 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  19:01:46
 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  0.065-   3 1.13   5 1.47   6 1.47   6 1.47
   2  0.363  0.500  0.065-   4 1.13   6 1.47   5 1.47   5 1.47
   3  0.863  0.000  0.108-   1 1.13
   4  0.363  0.500  0.108-   2 1.13
   5  0.529  0.000  0.045-   1 1.47   2 1.47   2 1.47
   6  0.029  0.500  0.045-   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  =    10.9042559054
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -2.3843901157,   0.0000000000)
 A2 = (  -4.1293673515,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -26.0000000000)


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  =    10.9042559054
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -26.0000000000)
 
   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  =    10.9042559054
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -26.0000000000)
 
   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 = 230400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11273
   dimension x,y,z NGX =    40 NGY =   24 NGZ =  240
   dimension x,y,z NGXF=    80 NGYF=   48 NGZF=  480
   support grid    NGXF=    80 NGYF=   48 NGZF=  480
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.10, 16.73, 15.35 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.21, 33.47, 30.69 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 59.96*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.               =      42.67       287.93
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.699853  1.322530  6.664053  0.489794
  Thomas-Fermi vector in A             =   1.783846
 
 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 :      256.00
      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 26.000000000     0.000000000  0.000000000  0.038461538

  length of vectors
     4.129367352  2.384390116 26.000000000     0.242167847  0.419394458  0.038461538


 
 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  0.06479556
   0.36282268  0.50000000  0.06479556
   0.86281849  0.00000000  0.10841271
   0.36281846  0.50000000  0.10841271
   0.52948679  0.00000000  0.04519790
   0.02948679  0.50000000  0.04519790
 
 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:   13163
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:   13245
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:   13216
 k-point  4 :   0.0000 0.1429 0.0000  plane waves:   13203
 k-point  5 :   0.2500 0.1429 0.0000  plane waves:   13214
 k-point  6 :   0.5000 0.1429 0.0000  plane waves:   13152
 k-point  7 :   0.0000 0.2857 0.0000  plane waves:   13147
 k-point  8 :   0.2500 0.2857 0.0000  plane waves:   13147
 k-point  9 :   0.5000 0.2857 0.0000  plane waves:   13154
 k-point 10 :   0.0000 0.4286 0.0000  plane waves:   13153
 k-point 11 :   0.2500 0.4286 0.0000  plane waves:   13078
 k-point 12 :   0.5000 0.4286 0.0000  plane waves:   12988

 maximum and minimum number of plane-waves per node :      1686     1603

 maximum number of plane-waves:     13245
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    5   IZMAX=   59
   IXMIN=  -10   IYMIN=   -5   IZMIN=  -59


 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    49599. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       4041. kBytes
   fftplans  :       4732. kBytes
   grid      :       8549. kBytes
   one-center:          3. kBytes
   wavefun   :       2274. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 11   NGZ =119
  (NGX  = 80   NGY  = 48   NGZ  =480)
  gives a total of  24871 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          741 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.279
 Maximum number of real-space cells 4x 6x 1
 Maximum number of reciprocal cells 2x 1x10

    FEWALD:  cpu time    0.0014: real time    0.0014


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


    POTLOK:  cpu time    0.0628: real time    0.0653
    SETDIJ:  cpu time    0.0007: real time    0.0008
     EDDAV:  cpu time    0.1678: real time    0.1705
       DOS:  cpu time    0.0005: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.2318: real time    0.2373

 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.2237387E+03  (-0.9009924E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.95666180
  Ewald energy   TEWEN  =      5976.77530400
  -Hartree energ DENC   =     -6621.83400466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36775123
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00040299
  eigenvalues    EBANDS =       -55.36469987
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       223.73869041 eV

  energy without entropy =      223.73909340  energy(sigma->0) =      223.73889190


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




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


     EDDAV:  cpu time    0.2396: real time    0.2402
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2397: real time    0.2403

 eigenvalue-minimisations  :   594
 total energy-change (2. order) :-0.2293878E+03  (-0.2085986E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.95666180
  Ewald energy   TEWEN  =      5976.77530400
  -Hartree energ DENC   =     -6621.83400466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36775123
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -284.75286155
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.64906828 eV

  energy without entropy =       -5.64906828  energy(sigma->0) =       -5.64906828


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




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


     EDDAV:  cpu time    0.1747: real time    0.1753
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1749: real time    0.1755

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3624621E+02  (-0.3617729E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.95666180
  Ewald energy   TEWEN  =      5976.77530400
  -Hartree energ DENC   =     -6621.83400466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36775123
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -320.99907259
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.89527931 eV

  energy without entropy =      -41.89527931  energy(sigma->0) =      -41.89527931


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




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


     EDDAV:  cpu time    0.2045: real time    0.2054
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2046: real time    0.2055

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.1134167E+01  (-0.1130188E+01)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.95666180
  Ewald energy   TEWEN  =      5976.77530400
  -Hartree energ DENC   =     -6621.83400466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36775123
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -322.13323924
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.02944597 eV

  energy without entropy =      -43.02944597  energy(sigma->0) =      -43.02944597


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




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


     EDDAV:  cpu time    0.1974: real time    0.1981
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0504: real time    0.0508
    MIXING:  cpu time    0.0034: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.2514: real time    0.2528

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.2060399E-01  (-0.2058124E-01)
 number of electron      20.0000000 magnetization 
 augmentation part        0.7578412 magnetization 

 Broyden mixing:
  rms(total) = 0.10290E+01    rms(broyden)= 0.10290E+01
  rms(prec ) = 0.10675E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.95666180
  Ewald energy   TEWEN  =      5976.77530400
  -Hartree energ DENC   =     -6621.83400466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36775123
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -322.15384324
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.05004996 eV

  energy without entropy =      -43.05004996  energy(sigma->0) =      -43.05004996


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




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


    POTLOK:  cpu time    0.0501: real time    0.0504
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2236: real time    0.2242
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0512: real time    0.0513
    MIXING:  cpu time    0.0033: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.3299: real time    0.3313

 eigenvalue-minimisations  :   512
 total energy-change (2. order) : 0.1670846E+01  (-0.3645264E+00)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6843262 magnetization 

 Broyden mixing:
  rms(total) = 0.54907E+00    rms(broyden)= 0.54907E+00
  rms(prec ) = 0.56336E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6179
  1.6179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.95666180
  Ewald energy   TEWEN  =      5976.77530400
  -Hartree energ DENC   =     -6645.51790129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.63215385
  PAW double counting   =       989.44430562     -993.35055980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -297.69578472
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.37920426 eV

  energy without entropy =      -41.37920426  energy(sigma->0) =      -41.37920426


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




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


    POTLOK:  cpu time    0.0506: real time    0.0509
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.1996: real time    0.2004
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0495: real time    0.0496
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.3047: real time    0.3058

 eigenvalue-minimisations  :   474
 total energy-change (2. order) : 0.3494491E+00  (-0.8616568E-01)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6721417 magnetization 

 Broyden mixing:
  rms(total) = 0.21903E+00    rms(broyden)= 0.21903E+00
  rms(prec ) = 0.22292E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6999
  1.1376  2.2622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.95666180
  Ewald energy   TEWEN  =      5976.77530400
  -Hartree energ DENC   =     -6661.33396568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.49532581
  PAW double counting   =      1419.33158275    -1423.46646096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -282.16481918
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.02975519 eV

  energy without entropy =      -41.02975519  energy(sigma->0) =      -41.02975519


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




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


    POTLOK:  cpu time    0.0503: real time    0.0507
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2052: real time    0.2057
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0492: real time    0.0493
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.3094: real time    0.3104

 eigenvalue-minimisations  :   488
 total energy-change (2. order) : 0.2787560E-01  (-0.8081593E-02)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6722540 magnetization 

 Broyden mixing:
  rms(total) = 0.61318E-01    rms(broyden)= 0.61317E-01
  rms(prec ) = 0.63923E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6875
  2.4185  1.1324  1.5115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.95666180
  Ewald energy   TEWEN  =      5976.77530400
  -Hartree energ DENC   =     -6666.86262489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.78716855
  PAW double counting   =      1681.03718002    -1685.24908435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -276.82310100
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00187960 eV

  energy without entropy =      -41.00187960  energy(sigma->0) =      -41.00187960


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




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


    POTLOK:  cpu time    0.0496: real time    0.0500
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2205: real time    0.2211
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0494: real time    0.0495
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.3242: real time    0.3253

 eigenvalue-minimisations  :   530
 total energy-change (2. order) : 0.4554054E-02  (-0.1478166E-02)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6703474 magnetization 

 Broyden mixing:
  rms(total) = 0.15269E-01    rms(broyden)= 0.15268E-01
  rms(prec ) = 0.18478E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6085
  2.4847  1.8732  1.0381  1.0381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.95666180
  Ewald energy   TEWEN  =      5976.77530400
  -Hartree energ DENC   =     -6668.25526783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80748584
  PAW double counting   =      1735.21063280    -1739.41939295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -275.44936547
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99732554 eV

  energy without entropy =      -40.99732554  energy(sigma->0) =      -40.99732554


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




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


    POTLOK:  cpu time    0.2038: real time    0.2072
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.2029: real time    0.2035
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0492: real time    0.0493
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.4596: real time    0.4637

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.6004798E-03  (-0.1296616E-03)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6710137 magnetization 

 Broyden mixing:
  rms(total) = 0.61743E-02    rms(broyden)= 0.61743E-02
  rms(prec ) = 0.10215E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6432
  2.2391  2.2391  1.0686  1.0686  1.6006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.95666180
  Ewald energy   TEWEN  =      5976.77530400
  -Hartree energ DENC   =     -6669.11381191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80143450
  PAW double counting   =      1744.40704879    -1748.61056674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -274.58941177
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99672506 eV

  energy without entropy =      -40.99672506  energy(sigma->0) =      -40.99672506


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




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


    POTLOK:  cpu time    0.0502: real time    0.0505
    SETDIJ:  cpu time    0.0009: real time    0.0028
     EDDAV:  cpu time    0.1957: real time    0.1962
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0491: real time    0.0492
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.2990: real time    0.3019

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.4114589E-04  (-0.2092027E-03)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6708600 magnetization 

 Broyden mixing:
  rms(total) = 0.50467E-02    rms(broyden)= 0.50467E-02
  rms(prec ) = 0.68880E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6857
  2.8298  2.5920  1.5705  1.0861  1.0179  1.0179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.95666180
  Ewald energy   TEWEN  =      5976.77530400
  -Hartree energ DENC   =     -6670.85150414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80712072
  PAW double counting   =      1740.12065318    -1744.32305339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.85848236
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99668392 eV

  energy without entropy =      -40.99668392  energy(sigma->0) =      -40.99668392


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




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


    POTLOK:  cpu time    0.0563: real time    0.0567
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.2029: real time    0.2033
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0503: real time    0.0504
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.3163: real time    0.3173

 eigenvalue-minimisations  :   470
 total energy-change (2. order) :-0.1290680E-03  (-0.3895829E-04)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6704451 magnetization 

 Broyden mixing:
  rms(total) = 0.27793E-02    rms(broyden)= 0.27793E-02
  rms(prec ) = 0.40303E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8685
  3.2683  2.8182  2.1569  1.7500  0.9727  1.0566  1.0566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.95666180
  Ewald energy   TEWEN  =      5976.77530400
  -Hartree energ DENC   =     -6671.76486247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81142856
  PAW double counting   =      1741.62980115    -1745.83072997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -271.95103233
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99681299 eV

  energy without entropy =      -40.99681299  energy(sigma->0) =      -40.99681299


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




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


    POTLOK:  cpu time    0.0509: real time    0.0512
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1790: real time    0.1794
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0492: real time    0.0493
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.2836: real time    0.2846

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.6260572E-03  (-0.2669893E-04)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6703179 magnetization 

 Broyden mixing:
  rms(total) = 0.19674E-02    rms(broyden)= 0.19674E-02
  rms(prec ) = 0.24650E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8779
  4.4147  2.5844  2.1459  0.9552  1.3387  1.3387  1.1229  1.1229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.95666180
  Ewald energy   TEWEN  =      5976.77530400
  -Hartree energ DENC   =     -6672.69636186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81360510
  PAW double counting   =      1739.56052008    -1743.76038696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -271.02339748
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99743904 eV

  energy without entropy =      -40.99743904  energy(sigma->0) =      -40.99743904


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




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


    POTLOK:  cpu time    0.0504: real time    0.0508
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1900: real time    0.1904
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0490: real time    0.0491
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.2944: real time    0.2954

 eigenvalue-minimisations  :   438
 total energy-change (2. order) :-0.2308536E-03  (-0.8142384E-05)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6702807 magnetization 

 Broyden mixing:
  rms(total) = 0.99548E-03    rms(broyden)= 0.99547E-03
  rms(prec ) = 0.13834E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1012
  5.8717  2.9001  2.4967  1.9825  1.2227  1.2227  1.0006  1.1071  1.1071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.95666180
  Ewald energy   TEWEN  =      5976.77530400
  -Hartree energ DENC   =     -6673.11531649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81499808
  PAW double counting   =      1739.29114434    -1743.49178910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.60528880
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99766990 eV

  energy without entropy =      -40.99766990  energy(sigma->0) =      -40.99766990


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




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


    POTLOK:  cpu time    0.0510: real time    0.0514
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1895: real time    0.1900
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0491: real time    0.0492
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.2946: real time    0.2955

 eigenvalue-minimisations  :   438
 total energy-change (2. order) :-0.2759258E-03  (-0.3661355E-05)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6703644 magnetization 

 Broyden mixing:
  rms(total) = 0.54552E-03    rms(broyden)= 0.54552E-03
  rms(prec ) = 0.72162E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0925
  6.1897  3.2377  2.5144  2.0191  1.5800  1.1599  1.1599  0.9636  1.0503  1.0503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.95666180
  Ewald energy   TEWEN  =      5976.77530400
  -Hartree energ DENC   =     -6673.41271897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81329168
  PAW double counting   =      1739.69738228    -1743.89809091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.30639198
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99794582 eV

  energy without entropy =      -40.99794582  energy(sigma->0) =      -40.99794582


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




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


    POTLOK:  cpu time    0.0511: real time    0.0515
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.1934: real time    0.1940
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0492: real time    0.0493
    MIXING:  cpu time    0.0038: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.2995: real time    0.3006

 eigenvalue-minimisations  :   446
 total energy-change (2. order) :-0.9001168E-04  (-0.5946890E-06)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6703091 magnetization 

 Broyden mixing:
  rms(total) = 0.33144E-03    rms(broyden)= 0.33144E-03
  rms(prec ) = 0.44704E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2935
  7.2951  4.0742  2.6259  2.6259  1.8935  1.3481  1.1695  1.1695  0.9496  1.0387
  1.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.95666180
  Ewald energy   TEWEN  =      5976.77530400
  -Hartree energ DENC   =     -6673.55207596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81398698
  PAW double counting   =      1739.81968727    -1744.02044029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.16777591
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99803583 eV

  energy without entropy =      -40.99803583  energy(sigma->0) =      -40.99803583


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




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


    POTLOK:  cpu time    0.0515: real time    0.0519
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1844: real time    0.1849
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0491: real time    0.0492
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.2902: real time    0.2912

 eigenvalue-minimisations  :   414
 total energy-change (2. order) :-0.8605404E-04  (-0.7395537E-06)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6703020 magnetization 

 Broyden mixing:
  rms(total) = 0.23194E-03    rms(broyden)= 0.23193E-03
  rms(prec ) = 0.26635E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2969
  7.3938  4.7746  2.8385  2.5158  1.9434  1.5683  1.2084  1.2084  1.0973  0.9792
  1.0178  1.0178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.95666180
  Ewald energy   TEWEN  =      5976.77530400
  -Hartree energ DENC   =     -6673.64393761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81414119
  PAW double counting   =      1739.76612030    -1743.96658867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.07643917
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99812189 eV

  energy without entropy =      -40.99812189  energy(sigma->0) =      -40.99812189


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




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


    POTLOK:  cpu time    0.0514: real time    0.0518
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1837: real time    0.1841
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0493: real time    0.0494
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.2895: real time    0.2904

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.2575064E-04  (-0.1552717E-06)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6703077 magnetization 

 Broyden mixing:
  rms(total) = 0.11151E-03    rms(broyden)= 0.11151E-03
  rms(prec ) = 0.13553E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3740
  7.7661  5.4791  3.0414  2.5654  2.5654  1.8892  1.2168  1.2168  1.2162  1.0507
  1.0507  0.9455  0.8586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.95666180
  Ewald energy   TEWEN  =      5976.77530400
  -Hartree energ DENC   =     -6673.67268934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81423881
  PAW double counting   =      1739.80049558    -1744.00101400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.04776078
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99814764 eV

  energy without entropy =      -40.99814764  energy(sigma->0) =      -40.99814764


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




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


    POTLOK:  cpu time    0.0517: real time    0.0521
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2052: real time    0.2057
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0491: real time    0.0493
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3109: real time    0.3120

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1943954E-04  (-0.1715547E-06)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6703163 magnetization 

 Broyden mixing:
  rms(total) = 0.89889E-04    rms(broyden)= 0.89888E-04
  rms(prec ) = 0.99459E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3855
  8.2111  5.6491  3.3900  2.7154  2.3342  1.9593  1.5688  1.2499  1.2499  1.0615
  1.0615  1.0489  0.9938  0.9041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.95666180
  Ewald energy   TEWEN  =      5976.77530400
  -Hartree energ DENC   =     -6673.69225243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81420031
  PAW double counting   =      1739.73280889    -1743.93339113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.02811480
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99816708 eV

  energy without entropy =      -40.99816708  energy(sigma->0) =      -40.99816708


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




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


    POTLOK:  cpu time    0.0510: real time    0.0514
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1986: real time    0.1990
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0491: real time    0.0495
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.3041: real time    0.3053

 eigenvalue-minimisations  :   470
 total energy-change (2. order) :-0.5675280E-05  (-0.2945442E-07)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6703092 magnetization 

 Broyden mixing:
  rms(total) = 0.33815E-04    rms(broyden)= 0.33815E-04
  rms(prec ) = 0.40647E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4456
  8.6644  6.0085  4.0790  2.8101  2.3820  2.3521  1.8109  1.2606  1.2606  1.1381
  1.0485  1.0485  0.9614  0.9296  0.9296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.95666180
  Ewald energy   TEWEN  =      5976.77530400
  -Hartree energ DENC   =     -6673.69981557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81422411
  PAW double counting   =      1739.70230300    -1743.90287055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.02059583
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99817275 eV

  energy without entropy =      -40.99817275  energy(sigma->0) =      -40.99817275


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




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


    POTLOK:  cpu time    0.0510: real time    0.0514
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1583: real time    0.1587
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0491: real time    0.0493
    MIXING:  cpu time    0.0037: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.2641: real time    0.2649

 eigenvalue-minimisations  :   324
 total energy-change (2. order) :-0.3019728E-05  (-0.1158660E-07)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6703102 magnetization 

 Broyden mixing:
  rms(total) = 0.15462E-04    rms(broyden)= 0.15462E-04
  rms(prec ) = 0.20076E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4665
  8.5700  6.5312  4.0584  3.1326  2.6091  2.2825  2.0712  1.5949  1.2624  1.2624
  1.0628  1.0628  1.0810  0.9688  0.9688  0.9458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.95666180
  Ewald energy   TEWEN  =      5976.77530400
  -Hartree energ DENC   =     -6673.70470669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81421467
  PAW double counting   =      1739.72991594    -1743.93047658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.01570519
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99817577 eV

  energy without entropy =      -40.99817577  energy(sigma->0) =      -40.99817577


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




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


    POTLOK:  cpu time    0.0510: real time    0.0514
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1639: real time    0.1644
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0490: real time    0.0492
    MIXING:  cpu time    0.0038: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.2694: real time    0.2704

 eigenvalue-minimisations  :   356
 total energy-change (2. order) :-0.1493383E-05  (-0.3339498E-08)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6703087 magnetization 

 Broyden mixing:
  rms(total) = 0.23037E-04    rms(broyden)= 0.23037E-04
  rms(prec ) = 0.24548E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4902
  8.7492  6.6695  4.6115  3.2065  2.8002  2.4826  2.1902  1.8831  1.2378  1.2378
  1.0480  1.0480  1.1330  1.1330  0.9243  0.9893  0.9893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.95666180
  Ewald energy   TEWEN  =      5976.77530400
  -Hartree energ DENC   =     -6673.70678722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81422785
  PAW double counting   =      1739.74424058    -1743.94479067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.01364988
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99817727 eV

  energy without entropy =      -40.99817727  energy(sigma->0) =      -40.99817727


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




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


    POTLOK:  cpu time    0.0512: real time    0.0515
    SETDIJ:  cpu time    0.0080: real time    0.0080
     EDDAV:  cpu time    0.1666: real time    0.1670
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0545: real time    0.0547
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.2856: real time    0.2865

 eigenvalue-minimisations  :   354
 total energy-change (2. order) :-0.5204454E-06  (-0.8259483E-09)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6703102 magnetization 

 Broyden mixing:
  rms(total) = 0.64124E-05    rms(broyden)= 0.64119E-05
  rms(prec ) = 0.73527E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4277
  8.8152  6.7651  4.8710  3.2785  2.7676  2.5360  2.1177  1.8781  1.2285  1.2285
  1.2430  1.0695  1.0695  1.0699  1.0699  0.9784  0.8561  0.8561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.95666180
  Ewald energy   TEWEN  =      5976.77530400
  -Hartree energ DENC   =     -6673.70811792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81422104
  PAW double counting   =      1739.74021936    -1743.94077286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.01230949
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99817779 eV

  energy without entropy =      -40.99817779  energy(sigma->0) =      -40.99817779


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




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


    POTLOK:  cpu time    0.0519: real time    0.0523
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1690: real time    0.1694
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0495: real time    0.0496
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.2760: real time    0.2768

 eigenvalue-minimisations  :   366
 total energy-change (2. order) :-0.1066419E-06  (-0.1091180E-09)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6703100 magnetization 

 Broyden mixing:
  rms(total) = 0.26794E-05    rms(broyden)= 0.26792E-05
  rms(prec ) = 0.37457E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4717
  8.9801  6.8766  5.3185  3.5648  2.8440  2.4322  2.2331  2.2331  1.8600  1.2256
  1.2256  1.3054  1.0351  1.0351  1.0334  1.0334  0.9650  0.8807  0.8807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.95666180
  Ewald energy   TEWEN  =      5976.77530400
  -Hartree energ DENC   =     -6673.70865512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81422435
  PAW double counting   =      1739.73740943    -1743.93796585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.01177278
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99817789 eV

  energy without entropy =      -40.99817789  energy(sigma->0) =      -40.99817789


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




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


    POTLOK:  cpu time    0.0510: real time    0.0514
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1578: real time    0.1582
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0491: real time    0.0492
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.2638: real time    0.2646

 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.1639705E-06  (-0.9486272E-10)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6703104 magnetization 

 Broyden mixing:
  rms(total) = 0.16493E-05    rms(broyden)= 0.16492E-05
  rms(prec ) = 0.20450E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4924
  9.1227  7.2747  5.7958  4.0222  3.0719  2.6335  2.4574  2.0212  1.7814  1.2838
  1.2838  1.1526  1.1526  1.0625  1.0625  1.0138  1.0138  0.9422  0.9422  0.7566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.95666180
  Ewald energy   TEWEN  =      5976.77530400
  -Hartree energ DENC   =     -6673.70900791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81422551
  PAW double counting   =      1739.73701808    -1743.93757494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.01142088
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99817806 eV

  energy without entropy =      -40.99817806  energy(sigma->0) =      -40.99817806


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




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


    POTLOK:  cpu time    0.0513: real time    0.0517
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1556: real time    0.1562
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0491: real time    0.0492
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.2621: real time    0.2632

 eigenvalue-minimisations  :   324
 total energy-change (2. order) :-0.3619562E-07  (-0.2648643E-10)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6703101 magnetization 

 Broyden mixing:
  rms(total) = 0.19523E-05    rms(broyden)= 0.19522E-05
  rms(prec ) = 0.20854E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4886
  9.1774  7.3205  5.9490  4.0532  3.1431  2.5185  2.5185  1.9493  1.9493  1.9714
  1.3846  1.2291  1.2291  1.0462  1.0462  1.1188  1.0245  0.9343  0.9579  0.9579
  0.7807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.95666180
  Ewald energy   TEWEN  =      5976.77530400
  -Hartree energ DENC   =     -6673.70931709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81422801
  PAW double counting   =      1739.73457693    -1743.93513527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.01111275
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99817809 eV

  energy without entropy =      -40.99817809  energy(sigma->0) =      -40.99817809


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




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


    POTLOK:  cpu time    0.0512: real time    0.0516
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1572: real time    0.1575
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0491: real time    0.0493
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.2635: real time    0.2644

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.1366084E-07  (-0.1094255E-10)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6703101 magnetization 

 Broyden mixing:
  rms(total) = 0.13984E-05    rms(broyden)= 0.13984E-05
  rms(prec ) = 0.14883E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5133
  9.2786  7.6273  6.2217  4.5043  3.4798  2.8676  2.5015  2.4291  1.8805  1.7157
  1.3355  1.3355  1.2234  1.2234  1.0417  1.0417  1.0194  1.0194  0.9610  0.9135
  0.9135  0.7594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.95666180
  Ewald energy   TEWEN  =      5976.77530400
  -Hartree energ DENC   =     -6673.70939706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81422794
  PAW double counting   =      1739.73587703    -1743.93643449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.01103360
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99817811 eV

  energy without entropy =      -40.99817811  energy(sigma->0) =      -40.99817811


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




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


    POTLOK:  cpu time    0.0514: real time    0.0518
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1509: real time    0.1513
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2040: real time    0.2048

 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.3579316E-08  (-0.7180796E-11)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6703101 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.95666180
  Ewald energy   TEWEN  =      5976.77530400
  -Hartree energ DENC   =     -6673.70941463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81422823
  PAW double counting   =      1739.73602467    -1743.93658159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.01101686
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.99817811 eV

  energy without entropy =      -40.99817811  energy(sigma->0) =      -40.99817811


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




 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 -60.9332       2 -60.9332       3 -42.0313       4 -42.0313       5 -73.6241
       6 -73.6241
 
 
 
 E-fermi :  -5.2440     XC(G=0):  -2.0343     alpha+bet : -1.6775


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.7670      2.00000
      2     -21.8348      2.00000
      3     -18.4920      2.00000
      4     -15.1361      2.00000
      5     -11.0392      2.00000
      6     -10.7062      2.00000
      7      -7.3791      2.00000
      8      -7.3782      2.00000
      9      -6.3186      2.00000
     10      -6.1385      2.00000
     11      -0.8043      0.00000
     12       0.9905      0.00000
     13       1.0654      0.00000
     14       1.7083      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.3678      2.00000
      2     -23.3543      2.00000
      3     -16.3683      2.00000
      4     -14.7524      2.00000
      5     -11.9747      2.00000
      6     -10.3456      2.00000
      7      -9.1820      2.00000
      8      -8.0632      2.00000
      9      -5.9388      2.00000
     10      -5.5804      2.00000
     11      -0.4097      0.00000
     12       0.8599      0.00000
     13       1.4905      0.00000
     14       2.2035      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.1915      2.00000
      2     -25.1915      2.00000
      3     -13.8051      2.00000
      4     -13.8051      2.00000
      5     -12.5161      2.00000
      6     -12.5161      2.00000
      7      -9.3479      2.00000
      8      -9.3479      2.00000
      9      -5.4239      2.00000
     10      -5.4239      2.00000
     11       0.3936      0.00000
     12       0.3936      0.00000
     13       2.0237      0.00000
     14       2.0237      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -26.3760      2.00000
      2     -21.5286      2.00000
      3     -18.2036      2.00000
      4     -14.7602      2.00000
      5     -12.4559      2.00000
      6     -10.7006      2.00000
      7      -9.0929      2.00000
      8      -8.1287      2.00000
      9      -6.0797      2.00000
     10      -5.9394      2.00000
     11      -0.4155      0.00000
     12       1.4830      0.00000
     13       2.2077      0.00000
     14       2.4458      0.00000

 k-point     5 :       0.2500    0.1429    0.0000
  band No.  band energies     occupation 
      1     -25.9799      2.00000
      2     -23.0048      2.00000
      3     -16.2221      2.00000
      4     -14.3932      2.00000
      5     -12.0925      2.00000
      6     -11.5209      2.00000
      7     -10.4254      2.00000
      8      -8.7055      2.00000
      9      -5.7024      2.00000
     10      -5.5462      2.00000
     11      -0.0731      0.00000
     12       1.8004      0.00000
     13       1.9384      0.00000
     14       2.4748      0.00000

 k-point     6 :       0.5000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -24.8149      2.00000
      2     -24.8149      2.00000
      3     -13.6750      2.00000
      4     -13.6750      2.00000
      5     -12.6054      2.00000
      6     -12.6054      2.00000
      7     -10.5962      2.00000
      8     -10.5962      2.00000
      9      -5.3035      2.00000
     10      -5.3035      2.00000
     11       0.7523      0.00000
     12       0.7523      0.00000
     13       3.1752      0.00000
     14       3.1752      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -25.2228      2.00000
      2     -20.8277      2.00000
      3     -17.6815      2.00000
      4     -14.8512      2.00000
      5     -13.7835      2.00000
      6     -12.0511      2.00000
      7     -10.2355      2.00000
      8     -10.0536      2.00000
      9      -6.0847      2.00000
     10      -5.3872      2.00000
     11       0.4916      0.00000
     12       2.6845      0.00000
     13       2.7836      0.00000
     14       3.3969      0.00000

 k-point     8 :       0.2500    0.2857    0.0000
  band No.  band energies     occupation 
      1     -24.8400      2.00000
      2     -22.0550      2.00000
      3     -16.7617      2.00000
      4     -13.9002      2.00000
      5     -13.6600      2.00000
      6     -12.8991      2.00000
      7     -10.9320      2.00000
      8      -9.6312      2.00000
      9      -5.7560      2.00000
     10      -5.3678      2.00000
     11       0.5309      0.00000
     12       2.1117      0.00000
     13       2.7380      0.00000
     14       3.5177      0.00000

 k-point     9 :       0.5000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -23.7260      2.00000
      2     -23.7260      2.00000
      3     -15.3702      2.00000
      4     -15.3702      2.00000
      5     -12.2431      2.00000
      6     -12.2431      2.00000
      7     -11.0535      2.00000
      8     -11.0535      2.00000
      9      -5.3902      2.00000
     10      -5.3902      2.00000
     11       1.2342      0.00000
     12       1.2342      0.00000
     13       3.1984      0.00000
     14       3.1984      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -23.3993      2.00000
      2     -21.3311      2.00000
      3     -17.2890      2.00000
      4     -15.2515      2.00000
      5     -14.4449      2.00000
      6     -12.4486      2.00000
      7     -11.8601      2.00000
      8     -10.4919      2.00000
      9      -5.9555      2.00000
     10      -5.3770      2.00000
     11       1.7519      0.00000
     12       2.8416      0.00000
     13       4.4503      0.00000
     14       4.4907      0.00000

 k-point    11 :       0.2500    0.4286    0.0000
  band No.  band energies     occupation 
      1     -23.0722      2.00000
      2     -21.4649      2.00000
      3     -18.1187      2.00000
      4     -16.5215      2.00000
      5     -12.7918      2.00000
      6     -11.8020      2.00000
      7     -11.0596      2.00000
      8     -10.6513      2.00000
      9      -6.0672      2.00000
     10      -5.6056      2.00000
     11       1.3895      0.00000
     12       2.6101      0.00000
     13       3.2055      0.00000
     14       4.8148      0.00000

 k-point    12 :       0.5000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -22.2207      2.00000
      2     -22.2207      2.00000
      3     -17.9567      2.00000
      4     -17.9567      2.00000
      5     -11.2522      2.00000
      6     -11.2522      2.00000
      7     -10.7417      2.00000
      8     -10.7417      2.00000
      9      -5.9883      2.00000
     10      -5.9883      2.00000
     11       1.1521      0.00000
     12       1.1521      0.00000
     13       3.4224      0.00000
     14       3.4224      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
 10.371  13.796  -0.000  -0.004   0.000   0.000   0.013  -0.000
 13.796  18.351  -0.000  -0.006   0.000   0.000   0.017  -0.000
 -0.000  -0.000  -4.500  -0.000   0.000   8.813   0.000  -0.000
 -0.004  -0.006  -0.000  -4.493   0.000   0.000   8.800  -0.000
  0.000   0.000   0.000   0.000  -4.500  -0.000  -0.000   8.813
  0.000   0.000   8.813   0.000  -0.000 -19.406  -0.000   0.000
  0.013   0.017   0.000   8.800  -0.000  -0.000 -19.379   0.000
 -0.000  -0.000  -0.000  -0.000   8.813   0.000   0.000 -19.406
 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    0.0448: real time    0.0449
    FORLOC:  cpu time    0.0060: real time    0.0060
    FORNL :  cpu time    0.0105: real time    0.0107
    STRESS:  cpu time    0.1070: real time    0.1075
    FORCOR:  cpu time    0.0576: real time    0.0578
    FORHAR:  cpu time    0.0166: real time    0.0168
    MIXING:  cpu time    0.0042: real time    0.0042
    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)   -0.41938

 E6    (eV) :    -0.3039
 E8    (eV) :    -0.1155
 % E8        : 27.53
    FORVDW:  cpu time    0.0246: real time    0.0266

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.95666     6.95666     6.95666
  Ewald    6626.24989  6626.21965 -7275.69477    -0.00000     0.00000     0.02535
  Hartree  6613.23553  6613.22392 -6552.74998    -0.00000     0.00000     0.00591
  E(xc)     -79.30430   -79.30438   -80.32015    -0.00000     0.00000     0.00011
  Local  -13461.33273-13461.30634 13568.36636    -0.00000     0.00000    -0.02947
  n-local   -34.93179   -34.93168   -43.21463     0.18840     0.11723    -0.00067
  augment     1.15341     1.15369     2.45177     0.00000     0.00000    -0.00004
  Kinetic   327.36613   327.36674   373.39921    -2.05252    -1.02366     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42031    -0.42031    -0.04562    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.02750    -1.04204    -0.85115     0.00000     0.00000     0.00118
  in kB      -6.43070    -6.52171    -5.32702     0.00000     0.00000     0.00738
  external pressure =       -6.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      256.00
      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 26.000000000     0.000000000  0.000000000  0.038461538

  length of vectors
     4.129367352  2.384390116 26.000000000     0.242167847  0.419394458  0.038461538


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.286E-01 -.145E-08 -.118E+03   0.243E-01 0.334E-07 0.122E+03   0.442E-02 -.384E-17 -.469E+01   -.985E-07 -.319E-14 -.140E-05
   -.286E-01 -.264E-07 -.118E+03   0.244E-01 -.334E-07 0.122E+03   0.442E-02 0.118E-16 -.469E+01   -.985E-07 0.104E-14 -.140E-05
   -.402E-04 -.360E-10 -.156E+03   0.163E-03 0.947E-09 0.161E+03   0.190E-03 -.107E-18 -.508E+01   -.117E-07 -.652E-16 0.736E-06
   -.313E-04 -.107E-07 -.156E+03   0.162E-03 -.947E-09 0.161E+03   0.190E-03 -.297E-18 -.508E+01   -.117E-07 0.366E-15 0.736E-06
   0.238E-01 -.829E-09 0.253E+03   -.245E-01 0.349E-07 -.283E+03   0.267E-03 -.218E-17 0.315E+02   -.117E-06 0.607E-14 -.555E-05
   0.238E-01 -.834E-07 0.253E+03   -.245E-01 -.349E-07 -.283E+03   0.267E-03 0.676E-18 0.315E+02   -.117E-06 0.118E-13 -.555E-05
 -----------------------------------------------------------------------------------------------
   -.957E-02 -.123E-06 -.435E+02   -.242E-14 -.363E-15 -.568E-13   0.975E-02 0.602E-17 0.435E+02   -.455E-06 0.160E-13 -.124E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.56291      0.00000      1.68468         0.000147      0.000000     -0.744324
      1.49823      1.19220      1.68468         0.000147      0.000000     -0.744324
      3.56289      0.00000      2.81873         0.000288     -0.000000     -0.005456
      1.49821      1.19220      2.81873         0.000288     -0.000000     -0.005456
      2.18645      0.00000      1.17515        -0.000435      0.000000      0.749780
      0.12176      1.19220      1.17515        -0.000435      0.000000      0.749780
 -----------------------------------------------------------------------------------
    total drift:                                0.000170     -0.000000      0.000321


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.41756047 eV

  energy  without entropy=      -41.41756047  energy(sigma->0) =      -41.41756047
  enthalpy is  TOTEN    =       -41.41740069 eV   P V=        0.00015978



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


    POTLOK:  cpu time    0.0543: real time    0.0545


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


     LOOP+:  cpu time    8.2324: real time    8.2798
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    49599. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       4041. kBytes
   fftplans  :       4732. kBytes
   grid      :       8549. kBytes
   one-center:          3. kBytes
   wavefun   :       2274. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        9.062
                            User time (sec):        8.774
                          System time (sec):        0.288
                         Elapsed time (sec):        9.150
  
                   Maximum memory used (kb):       88296.
                   Average memory used (kb):           0.
  
                          Minor page faults:        29011
                          Major page faults:            0
                 Voluntary context switches:         1461
