  7 :   0.0000 0.2857 0.0000  plane waves:   16189
 k-point  8 :   0.2500 0.2857 0.0000  plane waves:   16193
 k-point  9 :   0.5000 0.2857 0.0000  plane waves:   16198
 k-point 10 :   0.0000 0.4286 0.0000  plane waves:   16185
 k-point 11 :   0.2500 0.4286 0.0000  plane waves:   16114
 k-point 12 :   0.5000 0.4286 0.0000  plane waves:   16000

 maximum and minimum number of plane-waves per node :      2076     1993

 maximum number of plane-waves:     16291
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    5   IZMAX=   73
   IXMIN=  -10   IYMIN=   -5   IZMIN=  -73


 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    54373. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       4982. kBytes
   fftplans  :       5908. kBytes
   grid      :      10680. kBytes
   one-center:          3. kBytes
   wavefun   :       2800. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 11   NGZ =147
  (NGX  = 80   NGY  = 48   NGZ  =600)
  gives a total of  30723 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          748 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.260
 Maximum number of real-space cells 4x 7x 1
 Maximum number of reciprocal cells 2x 1x11

    FEWALD:  cpu time    0.0014: real time    0.0014


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


    POTLOK:  cpu time    0.0787: real time    0.0857
    SETDIJ:  cpu time    0.0007: real time    0.0008
     EDDAV:  cpu time    0.2177: real time    0.2209
       DOS:  cpu time    0.0003: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.2974: real time    0.3079

 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.2287277E+03  (-0.8442353E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65228771
  Ewald energy   TEWEN  =      7808.28403812
  -Hartree energ DENC   =     -8445.61960227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36771735
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -56.79477350
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       228.72774832 eV

  energy without entropy =      228.72774832  energy(sigma->0) =      228.72774832


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




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


     EDDAV:  cpu time    0.3159: real time    0.3168
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3161: real time    0.3171

 eigenvalue-minimisations  :   588
 total energy-change (2. order) :-0.2290334E+03  (-0.2032564E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65228771
  Ewald energy   TEWEN  =      7808.28403812
  -Hartree energ DENC   =     -8445.61960227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36771735
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00042332
  eigenvalues    EBANDS =      -285.82779876
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -0.30570025 eV

  energy without entropy =       -0.30527694  energy(sigma->0) =       -0.30548860


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




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


     EDDAV:  cpu time    0.2438: real time    0.2445
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2439: real time    0.2446

 eigenvalue-minimisations  :   402
 total energy-change (2. order) :-0.4125176E+02  (-0.4055677E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65228771
  Ewald energy   TEWEN  =      7808.28403812
  -Hartree energ DENC   =     -8445.61960227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36771735
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -327.07998633
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.55746451 eV

  energy without entropy =      -41.55746451  energy(sigma->0) =      -41.55746451


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




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


     EDDAV:  cpu time    0.2758: real time    0.2767
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2760: real time    0.2769

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1461976E+01  (-0.1457033E+01)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65228771
  Ewald energy   TEWEN  =      7808.28403812
  -Hartree energ DENC   =     -8445.61960227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36771735
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -328.54196262
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.01944080 eV

  energy without entropy =      -43.01944080  energy(sigma->0) =      -43.01944080


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




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


     EDDAV:  cpu time    0.2688: real time    0.2696
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0606: real time    0.0610
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.3337: real time    0.3352

 eigenvalue-minimisations  :   486
 total energy-change (2. order) :-0.3044027E-01  (-0.3039158E-01)
 number of electron      20.0000002 magnetization 
 augmentation part        0.7577534 magnetization 

 Broyden mixing:
  rms(total) = 0.10291E+01    rms(broyden)= 0.10290E+01
  rms(prec ) = 0.10548E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65228771
  Ewald energy   TEWEN  =      7808.28403812
  -Hartree energ DENC   =     -8445.61960227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36771735
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -328.57240289
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.04988108 eV

  energy without entropy =      -43.04988108  energy(sigma->0) =      -43.04988108


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




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


    POTLOK:  cpu time    0.0643: real time    0.0646
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2808: real time    0.2816
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0575: real time    0.0576
    MIXING:  cpu time    0.0039: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.4084: real time    0.4099

 eigenvalue-minimisations  :   494
 total energy-change (2. order) : 0.1673686E+01  (-0.3652054E+00)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6844775 magnetization 

 Broyden mixing:
  rms(total) = 0.54877E+00    rms(broyden)= 0.54877E+00
  rms(prec ) = 0.55828E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6193
  1.6193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65228771
  Ewald energy   TEWEN  =      7808.28403812
  -Hartree energ DENC   =     -8469.42768880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.63156352
  PAW double counting   =       989.52014498     -993.42633053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -303.98682654
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.37619526 eV

  energy without entropy =      -41.37619526  energy(sigma->0) =      -41.37619526


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




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


    POTLOK:  cpu time    0.0631: real time    0.0635
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2654: real time    0.2661
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0574: real time    0.0576
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.3917: real time    0.3929

 eigenvalue-minimisations  :   468
 total energy-change (2. order) : 0.3500807E+00  (-0.8749833E-01)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6718732 magnetization 

 Broyden mixing:
  rms(total) = 0.21811E+00    rms(broyden)= 0.21811E+00
  rms(prec ) = 0.22067E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7016
  1.1399  2.2632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65228771
  Ewald energy   TEWEN  =      7808.28403812
  -Hartree energ DENC   =     -8485.45515269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.49860499
  PAW double counting   =      1420.94671847    -1425.08290558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -288.24632189
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.02611460 eV

  energy without entropy =      -41.02611460  energy(sigma->0) =      -41.02611460


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




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


    POTLOK:  cpu time    0.0631: real time    0.0636
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.2673: real time    0.2680
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0574
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3935: real time    0.3948

 eigenvalue-minimisations  :   476
 total energy-change (2. order) : 0.2771218E-01  (-0.8064978E-02)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6721838 magnetization 

 Broyden mixing:
  rms(total) = 0.60898E-01    rms(broyden)= 0.60898E-01
  rms(prec ) = 0.62651E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6884
  2.4205  1.1365  1.5083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65228771
  Ewald energy   TEWEN  =      7808.28403812
  -Hartree energ DENC   =     -8490.98303628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.78607485
  PAW double counting   =      1681.53365345    -1685.74542949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -282.90260705
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99840242 eV

  energy without entropy =      -40.99840242  energy(sigma->0) =      -40.99840242


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




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


    POTLOK:  cpu time    0.0630: real time    0.0634
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2872: real time    0.2880
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0062: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.4191: real time    0.4205

 eigenvalue-minimisations  :   510
 total energy-change (2. order) : 0.4487137E-02  (-0.1477328E-02)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6702867 magnetization 

 Broyden mixing:
  rms(total) = 0.15163E-01    rms(broyden)= 0.15162E-01
  rms(prec ) = 0.17398E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6135
  2.4855  1.8813  1.0437  1.0437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65228771
  Ewald energy   TEWEN  =      7808.28403812
  -Hartree energ DENC   =     -8492.42357117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80596666
  PAW double counting   =      1734.97107810    -1739.17967108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -281.48065989
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99391528 eV

  energy without entropy =      -40.99391528  energy(sigma->0) =      -40.99391528


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




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


    POTLOK:  cpu time    0.0643: real time    0.0647
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.2621: real time    0.2627
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0575: real time    0.0577
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.3907: real time    0.3918

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.4932160E-03  (-0.1330972E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6708733 magnetization 

 Broyden mixing:
  rms(total) = 0.63325E-02    rms(broyden)= 0.63325E-02
  rms(prec ) = 0.92082E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6356
  2.2160  2.2160  1.0814  1.0814  1.5832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65228771
  Ewald energy   TEWEN  =      7808.28403812
  -Hartree energ DENC   =     -8493.32877264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.79972760
  PAW double counting   =      1744.04754768    -1748.25073363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -280.57413318
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99342206 eV

  energy without entropy =      -40.99342206  energy(sigma->0) =      -40.99342206


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




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


    POTLOK:  cpu time    0.0630: real time    0.0635
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2721: real time    0.2728
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0574: real time    0.0576
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.3984: real time    0.3996

 eigenvalue-minimisations  :   478
 total energy-change (2. order) :-0.1231071E-03  (-0.1783376E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6708214 magnetization 

 Broyden mixing:
  rms(total) = 0.50437E-02    rms(broyden)= 0.50436E-02
  rms(prec ) = 0.65183E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6769
  2.6917  2.6917  1.5681  1.0795  1.0153  1.0153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65228771
  Ewald energy   TEWEN  =      7808.28403812
  -Hartree energ DENC   =     -8494.94908882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80421280
  PAW double counting   =      1740.00449552    -1744.20667350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -278.95943328
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99354517 eV

  energy without entropy =      -40.99354517  energy(sigma->0) =      -40.99354517


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




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


    POTLOK:  cpu time    0.0631: real time    0.0635
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2670: real time    0.2676
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0572: real time    0.0573
    MIXING:  cpu time    0.0037: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.3931: real time    0.3944

 eigenvalue-minimisations  :   474
 total energy-change (2. order) :-0.2316685E-03  (-0.4642221E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6703580 magnetization 

 Broyden mixing:
  rms(total) = 0.27571E-02    rms(broyden)= 0.27570E-02
  rms(prec ) = 0.37611E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8629
  3.4565  2.6685  2.0409  1.7666  0.9758  1.0660  1.0660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65228771
  Ewald energy   TEWEN  =      7808.28403812
  -Hartree energ DENC   =     -8495.97681691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80898771
  PAW double counting   =      1741.35673739    -1745.55749637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -277.93813077
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99377684 eV

  energy without entropy =      -40.99377684  energy(sigma->0) =      -40.99377684


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




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


    POTLOK:  cpu time    0.0635: real time    0.0639
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2399: real time    0.2405
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0572: real time    0.0573
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.3665: real time    0.3676

 eigenvalue-minimisations  :   414
 total energy-change (2. order) :-0.7759706E-03  (-0.2755580E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6702375 magnetization 

 Broyden mixing:
  rms(total) = 0.17656E-02    rms(broyden)= 0.17656E-02
  rms(prec ) = 0.21901E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9089
  4.5291  2.5749  2.2035  1.3761  1.3761  0.9627  1.1246  1.1246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65228771
  Ewald energy   TEWEN  =      7808.28403812
  -Hartree energ DENC   =     -8496.99897783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81125369
  PAW double counting   =      1739.55745583    -1743.75713280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -276.92009381
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99455281 eV

  energy without entropy =      -40.99455281  energy(sigma->0) =      -40.99455281


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




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


    POTLOK:  cpu time    0.0639: real time    0.0643
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2537: real time    0.2543
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0572: real time    0.0574
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.3807: real time    0.3819

 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.3565357E-03  (-0.8869703E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701521 magnetization 

 Broyden mixing:
  rms(total) = 0.10215E-02    rms(broyden)= 0.10215E-02
  rms(prec ) = 0.12850E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1295
  6.1312  2.7709  2.4848  2.0821  1.4217  0.9948  1.1070  1.0866  1.0866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65228771
  Ewald energy   TEWEN  =      7808.28403812
  -Hartree energ DENC   =     -8497.53216574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81304037
  PAW double counting   =      1739.15585942    -1743.35629123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -276.38829427
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99490935 eV

  energy without entropy =      -40.99490935  energy(sigma->0) =      -40.99490935


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




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


    POTLOK:  cpu time    0.0644: real time    0.0648
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2798: real time    0.2805
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0574
    MIXING:  cpu time    0.0039: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.4072: real time    0.4085

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.3094422E-03  (-0.3881282E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6702644 magnetization 

 Broyden mixing:
  rms(total) = 0.73357E-03    rms(broyden)= 0.73356E-03
  rms(prec ) = 0.83756E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0775
  6.2384  3.2218  2.5084  2.0008  1.4435  1.1494  1.1494  1.0657  1.0657  0.9314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65228771
  Ewald energy   TEWEN  =      7808.28403812
  -Hartree energ DENC   =     -8497.85349894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81131901
  PAW double counting   =      1739.46639195    -1743.66682199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -276.06555092
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99521879 eV

  energy without entropy =      -40.99521879  energy(sigma->0) =      -40.99521879


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




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


    POTLOK:  cpu time    0.0645: real time    0.0649
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2791: real time    0.2799
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.4096: real time    0.4110

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.9168330E-04  (-0.6061936E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6702022 magnetization 

 Broyden mixing:
  rms(total) = 0.31945E-03    rms(broyden)= 0.31945E-03
  rms(prec ) = 0.41218E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2874
  7.4275  3.9606  2.6139  2.6139  1.8997  1.1843  1.1843  1.2794  1.0336  1.0336
  0.9303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65228771
  Ewald energy   TEWEN  =      7808.28403812
  -Hartree energ DENC   =     -8497.96732186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81182818
  PAW double counting   =      1739.61314379    -1743.81354707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -275.95235562
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99531047 eV

  energy without entropy =      -40.99531047  energy(sigma->0) =      -40.99531047


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




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


    POTLOK:  cpu time    0.0639: real time    0.0644
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2399: real time    0.2405
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0572: real time    0.0574
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.3671: real time    0.3683

 eigenvalue-minimisations  :   414
 total energy-change (2. order) :-0.9690772E-04  (-0.7334062E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701990 magnetization 

 Broyden mixing:
  rms(total) = 0.17135E-03    rms(broyden)= 0.17134E-03
  rms(prec ) = 0.20135E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2983
  7.5147  4.7061  2.8814  2.4799  1.9343  1.5914  1.1955  1.1955  1.1123  0.9506
  1.0092  1.0092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65228771
  Ewald energy   TEWEN  =      7808.28403812
  -Hartree energ DENC   =     -8498.09998994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81219956
  PAW double counting   =      1739.56345729    -1743.76362674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -275.82038966
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99540738 eV

  energy without entropy =      -40.99540738  energy(sigma->0) =      -40.99540738


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




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


    POTLOK:  cpu time    0.0753: real time    0.0757
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.2633: real time    0.2639
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.4032: real time    0.4044

 eigenvalue-minimisations  :   438
 total energy-change (2. order) :-0.2833261E-04  (-0.1381600E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701897 magnetization 

 Broyden mixing:
  rms(total) = 0.15381E-03    rms(broyden)= 0.15381E-03
  rms(prec ) = 0.16874E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3572
  7.8291  5.3526  3.0132  2.5214  2.5214  1.9113  1.2266  1.2266  1.1314  1.0658
  1.0658  0.9352  0.8435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65228771
  Ewald energy   TEWEN  =      7808.28403812
  -Hartree energ DENC   =     -8498.13722375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81244296
  PAW double counting   =      1739.62851431    -1743.82873950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -275.78337184
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99543571 eV

  energy without entropy =      -40.99543571  energy(sigma->0) =      -40.99543571


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




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


    POTLOK:  cpu time    0.0636: real time    0.0640
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.2495: real time    0.2504
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0572: real time    0.0574
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.3773: real time    0.3786

 eigenvalue-minimisations  :   434
 total energy-change (2. order) :-0.1893938E-04  (-0.1405249E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6702003 magnetization 

 Broyden mixing:
  rms(total) = 0.36619E-04    rms(broyden)= 0.36618E-04
  rms(prec ) = 0.49082E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3943
  8.2560  5.4232  3.4650  2.7073  2.2728  2.0620  1.8217  1.2222  1.2222  1.0646
  1.0646  1.0844  0.9707  0.8838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65228771
  Ewald energy   TEWEN  =      7808.28403812
  -Hartree energ DENC   =     -8498.16032743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81240099
  PAW double counting   =      1739.54466372    -1743.74493869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -275.76019537
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99545465 eV

  energy without entropy =      -40.99545465  energy(sigma->0) =      -40.99545465


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




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


    POTLOK:  cpu time    0.0636: real time    0.0640
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2666: real time    0.2672
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0574
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.3938: real time    0.3950

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.7326828E-05  (-0.3899743E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6702035 magnetization 

 Broyden mixing:
  rms(total) = 0.59780E-04    rms(broyden)= 0.59779E-04
  rms(prec ) = 0.63266E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4052
  8.4410  5.9827  3.8430  2.8264  2.4676  2.0839  1.7899  1.2747  1.2747  1.0912
  1.0912  1.0402  0.9350  0.9682  0.9682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65228771
  Ewald energy   TEWEN  =      7808.28403812
  -Hartree energ DENC   =     -8498.17306201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81240013
  PAW double counting   =      1739.51931189    -1743.71958597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -275.74746812
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99546198 eV

  energy without entropy =      -40.99546198  energy(sigma->0) =      -40.99546198


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




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


    POTLOK:  cpu time    0.0635: real time    0.0640
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2011: real time    0.2017
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0575
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.3286: real time    0.3297

 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.2493195E-05  (-0.8235650E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6702015 magnetization 

 Broyden mixing:
  rms(total) = 0.37395E-04    rms(broyden)= 0.37395E-04
  rms(prec ) = 0.39387E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4813
  8.6527  6.3877  4.4647  2.9206  2.6328  2.6328  1.9184  1.4476  1.2115  1.2115
  1.1494  1.1494  1.0208  1.0208  0.9022  0.9782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65228771
  Ewald energy   TEWEN  =      7808.28403812
  -Hartree energ DENC   =     -8498.17759969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81241454
  PAW double counting   =      1739.53816557    -1743.73843533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -275.74295167
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99546447 eV

  energy without entropy =      -40.99546447  energy(sigma->0) =      -40.99546447


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




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


    POTLOK:  cpu time    0.0637: real time    0.0641
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2492: real time    0.2499
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0572: real time    0.0574
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.3767: real time    0.3781

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.1784877E-05  (-0.7818654E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701976 magnetization 

 Broyden mixing:
  rms(total) = 0.28746E-04    rms(broyden)= 0.28746E-04
  rms(prec ) = 0.29674E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5154
  8.6985  6.8077  4.7185  3.2256  2.7381  2.4817  2.4817  1.9431  1.2304  1.2304
  1.1088  1.1088  1.0861  0.9886  0.8970  1.0083  1.0083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65228771
  Ewald energy   TEWEN  =      7808.28403812
  -Hartree energ DENC   =     -8498.18202987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81244460
  PAW double counting   =      1739.55082186    -1743.75106901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -275.73857594
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99546626 eV

  energy without entropy =      -40.99546626  energy(sigma->0) =      -40.99546626


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




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


    POTLOK:  cpu time    0.0642: real time    0.0646
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2118: real time    0.2123
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0572: real time    0.0573
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.3399: real time    0.3410

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.5071270E-06  (-0.1300473E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701996 magnetization 

 Broyden mixing:
  rms(total) = 0.60690E-05    rms(broyden)= 0.60687E-05
  rms(prec ) = 0.66672E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4737
  8.6098  7.0838  4.8070  3.5738  2.7607  2.4659  2.4659  1.8821  1.3275  1.3275
  1.1639  1.1639  1.1940  1.0173  1.0173  0.9732  0.8800  0.8126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65228771
  Ewald energy   TEWEN  =      7808.28403812
  -Hartree energ DENC   =     -8498.18339730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81243768
  PAW double counting   =      1739.54347031    -1743.74372576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -275.73719380
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99546676 eV

  energy without entropy =      -40.99546676  energy(sigma->0) =      -40.99546676


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




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


    POTLOK:  cpu time    0.0644: real time    0.0648
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2127: real time    0.2132
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0574
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.3411: real time    0.3422

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.1156550E-06  (-0.2305553E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701992 magnetization 

 Broyden mixing:
  rms(total) = 0.23137E-05    rms(broyden)= 0.23126E-05
  rms(prec ) = 0.27456E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4380
  8.7610  7.0860  5.1347  3.7206  2.8088  2.3957  2.3957  1.9048  1.9048  1.1862
  1.1862  1.1541  1.1541  0.9765  0.9765  1.0206  0.9931  0.8874  0.6762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65228771
  Ewald energy   TEWEN  =      7808.28403812
  -Hartree energ DENC   =     -8498.18414329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81244514
  PAW double counting   =      1739.54304108    -1743.74330076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -275.73645116
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99546688 eV

  energy without entropy =      -40.99546688  energy(sigma->0) =      -40.99546688


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




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


    POTLOK:  cpu time    0.0663: real time    0.0668
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2164: real time    0.2170
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0574
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.3459: real time    0.3470

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.6142136E-07  (-0.8768522E-10)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701998 magnetization 

 Broyden mixing:
  rms(total) = 0.30612E-05    rms(broyden)= 0.30611E-05
  rms(prec ) = 0.32589E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4247
  8.9181  7.1369  5.4019  3.8197  2.8677  2.6460  2.3771  2.0861  1.9789  1.2502
  1.2502  1.0924  1.0924  1.0562  1.0562  1.0376  1.0025  0.8730  0.8444  0.7070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65228771
  Ewald energy   TEWEN  =      7808.28403812
  -Hartree energ DENC   =     -8498.18441755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81244431
  PAW double counting   =      1739.54354271    -1743.74380237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -275.73617614
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99546694 eV

  energy without entropy =      -40.99546694  energy(sigma->0) =      -40.99546694


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




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


    POTLOK:  cpu time    0.0658: real time    0.0662
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2024: real time    0.2031
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0575
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.3327: real time    0.3339

 eigenvalue-minimisations  :   324
 total energy-change (2. order) :-0.3245054E-07  (-0.3524622E-10)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701995 magnetization 

 Broyden mixing:
  rms(total) = 0.38908E-05    rms(broyden)= 0.38906E-05
  rms(prec ) = 0.40155E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4619
  8.9728  7.2942  5.6806  4.1133  3.2530  2.5528  2.3547  2.3547  1.9849  1.9849
  1.1849  1.1849  1.2047  1.2047  1.0145  1.0145  1.0040  0.9122  0.9111  0.9111
  0.6063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65228771
  Ewald energy   TEWEN  =      7808.28403812
  -Hartree energ DENC   =     -8498.18472297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81244594
  PAW double counting   =      1739.54193146    -1743.74219165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -275.73587186
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99546697 eV

  energy without entropy =      -40.99546697  energy(sigma->0) =      -40.99546697


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




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


    POTLOK:  cpu time    0.0658: real time    0.0663
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2093: real time    0.2098
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0574: real time    0.0576
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.3396: real time    0.3407

 eigenvalue-minimisations  :   312
 total energy-change (2. order) :-0.1874673E-07  (-0.1648922E-10)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701993 magnetization 

 Broyden mixing:
  rms(total) = 0.60694E-06    rms(broyden)= 0.60689E-06
  rms(prec ) = 0.69476E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4036
  8.9861  7.3151  5.7089  4.1805  3.1587  2.8172  2.2946  2.2946  1.9438  1.9438
  1.1925  1.1925  1.3234  1.1985  1.0667  1.0667  0.9717  0.9534  0.9534  0.8732
  0.8081  0.6351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65228771
  Ewald energy   TEWEN  =      7808.28403812
  -Hartree energ DENC   =     -8498.18492049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81244710
  PAW double counting   =      1739.54374426    -1743.74400146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -275.73567851
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99546699 eV

  energy without entropy =      -40.99546699  energy(sigma->0) =      -40.99546699


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




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


    POTLOK:  cpu time    0.0686: real time    0.0690
    SETDIJ:  cpu time    0.0004: real time    0.0004
     EDDAV:  cpu time    0.2173: real time    0.2178
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2864: real time    0.2874

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.4398998E-08  (-0.3148910E-11)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6701993 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.65228771
  Ewald energy   TEWEN  =      7808.28403812
  -Hartree energ DENC   =     -8498.18493495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81244703
  PAW double counting   =      1739.54357464    -1743.74383185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -275.73566398
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99546700 eV

  energy without entropy =      -40.99546700  energy(sigma->0) =      -40.99546700


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




 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 -61.2206       2 -61.2206       3 -42.3217       4 -42.3217       5 -73.9099
       6 -73.9099
 
 
 
 E-fermi :  -5.5380     XC(G=0):  -1.6624     alpha+bet : -1.3630


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.0531      2.00000
      2     -22.1208      2.00000
      3     -18.7781      2.00000
      4     -15.4241      2.00000
      5     -11.3276      2.00000
      6     -10.9921      2.00000
      7      -7.6651      2.00000
      8      -7.6641      2.00000
      9      -6.6060      2.00000
     10      -6.4226      2.00000
     11      -1.1338      0.00000
     12       0.5356      0.00000
     13       0.7779      0.00000
     14       1.1510      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6538      2.00000
      2     -23.6404      2.00000
      3     -16.6546      2.00000
      4     -15.0404      2.00000
      5     -12.2627      2.00000
      6     -10.6316      2.00000
      7      -9.4679      2.00000
      8      -8.3491      2.00000
      9      -6.2257      2.00000
     10      -5.8649      2.00000
     11      -0.7355      0.00000
     12       0.5684      0.00000
     13       1.0444      0.00000
     14       1.6646      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4775      2.00000
      2     -25.4775      2.00000
      3     -14.0933      2.00000
      4     -14.0933      2.00000
      5     -12.8019      2.00000
      6     -12.8019      2.00000
      7      -9.6339      2.00000
      8      -9.6339      2.00000
      9      -5.7095      2.00000
     10      -5.7095      2.00000
     11       0.0838      0.00000
     12       0.0838      0.00000
     13       1.7201      0.00000
     14       1.7201      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -26.6620      2.00000
      2     -21.8146      2.00000
      3     -18.4898      2.00000
      4     -15.0482      2.00000
      5     -12.7421      2.00000
      6     -10.9890      2.00000
      7      -9.3788      2.00000
      8      -8.4147      2.00000
      9      -6.3637      2.00000
     10      -6.2263      2.00000
     11      -0.7414      0.00000
     12       1.0358      0.00000
     13       1.6586      0.00000
     14       2.1668      0.00000

 k-point     5 :       0.2500    0.1429    0.0000
  band No.  band energies     occupation 
      1     -26.2659      2.00000
      2     -23.2909      2.00000
      3     -16.5084      2.00000
      4     -14.6813      2.00000
      5     -12.3792      2.00000
      6     -11.8081      2.00000
      7     -10.7113      2.00000
      8      -8.9915      2.00000
      9      -5.9888      2.00000
     10      -5.8305      2.00000
     11      -0.3946      0.00000
     12       1.5032      0.00000
     13       1.5136      0.00000
     14       2.0776      0.00000

 k-point     6 :       0.5000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -25.1009      2.00000
      2     -25.1009      2.00000
      3     -13.9630      2.00000
      4     -13.9630      2.00000
      5     -12.8915      2.00000
      6     -12.8915      2.00000
      7     -10.8822      2.00000
      8     -10.8822      2.00000
      9      -5.5888      2.00000
     10      -5.5888      2.00000
     11       0.4423      0.00000
     12       0.4423      0.00000
     13       2.8190      0.00000
     14       2.8190      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -25.5088      2.00000
      2     -21.1138      2.00000
      3     -17.9678      2.00000
      4     -15.1372      2.00000
      5     -14.0717      2.00000
      6     -12.3369      2.00000
      7     -10.5242      2.00000
      8     -10.3396      2.00000
      9      -6.3684      2.00000
     10      -5.6728      2.00000
     11       0.1778      0.00000
     12       2.3964      0.00000
     13       2.3980      0.00000
     14       2.9823      0.00000

 k-point     8 :       0.2500    0.2857    0.0000
  band No.  band energies     occupation 
      1     -25.1261      2.00000
      2     -22.3410      2.00000
      3     -17.0480      2.00000
      4     -14.1877      2.00000
      5     -13.9460      2.00000
      6     -13.1856      2.00000
      7     -11.2202      2.00000
      8      -9.9172      2.00000
      9      -6.0401      2.00000
     10      -5.6530      2.00000
     11       0.2260      0.00000
     12       1.8098      0.00000
     13       2.4430      0.00000
     14       3.0937      0.00000

 k-point     9 :       0.5000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -24.0120      2.00000
      2     -24.0120      2.00000
      3     -15.6566      2.00000
      4     -15.6566      2.00000
      5     -12.5309      2.00000
      6     -12.5309      2.00000
      7     -11.3394      2.00000
      8     -11.3394      2.00000
      9      -5.6748      2.00000
     10      -5.6748      2.00000
     11       0.9349      0.00000
     12       0.9349      0.00000
     13       2.8996      0.00000
     14       2.8996      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -23.6853      2.00000
      2     -21.6172      2.00000
      3     -17.5753      2.00000
      4     -15.5379      2.00000
      5     -14.7309      2.00000
      6     -12.7348      2.00000
      7     -12.1476      2.00000
      8     -10.7804      2.00000
      9      -6.2393      2.00000
     10      -5.6615      2.00000
     11       1.4497      0.00000
     12       2.5522      0.00000
     13       4.1573      0.00000
     14       4.1954      0.00000

 k-point    11 :       0.2500    0.4286    0.0000
  band No.  band energies     occupation 
      1     -23.3582      2.00000
      2     -21.7509      2.00000
      3     -18.4049      2.00000
      4     -16.8077      2.00000
      5     -13.0779      2.00000
      6     -12.0901      2.00000
      7     -11.3457      2.00000
      8     -10.9397      2.00000
      9      -6.3512      2.00000
     10      -5.8900      2.00000
     11       1.0959      0.00000
     12       2.3205      0.00000
     13       2.9076      0.00000
     14       4.5171      0.00000

 k-point    12 :       0.5000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -22.5067      2.00000
      2     -22.5067      2.00000
      3     -18.2428      2.00000
      4     -18.2428      2.00000
      5     -11.5405      2.00000
      6     -11.5405      2.00000
      7     -11.0277      2.00000
      8     -11.0277      2.00000
      9      -6.2725      2.00000
     10      -6.2725      2.00000
     11       0.8639      0.00000
     12       0.8639      0.00000
     13       3.1258      0.00000
     14       3.1258      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
 10.389  13.820  -0.000  -0.004   0.000   0.000   0.013  -0.000
 13.820  18.383  -0.000  -0.006   0.000   0.000   0.016  -0.000
 -0.000  -0.000  -4.516  -0.000   0.000   8.843   0.000  -0.000
 -0.004  -0.006  -0.000  -4.509   0.000   0.000   8.830  -0.000
  0.000   0.000   0.000   0.000  -4.516  -0.000  -0.000   8.843
  0.000   0.000   8.843   0.000  -0.000 -19.465  -0.000   0.000
  0.013   0.016   0.000   8.830  -0.000  -0.000 -19.439   0.000
 -0.000  -0.000  -0.000  -0.000   8.843   0.000   0.000 -19.465
 total augmentation occupancy for first ion, spin component:           1
  7.274  -3.216   0.000  -0.078  -0.000   0.000  -0.034  -0.000
 -3.216   1.523   0.000   0.124   0.000   0.000   0.027   0.000
  0.000   0.000   1.505   0.000   0.000   0.137   0.000   0.000
 -0.078   0.124   0.000   1.561   0.000   0.000   0.125   0.000
 -0.000   0.000   0.000   0.000   1.505   0.000   0.000   0.137
  0.000   0.000   0.137   0.000   0.000   0.015   0.000   0.000
 -0.034   0.027   0.000   0.125   0.000   0.000   0.011   0.000
 -0.000   0.000   0.000   0.000   0.137   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0575: real time    0.0577
    FORLOC:  cpu time    0.0073: real time    0.0074
    FORNL :  cpu time    0.0122: real time    0.0126
    STRESS:  cpu time    0.1273: real time    0.1279
    FORCOR:  cpu time    0.0728: real time    0.0730
    FORHAR:  cpu time    0.0208: real time    0.0208
    MIXING:  cpu time    0.0053: real time    0.0053
    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)   -0.41933

 E6    (eV) :    -0.3039
 E8    (eV) :    -0.1155
 % E8        : 27.54
    FORVDW:  cpu time    0.0247: real time    0.0266

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     5.65229     5.65229     5.65229
  Ewald    8457.75870  8457.72846 -9107.20345    -0.00000     0.00000     0.02535
  Hartree  8437.71607  8437.70445 -8377.23537    -0.00000     0.00000     0.00591
  E(xc)     -79.30240   -79.30248   -80.31846    -0.00000     0.00000     0.00011
  Local  -17116.02189-17115.99574 17225.67303    -0.00000     0.00000    -0.02944
  n-local   -34.92720   -34.92704   -43.20748     0.18840     0.11741    -0.00071
  augment     1.15328     1.15362     2.45163     0.00000    -0.00000     0.00002
  Kinetic   327.35865   327.35930   373.38856    -2.05267    -1.02431     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42026    -0.42026    -0.04543    -0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.03278    -1.04741    -0.84468     0.00000     0.00000     0.00124
  in kB      -5.25177    -5.32620    -4.29528     0.00000     0.00000     0.00630
  external pressure =       -4.96 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      315.07
      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 32.000000000     0.000000000  0.000000000  0.031250000

  length of vectors
     4.129367352  2.384390116 32.000000000     0.242167847  0.419394458  0.031250000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.286E-01 -.145E-08 -.120E+03   0.243E-01 0.334E-07 0.124E+03   0.441E-02 -.229E-16 -.469E+01   -.603E-07 -.201E-14 0.330E-05
   -.286E-01 -.264E-07 -.120E+03   0.244E-01 -.334E-07 0.124E+03   0.441E-02 -.181E-16 -.469E+01   -.603E-07 0.190E-14 0.330E-05
   -.413E-04 -.360E-10 -.160E+03   0.163E-03 0.947E-09 0.165E+03   0.188E-03 -.276E-18 -.508E+01   -.278E-08 0.161E-15 0.206E-05
   -.324E-04 -.107E-07 -.160E+03   0.162E-03 -.947E-09 0.165E+03   0.188E-03 0.373E-18 -.508E+01   -.279E-08 0.411E-15 0.206E-05
   0.239E-01 -.829E-09 0.257E+03   -.245E-01 0.349E-07 -.288E+03   0.235E-03 -.228E-17 0.316E+02   -.131E-06 0.386E-14 0.837E-06
   0.239E-01 -.834E-07 0.257E+03   -.245E-01 -.349E-07 -.288E+03   0.235E-03 -.695E-18 0.316E+02   -.131E-06 0.694E-14 0.837E-06
 -----------------------------------------------------------------------------------------------
   -.955E-02 -.123E-06 -.436E+02   -.599E-14 -.524E-14 0.000E+00   0.967E-02 -.439E-16 0.436E+02   -.389E-06 0.113E-13 0.124E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.56291      0.00000      1.68468         0.000150      0.000000     -0.756163
      1.49823      1.19220      1.68468         0.000150      0.000000     -0.756163
      3.56289      0.00000      2.81873         0.000292      0.000000     -0.001002
      1.49821      1.19220      2.81873         0.000292      0.000000     -0.001002
      2.18645      0.00000      1.17515        -0.000442      0.000000      0.757165
      0.12176      1.19220      1.17515        -0.000442     -0.000000      0.757165
 -----------------------------------------------------------------------------------
    total drift:                                0.000125     -0.000000     -0.000149


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.41480188 eV

  energy  without entropy=      -41.41480188  energy(sigma->0) =      -41.41480188
  enthalpy is  TOTEN    =       -41.41460522 eV   P V=        0.00019665



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


    POTLOK:  cpu time    0.0696: real time    0.0698


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


     LOOP+:  cpu time   10.4619: real time   10.5156
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    54373. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       4982. kBytes
   fftplans  :       5908. kBytes
   grid      :      10680. kBytes
   one-center:          3. kBytes
   wavefun   :       2800. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       11.430
                            User time (sec):       11.013
                          System time (sec):        0.417
                         Elapsed time (sec):       11.532
  
                   Maximum memory used (kb):       96864.
                   Average memory used (kb):           0.
  
                          Minor page faults:        32685
                          Major page faults:            0
                 Voluntary context switches:         1483
