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


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.863  0.000  0.105-   3 1.13   5 1.47   6 1.47   6 1.47
   2  0.363  0.500  0.105-   4 1.13   6 1.47   5 1.47   5 1.47
   3  0.863  0.000  0.176-   1 1.13
   4  0.363  0.500  0.176-   2 1.13
   5  0.529  0.000  0.073-   1 1.47   2 1.47   2 1.47
   6  0.029  0.500  0.073-   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  =     6.7103113264
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -2.3843901157,   0.0000000000)
 A2 = (  -4.1293673515,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -16.0000000000)


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  =     6.7103113264
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -16.0000000000)
 
   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  =     6.7103113264
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -16.0000000000)
 
   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 = 144000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11447
   dimension x,y,z NGX =    40 NGY =   24 NGZ =  150
   dimension x,y,z NGXF=    80 NGYF=   48 NGZF=  300
   support grid    NGXF=    80 NGYF=   48 NGZF=  300
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.10, 16.73, 15.59 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.21, 33.47, 31.17 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

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

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.   9.52  5.50 36.90*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.               =      26.26       177.18
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.822794  1.554856  9.211012  0.676990
  Thomas-Fermi vector in A             =   1.934192
 
 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 :      157.54
      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 16.000000000     0.000000000  0.000000000  0.062500000

  length of vectors
     4.129367352  2.384390116 16.000000000     0.242167847  0.419394458  0.062500000


 
 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  0.10529278
   0.36282268  0.50000000  0.10529278
   0.86281849  0.00000000  0.17617065
   0.36281846  0.50000000  0.17617065
   0.52948679  0.00000000  0.07344659
   0.02948679  0.50000000  0.07344659
 
 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:    8121
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:    8153
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:    8108
 k-point  4 :   0.0000 0.1429 0.0000  plane waves:    8121
 k-point  5 :   0.2500 0.1429 0.0000  plane waves:    8122
 k-point  6 :   0.5000 0.1429 0.0000  plane waves:    8108
 k-point  7 :   0.0000 0.2857 0.0000  plane waves:    8109
 k-point  8 :   0.2500 0.2857 0.0000  plane waves:    8091
 k-point  9 :   0.5000 0.2857 0.0000  plane waves:    8090
 k-point 10 :   0.0000 0.4286 0.0000  plane waves:    8083
 k-point 11 :   0.2500 0.4286 0.0000  plane waves:    8056
 k-point 12 :   0.5000 0.4286 0.0000  plane waves:    8004

 maximum and minimum number of plane-waves per node :      1037      986

 maximum number of plane-waves:      8153
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    5   IZMAX=   36
   IXMIN=  -10   IYMIN=   -5   IZMIN=  -36


 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    42169. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2462. kBytes
   fftplans  :       2963. kBytes
   grid      :       5352. kBytes
   one-center:          3. kBytes
   wavefun   :       1389. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 11   NGZ = 73
  (NGX  = 80   NGY  = 48   NGZ  =300)
  gives a total of  15257 points

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


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


 Maximum index for augmentation-charges          748 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.328
 Maximum number of real-space cells 3x 6x 1
 Maximum number of reciprocal cells 2x 1x 7

    FEWALD:  cpu time    0.0013: real time    0.0013


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


    POTLOK:  cpu time    0.0355: real time    0.0382
    SETDIJ:  cpu time    0.0006: real time    0.0007
     EDDAV:  cpu time    0.1144: real time    0.1174
       DOS:  cpu time    0.0003: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.1508: real time    0.1568

 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.2007403E+03  (-0.1002745E+04)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.30457543
  Ewald energy   TEWEN  =      2934.79456732
  -Hartree energ DENC   =     -3605.54857067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36775509
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -57.01612642
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       200.74028165 eV

  energy without entropy =      200.74028165  energy(sigma->0) =      200.74028165


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




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


     EDDAV:  cpu time    0.1496: real time    0.1499
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1497: real time    0.1500

 eigenvalue-minimisations  :   516
 total energy-change (2. order) :-0.2164124E+03  (-0.2005285E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.30457543
  Ewald energy   TEWEN  =      2934.79456732
  -Hartree energ DENC   =     -3605.54857067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36775509
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -273.42852808
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.67212000 eV

  energy without entropy =      -15.67212000  energy(sigma->0) =      -15.67212000


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




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


     EDDAV:  cpu time    0.1183: real time    0.1188
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1185: real time    0.1189

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2678804E+02  (-0.2671101E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.30457543
  Ewald energy   TEWEN  =      2934.79456732
  -Hartree energ DENC   =     -3605.54857067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36775509
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -300.21656577
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.46015769 eV

  energy without entropy =      -42.46015769  energy(sigma->0) =      -42.46015769


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




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


     EDDAV:  cpu time    0.1334: real time    0.1339
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1336: real time    0.1340

 eigenvalue-minimisations  :   470
 total energy-change (2. order) :-0.5754289E+00  (-0.5731394E+00)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.30457543
  Ewald energy   TEWEN  =      2934.79456732
  -Hartree energ DENC   =     -3605.54857067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36775509
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -300.79199471
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.03558663 eV

  energy without entropy =      -43.03558663  energy(sigma->0) =      -43.03558663


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




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


     EDDAV:  cpu time    0.1371: real time    0.1376
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0298: real time    0.0301
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.1694: real time    0.1707

 eigenvalue-minimisations  :   490
 total energy-change (2. order) :-0.1467888E-01  (-0.1467189E-01)
 number of electron      20.0000002 magnetization 
 augmentation part        0.7581889 magnetization 

 Broyden mixing:
  rms(total) = 0.10294E+01    rms(broyden)= 0.10293E+01
  rms(prec ) = 0.11265E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.30457543
  Ewald energy   TEWEN  =      2934.79456732
  -Hartree energ DENC   =     -3605.54857067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.36775509
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -300.80667358
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.05026551 eV

  energy without entropy =      -43.05026551  energy(sigma->0) =      -43.05026551


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




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


    POTLOK:  cpu time    0.0304: real time    0.0307
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1378: real time    0.1382
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0289: real time    0.0289
    MIXING:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.2009: real time    0.2018

 eigenvalue-minimisations  :   494
 total energy-change (2. order) : 0.1658627E+01  (-0.3565943E+00)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6851466 magnetization 

 Broyden mixing:
  rms(total) = 0.54906E+00    rms(broyden)= 0.54906E+00
  rms(prec ) = 0.58588E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6186
  1.6186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.30457543
  Ewald energy   TEWEN  =      2934.79456732
  -Hartree energ DENC   =     -3628.65017308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.63278880
  PAW double counting   =       989.66990756     -993.57648252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -276.94343801
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.39163823 eV

  energy without entropy =      -41.39163823  energy(sigma->0) =      -41.39163823


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




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


    POTLOK:  cpu time    0.0308: real time    0.0310
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1243: real time    0.1246
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0289: real time    0.0290
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1881

 eigenvalue-minimisations  :   438
 total energy-change (2. order) : 0.3496434E+00  (-0.8244870E-01)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6729293 magnetization 

 Broyden mixing:
  rms(total) = 0.22186E+00    rms(broyden)= 0.22186E+00
  rms(prec ) = 0.23225E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7026
  1.1368  2.2683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.30457543
  Ewald energy   TEWEN  =      2934.79456732
  -Hartree energ DENC   =     -3643.83524047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.48844585
  PAW double counting   =      1415.23312474    -1419.36716268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.03692127
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.04199481 eV

  energy without entropy =      -41.04199481  energy(sigma->0) =      -41.04199481


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




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


    POTLOK:  cpu time    0.0322: real time    0.0325
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.1281: real time    0.1284
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0289: real time    0.0290
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.1920: real time    0.1927

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.2920329E-01  (-0.8224231E-02)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6725773 magnetization 

 Broyden mixing:
  rms(total) = 0.61778E-01    rms(broyden)= 0.61778E-01
  rms(prec ) = 0.68473E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6843
  2.4117  1.1271  1.5142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.30457543
  Ewald energy   TEWEN  =      2934.79456732
  -Hartree energ DENC   =     -3649.29146679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.79254057
  PAW double counting   =      1681.19235403    -1685.40605686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -256.77592150
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.01279152 eV

  energy without entropy =      -41.01279152  energy(sigma->0) =      -41.01279152


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




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


    POTLOK:  cpu time    0.0343: real time    0.0346
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1496: real time    0.1499
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0304: real time    0.0305
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.2186: real time    0.2193

 eigenvalue-minimisations  :   510
 total energy-change (2. order) : 0.4608227E-02  (-0.1400715E-02)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6708259 magnetization 

 Broyden mixing:
  rms(total) = 0.15071E-01    rms(broyden)= 0.15071E-01
  rms(prec ) = 0.22879E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6086
  2.4857  1.8706  1.0391  1.0391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.30457543
  Ewald energy   TEWEN  =      2934.79456732
  -Hartree energ DENC   =     -3650.51797740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81347732
  PAW double counting   =      1736.28591079    -1740.49602098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -255.56933205
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00818330 eV

  energy without entropy =      -41.00818330  energy(sigma->0) =      -41.00818330


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




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


    POTLOK:  cpu time    0.0315: real time    0.0317
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.1278: real time    0.1284
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0288: real time    0.0289
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.1920: real time    0.1929

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.7066716E-03  (-0.1258444E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6714529 magnetization 

 Broyden mixing:
  rms(total) = 0.63006E-02    rms(broyden)= 0.63006E-02
  rms(prec ) = 0.14732E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6497
  2.2672  2.2672  1.0654  1.0654  1.5835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.30457543
  Ewald energy   TEWEN  =      2934.79456732
  -Hartree energ DENC   =     -3651.30784669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.80925231
  PAW double counting   =      1746.40238204    -1750.60737296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -254.77965034
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00747662 eV

  energy without entropy =      -41.00747662  energy(sigma->0) =      -41.00747662


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




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


    POTLOK:  cpu time    0.0309: real time    0.0312
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1222: real time    0.1225
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0290: real time    0.0290
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.1855: real time    0.1862

 eigenvalue-minimisations  :   426
 total energy-change (2. order) : 0.2618838E-03  (-0.3292359E-03)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6712637 magnetization 

 Broyden mixing:
  rms(total) = 0.62720E-02    rms(broyden)= 0.62719E-02
  rms(prec ) = 0.91104E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6978
  2.9315  2.5385  1.5780  1.0810  1.0287  1.0287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.30457543
  Ewald energy   TEWEN  =      2934.79456732
  -Hartree energ DENC   =     -3653.27539799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81606047
  PAW double counting   =      1739.99885557    -1744.20182833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -252.82066347
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00721474 eV

  energy without entropy =      -41.00721474  energy(sigma->0) =      -41.00721474


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




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


    POTLOK:  cpu time    0.0304: real time    0.0306
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1324: real time    0.1327
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0289: real time    0.0290
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.1954: real time    0.1962

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.1595384E-04  (-0.3914217E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6707774 magnetization 

 Broyden mixing:
  rms(total) = 0.30229E-02    rms(broyden)= 0.30229E-02
  rms(prec ) = 0.52318E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8778
  3.0493  3.0493  2.1967  1.7829  0.9560  1.0553  1.0553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.30457543
  Ewald energy   TEWEN  =      2934.79456732
  -Hartree energ DENC   =     -3653.84960412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82016855
  PAW double counting   =      1742.39431003    -1746.59608866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -252.25177552
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00723069 eV

  energy without entropy =      -41.00723069  energy(sigma->0) =      -41.00723069


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




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


    POTLOK:  cpu time    0.0306: real time    0.0308
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1244: real time    0.1247
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0289: real time    0.0290
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.1875: real time    0.1882

 eigenvalue-minimisations  :   414
 total energy-change (2. order) :-0.5426611E-03  (-0.2800249E-04)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6707361 magnetization 

 Broyden mixing:
  rms(total) = 0.24250E-02    rms(broyden)= 0.24250E-02
  rms(prec ) = 0.33011E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8478
  4.2868  2.6080  2.1685  1.5416  0.9312  1.1128  1.0667  1.0667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.30457543
  Ewald energy   TEWEN  =      2934.79456732
  -Hartree energ DENC   =     -3654.51824360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82072227
  PAW double counting   =      1739.61173700    -1743.81238857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -251.58535949
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00777336 eV

  energy without entropy =      -41.00777336  energy(sigma->0) =      -41.00777336


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




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


    POTLOK:  cpu time    0.0306: real time    0.0309
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1289: real time    0.1292
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0309: real time    0.0310
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.1942: real time    0.1948

 eigenvalue-minimisations  :   438
 total energy-change (2. order) :-0.1109106E-03  (-0.7431390E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6706876 magnetization 

 Broyden mixing:
  rms(total) = 0.11763E-02    rms(broyden)= 0.11763E-02
  rms(prec ) = 0.19683E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0965
  5.8923  2.9111  2.4486  1.9476  1.2677  1.2677  0.9741  1.0796  1.0796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.30457543
  Ewald energy   TEWEN  =      2934.79456732
  -Hartree energ DENC   =     -3654.77221654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82229795
  PAW double counting   =      1739.69691068    -1743.89853955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -251.33209583
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00788427 eV

  energy without entropy =      -41.00788427  energy(sigma->0) =      -41.00788427


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




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


    POTLOK:  cpu time    0.0310: real time    0.0313
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1370: real time    0.1374
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0288: real time    0.0289
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.2005: real time    0.2012

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.2976369E-03  (-0.4652153E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6707952 magnetization 

 Broyden mixing:
  rms(total) = 0.60748E-03    rms(broyden)= 0.60748E-03
  rms(prec ) = 0.92968E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0975
  6.1567  3.2973  2.5313  2.0481  1.5955  1.1529  1.1529  0.9510  1.0445  1.0445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.30457543
  Ewald energy   TEWEN  =      2934.79456732
  -Hartree energ DENC   =     -3654.97702027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.81993813
  PAW double counting   =      1740.23281108    -1744.43470097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -251.12496889
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00818190 eV

  energy without entropy =      -41.00818190  energy(sigma->0) =      -41.00818190


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




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


    POTLOK:  cpu time    0.0308: real time    0.0310
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1394: real time    0.1397
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0289: real time    0.0289
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.2033: real time    0.2040

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.8658128E-04  (-0.1169527E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6707188 magnetization 

 Broyden mixing:
  rms(total) = 0.45180E-03    rms(broyden)= 0.45180E-03
  rms(prec ) = 0.61897E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3223
  7.5025  4.2666  2.6136  2.6136  1.8966  1.1915  1.1915  1.2609  1.0385  1.0385
  0.9312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.30457543
  Ewald energy   TEWEN  =      2934.79456732
  -Hartree energ DENC   =     -3655.08500715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82090798
  PAW double counting   =      1740.57560163    -1744.77763500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -251.01789497
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00826848 eV

  energy without entropy =      -41.00826848  energy(sigma->0) =      -41.00826848


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




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


    POTLOK:  cpu time    0.0317: real time    0.0320
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1171: real time    0.1174
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0289: real time    0.0290
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.1812: real time    0.1818

 eigenvalue-minimisations  :   390
 total energy-change (2. order) :-0.1085335E-03  (-0.1377604E-05)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6707223 magnetization 

 Broyden mixing:
  rms(total) = 0.19095E-03    rms(broyden)= 0.19095E-03
  rms(prec ) = 0.25600E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3050
  7.4856  4.9393  2.7932  2.5176  1.9726  1.5084  1.1859  1.1859  1.0831  0.9645
  1.0122  1.0122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.30457543
  Ewald energy   TEWEN  =      2934.79456732
  -Hartree energ DENC   =     -3655.11025466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82073303
  PAW double counting   =      1740.41086691    -1744.61251648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -250.99296484
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00837702 eV

  energy without entropy =      -41.00837702  energy(sigma->0) =      -41.00837702


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




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


    POTLOK:  cpu time    0.0318: real time    0.0321
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1319: real time    0.1323
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0289: real time    0.0290
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.1962: real time    0.1969

 eigenvalue-minimisations  :   438
 total energy-change (2. order) :-0.2141076E-04  (-0.2328711E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6707328 magnetization 

 Broyden mixing:
  rms(total) = 0.12884E-03    rms(broyden)= 0.12884E-03
  rms(prec ) = 0.17029E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3916
  7.9275  5.5499  3.1053  2.5585  2.5585  1.8820  1.2265  1.2265  1.1871  1.0467
  1.0467  0.9304  0.8455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.30457543
  Ewald energy   TEWEN  =      2934.79456732
  -Hartree energ DENC   =     -3655.11596183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82071229
  PAW double counting   =      1740.42113361    -1744.62279554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -250.98724598
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00839843 eV

  energy without entropy =      -41.00839843  energy(sigma->0) =      -41.00839843


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




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


    POTLOK:  cpu time    0.0314: real time    0.0317
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.1366: real time    0.1369
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0326: real time    0.0327
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.2054: real time    0.2061

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1431221E-04  (-0.1984868E-06)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6707386 magnetization 

 Broyden mixing:
  rms(total) = 0.85751E-04    rms(broyden)= 0.85750E-04
  rms(prec ) = 0.10704E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3830
  8.3326  5.4043  3.3742  2.6955  2.1996  2.1360  1.6581  1.2504  1.2504  1.0527
  1.0527  1.0923  0.9479  0.9148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.30457543
  Ewald energy   TEWEN  =      2934.79456732
  -Hartree energ DENC   =     -3655.12725181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82065563
  PAW double counting   =      1740.34625176    -1744.54799932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -250.97582803
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00841274 eV

  energy without entropy =      -41.00841274  energy(sigma->0) =      -41.00841274


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




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


    POTLOK:  cpu time    0.0324: real time    0.0327
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1359: real time    0.1364
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0288: real time    0.0289
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.2010: real time    0.2019

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.3970456E-05  (-0.1949763E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6707294 magnetization 

 Broyden mixing:
  rms(total) = 0.32351E-04    rms(broyden)= 0.32351E-04
  rms(prec ) = 0.47121E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4086
  8.4849  5.7383  4.0000  2.8408  2.4662  2.2442  1.8055  1.2575  1.2575  1.1433
  1.0436  1.0436  0.9523  0.9258  0.9258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.30457543
  Ewald energy   TEWEN  =      2934.79456732
  -Hartree energ DENC   =     -3655.13420551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82067119
  PAW double counting   =      1740.33746397    -1744.53920077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -250.96890461
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00841671 eV

  energy without entropy =      -41.00841671  energy(sigma->0) =      -41.00841671


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




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


    POTLOK:  cpu time    0.0311: real time    0.0313
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1009: real time    0.1012
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0289: real time    0.0289
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.1650: real time    0.1656

 eigenvalue-minimisations  :   324
 total energy-change (2. order) :-0.2355032E-05  (-0.1011840E-07)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6707314 magnetization 

 Broyden mixing:
  rms(total) = 0.15846E-04    rms(broyden)= 0.15846E-04
  rms(prec ) = 0.24349E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4989
  8.4256  6.4999  4.5546  3.2652  2.6219  2.4688  1.9860  1.5140  1.2622  1.2622
  1.0647  1.0647  1.0630  1.0630  0.9331  0.9331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.30457543
  Ewald energy   TEWEN  =      2934.79456732
  -Hartree energ DENC   =     -3655.13724386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82065294
  PAW double counting   =      1740.36461385    -1744.56634243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -250.96585859
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00841907 eV

  energy without entropy =      -41.00841907  energy(sigma->0) =      -41.00841907


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




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


    POTLOK:  cpu time    0.0310: real time    0.0313
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1127: real time    0.1129
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0288: real time    0.0289
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.1767: real time    0.1773

 eigenvalue-minimisations  :   362
 total energy-change (2. order) :-0.1159815E-05  (-0.3335679E-08)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6707311 magnetization 

 Broyden mixing:
  rms(total) = 0.21738E-04    rms(broyden)= 0.21738E-04
  rms(prec ) = 0.24377E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4941
  8.5142  6.8376  4.8588  3.2046  2.7948  2.5318  2.0579  1.8522  1.2364  1.2364
  1.0535  1.0535  1.1580  1.1054  1.0206  0.9419  0.9419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.30457543
  Ewald energy   TEWEN  =      2934.79456732
  -Hartree energ DENC   =     -3655.13966515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82066633
  PAW double counting   =      1740.37511069    -1744.57682558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -250.96346553
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00842023 eV

  energy without entropy =      -41.00842023  energy(sigma->0) =      -41.00842023


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




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


    POTLOK:  cpu time    0.0310: real time    0.0312
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1035: real time    0.1037
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0289: real time    0.0289
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.1675: real time    0.1681

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.1080195E-06  (-0.7058964E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6707322 magnetization 

 Broyden mixing:
  rms(total) = 0.38058E-05    rms(broyden)= 0.38055E-05
  rms(prec ) = 0.61136E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4904
  8.5720  7.2023  5.1534  3.2433  2.9969  2.5308  2.3077  1.9742  1.4141  1.2437
  1.2437  1.0697  1.0697  1.0744  1.0744  0.9416  0.9069  0.8081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.30457543
  Ewald energy   TEWEN  =      2934.79456732
  -Hartree energ DENC   =     -3655.14092818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82066857
  PAW double counting   =      1740.36771579    -1744.56943875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -250.96219678
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00842033 eV

  energy without entropy =      -41.00842033  energy(sigma->0) =      -41.00842033


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




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


    POTLOK:  cpu time    0.0307: real time    0.0309
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.1070: real time    0.1073
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0289: real time    0.0290
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.1711: real time    0.1717

 eigenvalue-minimisations  :   324
 total energy-change (2. order) :-0.1157650E-07  (-0.3996310E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6707324 magnetization 

 Broyden mixing:
  rms(total) = 0.11742E-04    rms(broyden)= 0.11742E-04
  rms(prec ) = 0.13093E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4820
  8.7453  7.3784  5.3407  3.5988  2.9824  2.4814  2.4814  1.9811  1.5992  1.2445
  1.2445  1.2832  1.0549  1.0549  0.9898  0.9490  0.9490  0.8997  0.8997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.30457543
  Ewald energy   TEWEN  =      2934.79456732
  -Hartree energ DENC   =     -3655.14171053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82067189
  PAW double counting   =      1740.36517764    -1744.56690560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -250.96141277
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00842035 eV

  energy without entropy =      -41.00842035  energy(sigma->0) =      -41.00842035


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




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


    POTLOK:  cpu time    0.0312: real time    0.0315
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1025: real time    0.1028
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1353: real time    0.1358

 eigenvalue-minimisations  :   312
 total energy-change (2. order) : 0.1843773E-08  (-0.1589270E-09)
 number of electron      20.0000002 magnetization 
 augmentation part        0.6707324 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.30457543
  Ewald energy   TEWEN  =      2934.79456732
  -Hartree energ DENC   =     -3655.14195404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82067540
  PAW double counting   =      1740.36636622    -1744.56809028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -250.96117666
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.00842034 eV

  energy without entropy =      -41.00842034  energy(sigma->0) =      -41.00842034


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




 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 -59.9761       2 -59.9761       3 -41.0629       4 -41.0629       5 -72.6736
       6 -72.6736
 
 
 
 E-fermi :  -4.2917     XC(G=0):  -3.2859     alpha+bet : -2.7260


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8154      2.00000
      2     -20.8831      2.00000
      3     -17.5398      2.00000
      4     -14.1772      2.00000
      5     -10.0781      2.00000
      6      -9.7546      2.00000
      7      -6.4277      2.00000
      8      -6.4268      2.00000
      9      -5.3622      2.00000
     10      -5.1939      2.00000
     11       0.3007      0.00000
     12       2.0224      0.00000
     13       2.3856      0.00000
     14       3.3671      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4161      2.00000
      2     -22.4026      2.00000
      3     -15.4159      2.00000
      4     -13.7933      2.00000
      5     -11.0154      2.00000
      6      -9.3941      2.00000
      7      -8.2306      2.00000
      8      -7.1117      2.00000
      9      -4.9840      2.00000
     10      -4.6344      2.00000
     11       0.6830      0.00000
     12       1.8317      0.00000
     13       2.8838      0.00000
     14       3.3416      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2398      2.00000
      2     -24.2398      2.00000
      3     -12.8452      2.00000
      4     -12.8452      2.00000
      5     -11.5653      2.00000
      6     -11.5653      2.00000
      7      -8.3964      2.00000
      8      -8.3964      2.00000
      9      -4.4739      2.00000
     10      -4.4739      2.00000
     11       1.4302      0.00000
     12       1.4302      0.00000
     13       3.0290      0.00000
     14       3.0290      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -25.4244      2.00000
      2     -20.5769      2.00000
      3     -17.2514      2.00000
      4     -13.8010      2.00000
      5     -11.5037      2.00000
      6      -9.7402      2.00000
      7      -8.1415      2.00000
      8      -7.1773      2.00000
      9      -5.1356      2.00000
     10      -4.9846      2.00000
     11       0.6776      0.00000
     12       2.8793      0.00000
     13       3.4100      0.00000
     14       3.4992      0.00000

 k-point     5 :       0.2500    0.1429    0.0000
  band No.  band energies     occupation 
      1     -25.0282      2.00000
      2     -22.0531      2.00000
      3     -15.2696      2.00000
      4     -13.4338      2.00000
      5     -11.1382      2.00000
      6     -10.5643      2.00000
      7      -9.4742      2.00000
      8      -7.7540      2.00000
      9      -4.7492      2.00000
     10      -4.6007      2.00000
     11       1.0053      0.00000
     12       2.7931      0.00000
     13       3.2387      0.00000
     14       3.5498      0.00000

 k-point     6 :       0.5000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -23.8632      2.00000
      2     -23.8632      2.00000
      3     -12.7160      2.00000
      4     -12.7160      2.00000
      5     -11.6535      2.00000
      6     -11.6535      2.00000
      7      -9.6447      2.00000
      8      -9.6447      2.00000
      9      -4.3547      2.00000
     10      -4.3547      2.00000
     11       1.7909      0.00000
     12       1.7909      0.00000
     13       4.3025      0.00000
     14       4.3025      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -24.2711      2.00000
      2     -19.8761      2.00000
      3     -16.7287      2.00000
      4     -13.8998      2.00000
      5     -12.8234      2.00000
      6     -11.1004      2.00000
      7      -9.2738      2.00000
      8      -9.1022      2.00000
      9      -5.1418      2.00000
     10      -4.4370      2.00000
     11       1.5433      0.00000
     12       3.6438      0.00000
     13       3.9889      0.00000
     14       4.5787      0.00000

 k-point     8 :       0.2500    0.2857    0.0000
  band No.  band energies     occupation 
      1     -23.8883      2.00000
      2     -21.1033      2.00000
      3     -15.8091      2.00000
      4     -12.9429      2.00000
      5     -12.7083      2.00000
      6     -11.9454      2.00000
      7      -9.9720      2.00000
      8      -8.6797      2.00000
      9      -4.8116      2.00000
     10      -4.4189      2.00000
     11       1.5499      0.00000
     12       3.1170      0.00000
     13       3.7226      0.00000
     14       4.8873      0.00000

 k-point     9 :       0.5000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -22.7743      2.00000
      2     -22.7743      2.00000
      3     -14.4173      2.00000
      4     -14.4173      2.00000
      5     -11.2844      2.00000
      6     -11.2844      2.00000
      7     -10.1021      2.00000
      8     -10.1021      2.00000
      9      -4.4438      2.00000
     10      -4.4438      2.00000
     11       2.2344      0.00000
     12       2.2344      0.00000
     13       4.1949      0.00000
     14       4.1949      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -22.4476      2.00000
      2     -20.3794      2.00000
      3     -16.3363      2.00000
      4     -14.2984      2.00000
      5     -13.4934      2.00000
      6     -11.4960      2.00000
      7     -10.9027      2.00000
      8      -9.5309      2.00000
      9      -5.0119      2.00000
     10      -4.4311      2.00000
     11       2.7632      0.00000
     12       3.8059      0.00000
     13       5.4199      0.00000
     14       5.4771      0.00000

 k-point    11 :       0.2500    0.4286    0.0000
  band No.  band energies     occupation 
      1     -22.1204      2.00000
      2     -20.5132      2.00000
      3     -17.1665      2.00000
      4     -15.5691      2.00000
      5     -11.8397      2.00000
      6     -10.8427      2.00000
      7     -10.1079      2.00000
      8      -9.6907      2.00000
      9      -5.1233      2.00000
     10      -4.6600      2.00000
     11       2.3688      0.00000
     12       3.5752      0.00000
     13       4.2007      0.00000
     14       5.8099      0.00000

 k-point    12 :       0.5000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -21.2689      2.00000
      2     -21.2689      2.00000
      3     -17.0045      2.00000
      4     -17.0045      2.00000
      5     -10.2918      2.00000
      6     -10.2918      2.00000
      7      -9.7899      2.00000
      8      -9.7899      2.00000
      9      -5.0435      2.00000
     10      -5.0435      2.00000
     11       2.1119      0.00000
     12       2.1119      0.00000
     13       4.4129      0.00000
     14       4.4129      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
 10.313  13.717  -0.000  -0.004   0.000   0.000   0.013  -0.000
 13.717  18.244  -0.000  -0.006   0.000   0.000   0.017  -0.000
 -0.000  -0.000  -4.449  -0.000   0.000   8.713   0.000  -0.000
 -0.004  -0.006  -0.000  -4.442   0.000   0.000   8.700  -0.000
  0.000   0.000   0.000   0.000  -4.449  -0.000  -0.000   8.713
  0.000   0.000   8.713   0.000  -0.000 -19.208  -0.000   0.000
  0.013   0.017   0.000   8.700  -0.000  -0.000 -19.181   0.000
 -0.000  -0.000  -0.000  -0.000   8.713   0.000   0.000 -19.208
 total augmentation occupancy for first ion, spin component:           1
  7.276  -3.218   0.000  -0.079  -0.000   0.000  -0.035  -0.000
 -3.218   1.523   0.000   0.125   0.000   0.000   0.027   0.000
  0.000   0.000   1.504   0.000  -0.000   0.137   0.000   0.000
 -0.079   0.125   0.000   1.563   0.000   0.000   0.125   0.000
 -0.000   0.000   0.000   0.000   1.504   0.000   0.000   0.137
  0.000   0.000   0.137   0.000   0.000   0.015   0.000   0.000
 -0.035   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    0.0288: real time    0.0289
    FORLOC:  cpu time    0.0039: real time    0.0039
    FORNL :  cpu time    0.0076: real time    0.0077
    STRESS:  cpu time    0.0663: real time    0.0669
    FORCOR:  cpu time    0.0348: real time    0.0350
    FORHAR:  cpu time    0.0097: real time    0.0099
    MIXING:  cpu time    0.0028: real time    0.0029
    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)   -0.41993

 E6    (eV) :    -0.3045
 E8    (eV) :    -0.1155
 % E8        : 27.50
    FORVDW:  cpu time    0.0334: real time    0.0354

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    11.30458    11.30458    11.30458
  Ewald    3584.26924  3584.23900 -4233.71408    -0.00000    -0.00000     0.02535
  Hartree  3594.65092  3594.63930 -3534.14753    -0.00000     0.00000     0.00591
  E(xc)     -79.31115   -79.31123   -80.32626    -0.00000     0.00000     0.00011
  Local   -7405.09834 -7405.07223  7503.40630    -0.00000     0.00000    -0.02944
  n-local   -34.94917   -34.94893   -43.24097     0.18828     0.11682    -0.00068
  augment     1.15416     1.15450     2.45316     0.00000     0.00000     0.00002
  Kinetic   327.39304   327.39371   373.43663    -2.05200    -1.02131     0.00002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42085    -0.42085    -0.04785    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.00757    -1.02215    -0.87604     0.00000     0.00000     0.00128
  in kB     -10.24722   -10.39543    -8.90947     0.00000     0.00000     0.01304
  external pressure =       -9.85 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      157.54
      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 16.000000000     0.000000000  0.000000000  0.062500000

  length of vectors
     4.129367352  2.384390116 16.000000000     0.242167847  0.419394458  0.062500000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.286E-01 -.145E-08 -.113E+03   0.243E-01 0.334E-07 0.117E+03   0.442E-02 0.884E-17 -.472E+01   -.275E-06 0.185E-13 0.361E-04
   -.286E-01 -.264E-07 -.113E+03   0.244E-01 -.334E-07 0.117E+03   0.442E-02 -.114E-16 -.472E+01   -.275E-06 -.286E-13 0.361E-04
   -.391E-04 -.360E-10 -.145E+03   0.163E-03 0.947E-09 0.150E+03   0.189E-03 0.680E-18 -.509E+01   -.818E-07 0.156E-14 0.477E-05
   -.302E-04 -.107E-07 -.145E+03   0.162E-03 -.947E-09 0.150E+03   0.189E-03 0.750E-18 -.509E+01   -.818E-07 -.251E-14 0.477E-05
   0.239E-01 -.829E-09 0.236E+03   -.245E-01 0.349E-07 -.267E+03   0.223E-03 0.484E-17 0.314E+02   0.790E-06 0.258E-13 0.223E-04
   0.239E-01 -.834E-07 0.236E+03   -.245E-01 -.349E-07 -.267E+03   0.223E-03 0.347E-17 0.314E+02   0.790E-06 -.395E-15 0.223E-04
 -----------------------------------------------------------------------------------------------
   -.955E-02 -.123E-06 -.433E+02   0.750E-14 -.673E-14 0.000E+00   0.967E-02 0.715E-17 0.433E+02   0.867E-06 0.143E-13 0.126E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.56291      0.00000      1.68468         0.000145      0.000000     -0.699876
      1.49823      1.19220      1.68468         0.000145      0.000000     -0.699876
      3.56289      0.00000      2.81873         0.000297     -0.000000     -0.021875
      1.49821      1.19220      2.81873         0.000297      0.000000     -0.021875
      2.18645      0.00000      1.17515        -0.000442     -0.000000      0.721752
      0.12176      1.19220      1.17515        -0.000442      0.000000      0.721752
 -----------------------------------------------------------------------------------
    total drift:                                0.000121     -0.000000     -0.000114


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.42834684 eV

  energy  without entropy=      -41.42834684  energy(sigma->0) =      -41.42834684
  enthalpy is  TOTEN    =       -41.42824852 eV   P V=        0.00009833



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


    POTLOK:  cpu time    0.0333: real time    0.0333


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


     LOOP+:  cpu time    4.7056: real time    4.7385
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    42169. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2462. kBytes
   fftplans  :       2963. kBytes
   grid      :       5352. kBytes
   one-center:          3. kBytes
   wavefun   :       1389. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        5.381
                            User time (sec):        5.171
                          System time (sec):        0.210
                         Elapsed time (sec):        5.429
  
                   Maximum memory used (kb):       77008.
                   Average memory used (kb):           0.
  
                          Minor page faults:        21762
                          Major page faults:            0
                 Voluntary context switches:         1131
