 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  19:01:57
 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  0.060-   3 1.13   5 1.47   6 1.47   6 1.47
   2  0.363  0.500  0.060-   4 1.13   6 1.47   5 1.47   5 1.47
   3  0.863  0.000  0.101-   1 1.13
   4  0.363  0.500  0.101-   2 1.13
   5  0.529  0.000  0.042-   1 1.47   2 1.47   2 1.47
   6  0.029  0.500  0.042-   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  =    11.7430448212
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -2.3843901157,   0.0000000000)
 A2 = (  -4.1293673515,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -28.0000000000)


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  =    11.7430448212
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -28.0000000000)
 
   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  =    11.7430448212
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -28.0000000000)
 
   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 = 259200
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11768
   dimension x,y,z NGX =    40 NGY =   24 NGZ =  270
   dimension x,y,z NGXF=    80 NGYF=   48 NGZF=  540
   support grid    NGXF=    80 NGYF=   48 NGZF=  540
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.10, 16.73, 16.03 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.21, 33.47, 32.06 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 64.57*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.               =      45.95       310.07
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.682776  1.290260  6.342814  0.466184
  Thomas-Fermi vector in A             =   1.761948
 
 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 :      275.69
      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 28.000000000     0.000000000  0.000000000  0.035714286

  length of vectors
     4.129367352  2.384390116 28.000000000     0.242167847  0.419394458  0.035714286


 
 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  0.06016730
   0.36282268  0.50000000  0.06016730
   0.86281849  0.00000000  0.10066894
   0.36281846  0.50000000  0.10066894
   0.52948679  0.00000000  0.04196948
   0.02948679  0.50000000  0.04196948
 
 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:   14177
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:   14243
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:   14232
 k-point  4 :   0.0000 0.1429 0.0000  plane waves:   14229
 k-point  5 :   0.2500 0.1429 0.0000  plane waves:   14212
 k-point  6 :   0.5000 0.1429 0.0000  plane waves:   14184
 k-point  7 :   0.0000 0.2857 0.0000  plane waves:   14171
 k-point  8 :   0.2500 0.2857 0.0000  plane waves:   14171
 k-point  9 :   0.5000 0.2857 0.0000  plane waves:   14150
 k-point 10 :   0.0000 0.4286 0.0000  plane waves:   14163
 k-point 11 :   0.2500 0.4286 0.0000  plane waves:   14096
 k-point 12 :   0.5000 0.4286 0.0000  plane waves:   14000

 maximum and minimum number of plane-waves per node :      1814     1741

 maximum number of plane-waves:     14243
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    5   IZMAX=   64
   IXMIN=  -10   IYMIN=   -5   IZMIN=  -64


 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    51611. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       4276. kBytes
   fftplans  :       5312. kBytes
   grid      :       9615. kBytes
   one-center:          3. kBytes
   wavefun   :       2405. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 11   NGZ =129
  (NGX  = 80   NGY  = 48   NGZ  =540)
  gives a total of  26961 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          775 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.272
 Maximum number of real-space cells 4x 7x 1
 Maximum number of reciprocal cells 2x 1x10

    FEWALD:  cpu time    0.0014: real time    0.0014


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


    POTLOK:  cpu time    0.0719: real time    0.0747
    SETDIJ:  cpu time    0.0013: real time    0.0014
     EDDAV:  cpu time    0.1996: real time    0.2024
       DOS:  cpu time    0.0005: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.2734: real time    0.2793

 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.2189078E+03  (-0.8800725E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.45975739
  Ewald energy   TEWEN  =      6586.97725485
  -Hartree energ DENC   =     -7229.08979479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36771504
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00064201
  eigenvalues    EBANDS =       -62.64461083
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       218.90776057 eV

  energy without entropy =      218.90840257  energy(sigma->0) =      218.90808157


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




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


     EDDAV:  cpu time    0.2834: real time    0.2849
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2835: real time    0.2850

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.2234780E+03  (-0.2017795E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.45975739
  Ewald energy   TEWEN  =      6586.97725485
  -Hartree energ DENC   =     -7229.08979479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36771504
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -286.12321143
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.57019803 eV

  energy without entropy =       -4.57019803  energy(sigma->0) =       -4.57019803


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




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


     EDDAV:  cpu time    0.2153: real time    0.2159
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2154: real time    0.2161

 eigenvalue-minimisations  :   402
 total energy-change (2. order) :-0.3729232E+02  (-0.3721731E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.45975739
  Ewald energy   TEWEN  =      6586.97725485
  -Hartree energ DENC   =     -7229.08979479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36771504
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -323.41552792
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.86251452 eV

  energy without entropy =      -41.86251452  energy(sigma->0) =      -41.86251452


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




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


     EDDAV:  cpu time    0.2422: real time    0.2429
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2423: real time    0.2431

 eigenvalue-minimisations  :   470
 total energy-change (2. order) :-0.1166180E+01  (-0.1162979E+01)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.45975739
  Ewald energy   TEWEN  =      6586.97725485
  -Hartree energ DENC   =     -7229.08979479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36771504
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -324.58170797
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.02869457 eV

  energy without entropy =      -43.02869457  energy(sigma->0) =      -43.02869457


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




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


     EDDAV:  cpu time    0.2591: real time    0.2598
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0551: real time    0.0555
    MIXING:  cpu time    0.0038: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.3182: real time    0.3197

 eigenvalue-minimisations  :   494
 total energy-change (2. order) :-0.2144241E-01  (-0.2141355E-01)
 number of electron      20.0000002 magnetization 
 augmentation part        0.7578722 magnetization 

 Broyden mixing:
  rms(total) = 0.10290E+01    rms(broyden)= 0.10290E+01
  rms(prec ) = 0.10624E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.45975739
  Ewald energy   TEWEN  =      6586.97725485
  -Hartree energ DENC   =     -7229.08979479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36771504
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -324.60315038
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.05013698 eV

  energy without entropy =      -43.05013698  energy(sigma->0) =      -43.05013698


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




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


    POTLOK:  cpu time    0.0606: real time    0.0609
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2608: real time    0.2615
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0521: real time    0.0522
    MIXING:  cpu time    0.0036: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.3784: real time    0.3797

 eigenvalue-minimisations  :   506
 total energy-change (2. order) : 0.1672107E+01  (-0.3648936E+00)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6842502 magnetization 

 Broyden mixing:
  rms(total) = 0.54913E+00    rms(broyden)= 0.54913E+00
  rms(prec ) = 0.56149E+00
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.45975739
  Ewald energy   TEWEN  =      6586.97725485
  -Hartree energ DENC   =     -7252.84869967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.63194923
  PAW double counting   =       989.43363694     -993.33986703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -300.06867782
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.37802984 eV

  energy without entropy =      -41.37802984  energy(sigma->0) =      -41.37802984


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




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


    POTLOK:  cpu time    0.0595: real time    0.0599
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2405: real time    0.2411
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2275: real time    0.2281
    MIXING:  cpu time    0.0032: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.5327: real time    0.5343

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.3497981E+00  (-0.8668863E-01)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6720756 magnetization 

 Broyden mixing:
  rms(total) = 0.21883E+00    rms(broyden)= 0.21883E+00
  rms(prec ) = 0.22217E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6975
  1.1349  2.2601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.45975739
  Ewald energy   TEWEN  =      6586.97725485
  -Hartree energ DENC   =     -7268.73704724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.49474058
  PAW double counting   =      1419.29635632    -1423.43124674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -284.46466318
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.02823175 eV

  energy without entropy =      -41.02823175  energy(sigma->0) =      -41.02823175


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




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


    POTLOK:  cpu time    0.0596: real time    0.0600
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2427: real time    0.2435
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0521: real time    0.0522
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3596: real time    0.3609

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.2758552E-01  (-0.8162694E-02)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6721895 magnetization 

 Broyden mixing:
  rms(total) = 0.61607E-01    rms(broyden)= 0.61607E-01
  rms(prec ) = 0.63831E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6879
  2.4203  1.1310  1.5125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.45975739
  Ewald energy   TEWEN  =      6586.97725485
  -Hartree energ DENC   =     -7274.29792420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.78648367
  PAW double counting   =      1680.60656267    -1684.81826678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.09113010
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00064622 eV

  energy without entropy =      -41.00064622  energy(sigma->0) =      -41.00064622


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




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


    POTLOK:  cpu time    0.0594: real time    0.0598
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2571: real time    0.2578
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0521: real time    0.0523
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3740: real time    0.3752

 eigenvalue-minimisations  :   510
 total energy-change (2. order) : 0.4459559E-02  (-0.1486260E-02)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6702968 magnetization 

 Broyden mixing:
  rms(total) = 0.15177E-01    rms(broyden)= 0.15176E-01
  rms(prec ) = 0.17935E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6076
  2.4850  1.8711  1.0372  1.0372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.45975739
  Ewald energy   TEWEN  =      6586.97725485
  -Hartree energ DENC   =     -7275.70300012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80674435
  PAW double counting   =      1735.10474142    -1739.31330550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -277.70499533
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99618666 eV

  energy without entropy =      -40.99618666  energy(sigma->0) =      -40.99618666


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




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


    POTLOK:  cpu time    0.0594: real time    0.0598
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2614: real time    0.2620
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0541: real time    0.0542
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.3809: real time    0.3821

 eigenvalue-minimisations  :   484
 total energy-change (2. order) : 0.5308163E-03  (-0.1311516E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6709425 magnetization 

 Broyden mixing:
  rms(total) = 0.62255E-02    rms(broyden)= 0.62255E-02
  rms(prec ) = 0.97325E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6378
  2.2261  2.2261  1.0732  1.0732  1.5903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.45975739
  Ewald energy   TEWEN  =      6586.97725485
  -Hartree energ DENC   =     -7276.56543995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80065294
  PAW double counting   =      1744.12907872    -1748.33242089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -276.84115519
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99565585 eV

  energy without entropy =      -40.99565585  energy(sigma->0) =      -40.99565585


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




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


    POTLOK:  cpu time    0.0602: real time    0.0605
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2401: real time    0.2407
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0520: real time    0.0522
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3578: real time    0.3589

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.2113510E-04  (-0.1945384E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6708404 magnetization 

 Broyden mixing:
  rms(total) = 0.49998E-02    rms(broyden)= 0.49998E-02
  rms(prec ) = 0.66709E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6845
  2.8277  2.5942  1.5772  1.0783  1.0149  1.0149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.45975739
  Ewald energy   TEWEN  =      6586.97725485
  -Hartree energ DENC   =     -7278.24225649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80570972
  PAW double counting   =      1739.95820375    -1744.16050659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -275.17045589
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99567698 eV

  energy without entropy =      -40.99567698  energy(sigma->0) =      -40.99567698


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




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


    POTLOK:  cpu time    0.0597: real time    0.0602
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2486: real time    0.2493
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0540
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.3674: real time    0.3687

 eigenvalue-minimisations  :   482
 total energy-change (2. order) :-0.1451275E-03  (-0.4169370E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6704073 magnetization 

 Broyden mixing:
  rms(total) = 0.27422E-02    rms(broyden)= 0.27422E-02
  rms(prec ) = 0.38521E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8592
  3.2789  2.7751  2.0981  1.7667  0.9739  1.0610  1.0610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.45975739
  Ewald energy   TEWEN  =      6586.97725485
  -Hartree energ DENC   =     -7279.21097862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81040958
  PAW double counting   =      1741.47266512    -1745.67354668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -274.20800003
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99582211 eV

  energy without entropy =      -40.99582211  energy(sigma->0) =      -40.99582211


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




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


    POTLOK:  cpu time    0.0602: real time    0.0606
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2103: real time    0.2108
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0520: real time    0.0521
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.3275: real time    0.3286

 eigenvalue-minimisations  :   390
 total energy-change (2. order) :-0.6175237E-03  (-0.2521519E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6702928 magnetization 

 Broyden mixing:
  rms(total) = 0.18319E-02    rms(broyden)= 0.18319E-02
  rms(prec ) = 0.22926E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8867
  4.4375  2.5760  2.1620  1.3538  1.3538  0.9601  1.1252  1.1252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.45975739
  Ewald energy   TEWEN  =      6586.97725485
  -Hartree energ DENC   =     -7280.14757178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81253728
  PAW double counting   =      1739.57278635    -1743.77256988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -273.27525012
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99643963 eV

  energy without entropy =      -40.99643963  energy(sigma->0) =      -40.99643963


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




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


    POTLOK:  cpu time    0.0611: real time    0.0615
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2239: real time    0.2246
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0519: real time    0.0520
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3422: real time    0.3434

 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.2390783E-03  (-0.8296006E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6702297 magnetization 

 Broyden mixing:
  rms(total) = 0.96996E-03    rms(broyden)= 0.96996E-03
  rms(prec ) = 0.12977E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1072
  5.9088  2.8815  2.4699  2.0279  1.2443  1.2443  0.9934  1.0975  1.0975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.45975739
  Ewald energy   TEWEN  =      6586.97725485
  -Hartree energ DENC   =     -7280.60677203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81422927
  PAW double counting   =      1739.26906651    -1743.46962324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.81720774
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99667871 eV

  energy without entropy =      -40.99667871  energy(sigma->0) =      -40.99667871


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




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


    POTLOK:  cpu time    0.0608: real time    0.0612
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2512: real time    0.2519
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0520: real time    0.0522
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3695: real time    0.3708

 eigenvalue-minimisations  :   486
 total energy-change (2. order) :-0.2409239E-03  (-0.3827265E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6703295 magnetization 

 Broyden mixing:
  rms(total) = 0.59534E-03    rms(broyden)= 0.59534E-03
  rms(prec ) = 0.73644E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0683
  6.0866  3.2183  2.5102  1.9893  1.5027  1.1591  1.1591  0.9485  1.0548  1.0548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.45975739
  Ewald energy   TEWEN  =      6586.97725485
  -Hartree energ DENC   =     -7280.91167967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81246692
  PAW double counting   =      1739.57226117    -1743.77282945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.51076713
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99691964 eV

  energy without entropy =      -40.99691964  energy(sigma->0) =      -40.99691964


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




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


    POTLOK:  cpu time    0.0608: real time    0.0612
    SETDIJ:  cpu time    0.0016: real time    0.0017
     EDDAV:  cpu time    0.2460: real time    0.2466
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0520: real time    0.0522
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.3648: real time    0.3661

 eigenvalue-minimisations  :   486
 total energy-change (2. order) :-0.7321336E-04  (-0.5055650E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6702664 magnetization 

 Broyden mixing:
  rms(total) = 0.30006E-03    rms(broyden)= 0.30006E-03
  rms(prec ) = 0.41492E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2748
  7.1900  4.0432  2.6205  2.6205  1.8921  1.1915  1.1915  1.2629  1.0385  1.0385
  0.9339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.45975739
  Ewald energy   TEWEN  =      6586.97725485
  -Hartree energ DENC   =     -7281.03809870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81319520
  PAW double counting   =      1739.72041602    -1743.92102873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.38510516
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99699285 eV

  energy without entropy =      -40.99699285  energy(sigma->0) =      -40.99699285


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




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


    POTLOK:  cpu time    0.0612: real time    0.0617
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.2238: real time    0.2244
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0521: real time    0.0522
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.3418: real time    0.3429

 eigenvalue-minimisations  :   414
 total energy-change (2. order) :-0.7648125E-04  (-0.7223542E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6702614 magnetization 

 Broyden mixing:
  rms(total) = 0.18920E-03    rms(broyden)= 0.18920E-03
  rms(prec ) = 0.22558E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2626
  7.2174  4.6765  2.8186  2.5223  1.9415  1.5396  1.1924  1.1924  1.0653  0.9723
  1.0062  1.0062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.45975739
  Ewald energy   TEWEN  =      6586.97725485
  -Hartree energ DENC   =     -7281.15573686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81345165
  PAW double counting   =      1739.68592208    -1743.88629184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.26804287
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99706933 eV

  energy without entropy =      -40.99706933  energy(sigma->0) =      -40.99706933


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




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


    POTLOK:  cpu time    0.0603: real time    0.0607
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2268: real time    0.2274
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0522: real time    0.0523
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.3450: real time    0.3462

 eigenvalue-minimisations  :   414
 total energy-change (2. order) :-0.2552262E-04  (-0.1337231E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6702618 magnetization 

 Broyden mixing:
  rms(total) = 0.13674E-03    rms(broyden)= 0.13674E-03
  rms(prec ) = 0.15826E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3669
  7.4924  5.6382  3.0818  2.5751  2.5751  1.8917  1.2233  1.2233  1.1881  1.0517
  1.0517  0.9394  0.8382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.45975739
  Ewald energy   TEWEN  =      6586.97725485
  -Hartree energ DENC   =     -7281.18734834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81356670
  PAW double counting   =      1739.71835654    -1743.91875378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.23654449
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99709485 eV

  energy without entropy =      -40.99709485  energy(sigma->0) =      -40.99709485


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




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


    POTLOK:  cpu time    0.0617: real time    0.0621
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2489: real time    0.2497
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0539: real time    0.0541
    MIXING:  cpu time    0.0083: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    0.3741: real time    0.3755

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.2073475E-04  (-0.1852762E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6702716 magnetization 

 Broyden mixing:
  rms(total) = 0.73997E-04    rms(broyden)= 0.73996E-04
  rms(prec ) = 0.83527E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3568
  7.9143  5.6174  3.3091  2.7165  2.3409  1.9466  1.5777  1.2404  1.2404  1.0617
  1.0617  1.0510  1.0113  0.9060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.45975739
  Ewald energy   TEWEN  =      6586.97725485
  -Hartree energ DENC   =     -7281.21382764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81353531
  PAW double counting   =      1739.64978520    -1743.85025020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.20998677
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99711559 eV

  energy without entropy =      -40.99711559  energy(sigma->0) =      -40.99711559


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




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


    POTLOK:  cpu time    0.0667: real time    0.0670
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2227: real time    0.2232
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0525: real time    0.0526
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.3470: real time    0.3479

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.5868179E-05  (-0.2305797E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6702680 magnetization 

 Broyden mixing:
  rms(total) = 0.35617E-04    rms(broyden)= 0.35617E-04
  rms(prec ) = 0.41707E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4357
  8.4654  6.1146  4.0213  2.8284  2.3553  2.3553  1.8125  1.2598  1.2598  1.1283
  1.0603  1.0603  0.9527  0.9310  0.9310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.45975739
  Ewald energy   TEWEN  =      6586.97725485
  -Hartree energ DENC   =     -7281.22196662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81353914
  PAW double counting   =      1739.62372341    -1743.82417572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.20187019
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99712146 eV

  energy without entropy =      -40.99712146  energy(sigma->0) =      -40.99712146


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




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


    POTLOK:  cpu time    0.0634: real time    0.0638
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.1868: real time    0.1873
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0523: real time    0.0524
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.3072: real time    0.3084

 eigenvalue-minimisations  :   312
 total energy-change (2. order) :-0.3125549E-05  (-0.1205545E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6702681 magnetization 

 Broyden mixing:
  rms(total) = 0.19970E-04    rms(broyden)= 0.19970E-04
  rms(prec ) = 0.23374E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4795
  8.4904  6.6433  4.2491  3.1157  2.4869  2.4074  2.0510  1.4572  1.2654  1.2654
  1.0921  1.0921  1.1549  0.9674  0.9674  0.9666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.45975739
  Ewald energy   TEWEN  =      6586.97725485
  -Hartree energ DENC   =     -7281.22783052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81353560
  PAW double counting   =      1739.64472751    -1743.84517331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.19601238
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99712458 eV

  energy without entropy =      -40.99712458  energy(sigma->0) =      -40.99712458


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




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


    POTLOK:  cpu time    0.0607: real time    0.0611
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2066: real time    0.2071
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0522: real time    0.0523
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.3255: real time    0.3268

 eigenvalue-minimisations  :   352
 total energy-change (2. order) :-0.1477594E-05  (-0.3880530E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6702651 magnetization 

 Broyden mixing:
  rms(total) = 0.19176E-04    rms(broyden)= 0.19175E-04
  rms(prec ) = 0.20426E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4609
  8.6751  6.8368  4.5746  3.2664  2.6948  2.4697  2.0317  1.7655  1.2657  1.2657
  1.0952  1.0952  1.0305  1.0305  0.9299  0.9299  0.8774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.45975739
  Ewald energy   TEWEN  =      6586.97725485
  -Hartree energ DENC   =     -7281.23096197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81355698
  PAW double counting   =      1739.65499541    -1743.85543328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.19291171
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99712606 eV

  energy without entropy =      -40.99712606  energy(sigma->0) =      -40.99712606


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




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


    POTLOK:  cpu time    0.0609: real time    0.0613
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1975: real time    0.1980
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0520: real time    0.0521
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.3163: real time    0.3173

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.3719372E-06  (-0.5727459E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6702668 magnetization 

 Broyden mixing:
  rms(total) = 0.12602E-04    rms(broyden)= 0.12602E-04
  rms(prec ) = 0.13443E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4364
  8.6604  7.0080  4.7725  3.3215  2.8377  2.4482  2.1684  1.9393  1.2230  1.2230
  1.1638  1.1638  1.1942  1.0492  1.0492  0.9707  0.9030  0.7592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.45975739
  Ewald energy   TEWEN  =      6586.97725485
  -Hartree energ DENC   =     -7281.23125035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81354251
  PAW double counting   =      1739.65811843    -1743.85855286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.19261267
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99712643 eV

  energy without entropy =      -40.99712643  energy(sigma->0) =      -40.99712643


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




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


    POTLOK:  cpu time    0.0631: real time    0.0636
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.1976: real time    0.1981
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0521: real time    0.0523
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.3178: real time    0.3189

 eigenvalue-minimisations  :   354
 total energy-change (2. order) :-0.2325689E-06  (-0.2681158E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6702675 magnetization 

 Broyden mixing:
  rms(total) = 0.36859E-05    rms(broyden)= 0.36858E-05
  rms(prec ) = 0.45056E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5109
  8.9533  7.1072  5.4117  3.8409  2.9964  2.5063  2.5063  1.8900  1.8900  1.2294
  1.2294  1.2426  1.0551  1.0551  1.0692  0.9843  0.9843  0.9160  0.8397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.45975739
  Ewald energy   TEWEN  =      6586.97725485
  -Hartree energ DENC   =     -7281.23192896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81354096
  PAW double counting   =      1739.65335457    -1743.85379521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.19192655
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99712666 eV

  energy without entropy =      -40.99712666  energy(sigma->0) =      -40.99712666


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




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


    POTLOK:  cpu time    0.0612: real time    0.0616
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1929: real time    0.1933
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0521: real time    0.0523
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.3123: real time    0.3134

 eigenvalue-minimisations  :   324
 total energy-change (2. order) :-0.1778596E-06  (-0.1366516E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6702674 magnetization 

 Broyden mixing:
  rms(total) = 0.24474E-05    rms(broyden)= 0.24474E-05
  rms(prec ) = 0.27226E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4826
  9.1075  7.2064  5.5910  3.9862  2.8730  2.7850  2.4261  1.9499  1.8952  1.2866
  1.2866  1.2056  1.2056  1.0673  1.0673  1.0399  0.9526  0.9233  0.9233  0.8732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.45975739
  Ewald energy   TEWEN  =      6586.97725485
  -Hartree energ DENC   =     -7281.23246203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81354514
  PAW double counting   =      1739.65111172    -1743.85155505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.19139514
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99712684 eV

  energy without entropy =      -40.99712684  energy(sigma->0) =      -40.99712684


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




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


    POTLOK:  cpu time    0.0612: real time    0.0617
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2021: real time    0.2026
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0521: real time    0.0523
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.3218: real time    0.3230

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.3690343E-07  (-0.8784719E-11)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6702673 magnetization 

 Broyden mixing:
  rms(total) = 0.21265E-05    rms(broyden)= 0.21265E-05
  rms(prec ) = 0.22793E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5543
  9.2084  7.4532  6.1188  4.4229  3.3951  2.6848  2.4528  2.4528  1.8593  1.8593
  1.3720  1.2322  1.2322  1.0603  1.0603  1.1127  1.0107  0.9365  0.9365  0.9004
  0.8801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.45975739
  Ewald energy   TEWEN  =      6586.97725485
  -Hartree energ DENC   =     -7281.23250476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81354360
  PAW double counting   =      1739.65028318    -1743.85072587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.19135154
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99712688 eV

  energy without entropy =      -40.99712688  energy(sigma->0) =      -40.99712688


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




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


    POTLOK:  cpu time    0.0616: real time    0.0620
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.1824: real time    0.1829
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0520: real time    0.0522
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.3025: real time    0.3035

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.3394780E-07  (-0.1766295E-10)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6702672 magnetization 

 Broyden mixing:
  rms(total) = 0.47049E-06    rms(broyden)= 0.47045E-06
  rms(prec ) = 0.55254E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5525
  9.2812  7.6689  6.4170  4.6394  3.5046  2.8749  2.5298  2.3808  1.8926  1.6987
  1.6987  1.2329  1.2329  1.2797  1.0665  1.0665  1.0497  1.0112  0.9140  0.9140
  0.9005  0.9005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.45975739
  Ewald energy   TEWEN  =      6586.97725485
  -Hartree energ DENC   =     -7281.23256683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81354325
  PAW double counting   =      1739.65168438    -1743.85212579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.19129043
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99712691 eV

  energy without entropy =      -40.99712691  energy(sigma->0) =      -40.99712691


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




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


    POTLOK:  cpu time    0.0614: real time    0.0618
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2024: real time    0.2029
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2655: real time    0.2664

 eigenvalue-minimisations  :   354
 total energy-change (2. order) :-0.4009735E-08  (-0.1972771E-11)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6702672 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.45975739
  Ewald energy   TEWEN  =      6586.97725485
  -Hartree energ DENC   =     -7281.23259170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81354322
  PAW double counting   =      1739.65192285    -1743.85236432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.19126549
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99712692 eV

  energy without entropy =      -40.99712692  energy(sigma->0) =      -40.99712692


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




 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 -61.0426       2 -61.0426       3 -42.1419       4 -42.1419       5 -73.7330
       6 -73.7330
 
 
 
 E-fermi :  -5.3560     XC(G=0):  -1.8926     alpha+bet : -1.5577


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.8760      2.00000
      2     -21.9437      2.00000
      3     -18.6009      2.00000
      4     -15.2458      2.00000
      5     -11.1490      2.00000
      6     -10.8151      2.00000
      7      -7.4880      2.00000
      8      -7.4871      2.00000
      9      -6.4281      2.00000
     10      -6.2467      2.00000
     11      -0.9300      0.00000
     12       0.8187      0.00000
     13       0.9559      0.00000
     14       1.4975      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.4767      2.00000
      2     -23.4633      2.00000
      3     -16.4773      2.00000
      4     -14.8621      2.00000
      5     -12.0844      2.00000
      6     -10.4546      2.00000
      7      -9.2909      2.00000
      8      -8.1721      2.00000
      9      -6.0481      2.00000
     10      -5.6887      2.00000
     11      -0.5340      0.00000
     12       0.7489      0.00000
     13       1.3219      0.00000
     14       2.0030      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.3004      2.00000
      2     -25.3004      2.00000
      3     -13.9149      2.00000
      4     -13.9149      2.00000
      5     -12.6250      2.00000
      6     -12.6250      2.00000
      7      -9.4568      2.00000
      8      -9.4568      2.00000
      9      -5.5326      2.00000
     10      -5.5326      2.00000
     11       0.2755      0.00000
     12       0.2755      0.00000
     13       1.9081      0.00000
     14       1.9081      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -26.4849      2.00000
      2     -21.6375      2.00000
      3     -18.3126      2.00000
      4     -14.8699      2.00000
      5     -12.5649      2.00000
      6     -10.8105      2.00000
      7      -9.2018      2.00000
      8      -8.2376      2.00000
      9      -6.1878      2.00000
     10      -6.0487      2.00000
     11      -0.5399      0.00000
     12       1.3139      0.00000
     13       2.0012      0.00000
     14       2.3355      0.00000

 k-point     5 :       0.2500    0.1429    0.0000
  band No.  band energies     occupation 
      1     -26.0888      2.00000
      2     -23.1138      2.00000
      3     -16.3312      2.00000
      4     -14.5029      2.00000
      5     -12.2017      2.00000
      6     -11.6303      2.00000
      7     -10.5343      2.00000
      8      -8.8144      2.00000
      9      -5.8115      2.00000
     10      -5.6544      2.00000
     11      -0.1957      0.00000
     12       1.6872      0.00000
     13       1.7782      0.00000
     14       2.3345      0.00000

 k-point     6 :       0.5000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -24.9238      2.00000
      2     -24.9238      2.00000
      3     -13.7847      2.00000
      4     -13.7847      2.00000
      5     -12.7143      2.00000
      6     -12.7143      2.00000
      7     -10.7051      2.00000
      8     -10.7051      2.00000
      9      -5.4121      2.00000
     10      -5.4121      2.00000
     11       0.6341      0.00000
     12       0.6341      0.00000
     13       3.0406      0.00000
     14       3.0406      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -25.3317      2.00000
      2     -20.9367      2.00000
      3     -17.7905      2.00000
      4     -14.9601      2.00000
      5     -13.8933      2.00000
      6     -12.1600      2.00000
      7     -10.3455      2.00000
      8     -10.1625      2.00000
      9      -6.1928      2.00000
     10      -5.4960      2.00000
     11       0.3719      0.00000
     12       2.5747      0.00000
     13       2.6381      0.00000
     14       3.2443      0.00000

 k-point     8 :       0.2500    0.2857    0.0000
  band No.  band energies     occupation 
      1     -24.9490      2.00000
      2     -22.1639      2.00000
      3     -16.8708      2.00000
      4     -14.0097      2.00000
      5     -13.7689      2.00000
      6     -13.0082      2.00000
      7     -11.0418      2.00000
      8      -9.7401      2.00000
      9      -5.8642      2.00000
     10      -5.4764      2.00000
     11       0.4147      0.00000
     12       1.9967      0.00000
     13       2.6256      0.00000
     14       3.3569      0.00000

 k-point     9 :       0.5000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -23.8349      2.00000
      2     -23.8349      2.00000
      3     -15.4793      2.00000
      4     -15.4793      2.00000
      5     -12.3527      2.00000
      6     -12.3527      2.00000
      7     -11.1624      2.00000
      8     -11.1624      2.00000
      9      -5.4986      2.00000
     10      -5.4986      2.00000
     11       1.1202      0.00000
     12       1.1202      0.00000
     13       3.0845      0.00000
     14       3.0845      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -23.5082      2.00000
      2     -21.4401      2.00000
      3     -17.3981      2.00000
      4     -15.3606      2.00000
      5     -14.5538      2.00000
      6     -12.5576      2.00000
      7     -11.9696      2.00000
      8     -10.6018      2.00000
      9      -6.0636      2.00000
     10      -5.4854      2.00000
     11       1.6367      0.00000
     12       2.7314      0.00000
     13       4.3388      0.00000
     14       4.3782      0.00000

 k-point    11 :       0.2500    0.4286    0.0000
  band No.  band energies     occupation 
      1     -23.1811      2.00000
      2     -21.5738      2.00000
      3     -18.2277      2.00000
      4     -16.6305      2.00000
      5     -12.9007      2.00000
      6     -11.9117      2.00000
      7     -11.1686      2.00000
      8     -10.7612      2.00000
      9      -6.1754      2.00000
     10      -5.7139      2.00000
     11       1.2776      0.00000
     12       2.4998      0.00000
     13       3.0919      0.00000
     14       4.7013      0.00000

 k-point    12 :       0.5000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -22.3296      2.00000
      2     -22.3296      2.00000
      3     -18.0656      2.00000
      4     -18.0656      2.00000
      5     -11.3620      2.00000
      6     -11.3620      2.00000
      7     -10.8506      2.00000
      8     -10.8506      2.00000
      9      -6.0966      2.00000
     10      -6.0966      2.00000
     11       1.0423      0.00000
     12       1.0423      0.00000
     13       3.3093      0.00000
     14       3.3093      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
 10.378  13.805  -0.000  -0.004   0.000   0.000   0.013  -0.000
 13.805  18.363  -0.000  -0.006   0.000   0.000   0.016  -0.000
 -0.000  -0.000  -4.506  -0.000   0.000   8.825   0.000  -0.000
 -0.004  -0.006  -0.000  -4.499   0.000   0.000   8.811  -0.000
  0.000   0.000   0.000   0.000  -4.506  -0.000  -0.000   8.825
  0.000   0.000   8.825   0.000  -0.000 -19.428  -0.000   0.000
  0.013   0.016   0.000   8.811  -0.000  -0.000 -19.402   0.000
 -0.000  -0.000  -0.000  -0.000   8.825   0.000   0.000 -19.428
 total augmentation occupancy for first ion, spin component:           1
  7.274  -3.217   0.000  -0.078  -0.000   0.000  -0.034  -0.000
 -3.217   1.523   0.000   0.125   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   0.125  -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    0.0519: real time    0.0520
    FORLOC:  cpu time    0.0067: real time    0.0067
    FORNL :  cpu time    0.0110: real time    0.0113
    STRESS:  cpu time    0.1127: real time    0.1131
    FORCOR:  cpu time    0.0700: real time    0.0702
    FORHAR:  cpu time    0.0195: real time    0.0196
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.41936

 E6    (eV) :    -0.3039
 E8    (eV) :    -0.1155
 % E8        : 27.53
    FORVDW:  cpu time    0.0251: real time    0.0269

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.45976     6.45976     6.45976
  Ewald    7236.45197  7236.42172 -7885.89674     0.00000    -0.00000     0.02535
  Hartree  7220.76057  7220.74895 -7160.27689    -0.00000     0.00000     0.00591
  E(xc)     -79.30357   -79.30365   -80.31950    -0.00000     0.00000     0.00011
  Local  -14678.56446-14678.53811 14786.59534    -0.00000     0.00000    -0.02946
  n-local   -34.93007   -34.92989   -43.21188     0.18838     0.11733    -0.00069
  augment     1.15336     1.15363     2.45149    -0.00000    -0.00000     0.00001
  Kinetic   327.36326   327.36386   373.39509    -2.05259    -1.02391     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42029    -0.42029    -0.04554    -0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.02947    -1.04401    -0.84887     0.00000     0.00000     0.00123
  in kB      -5.98282    -6.06733    -4.93323     0.00000     0.00000     0.00716
  external pressure =       -5.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      275.69
      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 28.000000000     0.000000000  0.000000000  0.035714286

  length of vectors
     4.129367352  2.384390116 28.000000000     0.242167847  0.419394458  0.035714286


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.286E-01 -.145E-08 -.119E+03   0.243E-01 0.334E-07 0.123E+03   0.441E-02 -.277E-16 -.469E+01   -.976E-08 -.391E-14 0.841E-06
   -.286E-01 -.264E-07 -.119E+03   0.244E-01 -.334E-07 0.123E+03   0.441E-02 -.189E-16 -.469E+01   -.976E-08 -.735E-15 0.841E-06
   -.408E-04 -.360E-10 -.157E+03   0.163E-03 0.947E-09 0.163E+03   0.187E-03 -.101E-18 -.508E+01   0.153E-08 -.310E-15 0.228E-06
   -.320E-04 -.107E-07 -.157E+03   0.162E-03 -.947E-09 0.163E+03   0.187E-03 -.255E-18 -.508E+01   0.153E-08 -.892E-16 0.228E-06
   0.239E-01 -.829E-09 0.254E+03   -.245E-01 0.349E-07 -.285E+03   0.271E-03 0.372E-17 0.316E+02   -.169E-06 0.311E-14 -.158E-05
   0.239E-01 -.834E-07 0.254E+03   -.245E-01 -.349E-07 -.285E+03   0.271E-03 0.365E-17 0.316E+02   -.169E-06 0.855E-14 -.158E-05
 -----------------------------------------------------------------------------------------------
   -.950E-02 -.123E-06 -.436E+02   -.434E-15 -.102E-13 -.568E-13   0.973E-02 -.395E-16 0.436E+02   -.355E-06 0.661E-14 -.102E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.56291      0.00000      1.68468         0.000138      0.000000     -0.748835
      1.49823      1.19220      1.68468         0.000138      0.000000     -0.748835
      3.56289      0.00000      2.81873         0.000274     -0.000000     -0.003634
      1.49821      1.19220      2.81873         0.000274     -0.000000     -0.003634
      2.18645      0.00000      1.17515        -0.000412      0.000000      0.752468
      0.12176      1.19220      1.17515        -0.000412     -0.000000      0.752468
 -----------------------------------------------------------------------------------
    total drift:                                0.000235     -0.000000     -0.000462


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.41648769 eV

  energy  without entropy=      -41.41648769  energy(sigma->0) =      -41.41648769
  enthalpy is  TOTEN    =       -41.41631562 eV   P V=        0.00017207



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


    POTLOK:  cpu time    0.0643: real time    0.0645


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


     LOOP+:  cpu time    9.7365: real time    9.7845
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    51611. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       4276. kBytes
   fftplans  :       5312. kBytes
   grid      :       9615. kBytes
   one-center:          3. kBytes
   wavefun   :       2405. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       10.603
                            User time (sec):       10.329
                          System time (sec):        0.273
                         Elapsed time (sec):       10.697
  
                   Maximum memory used (kb):       91740.
                   Average memory used (kb):           0.
  
                          Minor page faults:        31285
                          Major page faults:            0
                 Voluntary context switches:         2498
