 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.27  11:09:46
 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  0.000  0.024  0.584-   3 1.13   6 1.46   6 1.46   5 1.49
   2  0.500  0.976  0.084-   4 1.13   5 1.46   5 1.46   6 1.49
   3  0.000  0.092  0.649-   1 1.13
   4  0.500  0.908  0.149-   2 1.13
   5  0.000  0.018  0.215-   2 1.46   2 1.46   1 1.49
   6  0.500  0.982  0.715-   1 1.46   1 1.46   2 1.49
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     2.3795399666
 B/A-ratio  =     1.6892172086
 C/A-ratio  =     6.7239887645
  
  Lattice vectors:
  
 A1 = (  -2.3795399666,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0195598602)
 A3 = (   0.0000000000, -16.0000000000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  4 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.
 The point group associated with its full space group is C_2v.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  4 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.
 The point group associated with its full space group is C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations

 
 

Automatic generation of k-mesh.
 generate k-points for:    7    1    4
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000   179.999999     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3    -1.000000   179.999999     0.000000     1.000000     0.000000    -0.500000     0.000000    -0.500000
    4     1.000000   180.000000     0.000000     0.000000     1.000000    -0.500000     0.000000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     12 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.142857  0.000000  0.000000      2.000000
  0.285714  0.000000  0.000000      2.000000
  0.428571  0.000000  0.000000      2.000000
  0.000000  0.000000  0.250000      2.000000
  0.142857  0.000000  0.250000      4.000000
  0.285714  0.000000  0.250000      4.000000
  0.428571  0.000000  0.250000      4.000000
  0.000000  0.000000  0.500000      1.000000
  0.142857  0.000000  0.500000      2.000000
  0.285714  0.000000  0.500000      2.000000
  0.428571  0.000000  0.500000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.060036  0.000000  0.000000      2.000000
  0.120071  0.000000  0.000000      2.000000
  0.180107  0.000000  0.000000      2.000000
  0.000000  0.000000  0.062196      2.000000
  0.060036  0.000000  0.062196      4.000000
  0.120071  0.000000  0.062196      4.000000
  0.180107  0.000000  0.062196      4.000000
  0.000000  0.000000  0.124392      1.000000
  0.060036  0.000000  0.124392      2.000000
  0.120071  0.000000  0.124392      2.000000
  0.180107  0.000000  0.124392      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=  11777
   dimension x,y,z NGX =    24 NGY =  150 NGZ =   40
   dimension x,y,z NGXF=    48 NGYF=  300 NGZF=   80
   support grid    NGXF=    48 NGYF=  300 NGZF=   80
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.77, 15.59, 16.54 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.54, 31.17, 33.09 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.   5.49 36.90  9.27*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=  -0.129E-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.               =      25.51       172.12
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.830783  1.569952  9.390749  0.690201
  Thomas-Fermi vector in A             =   1.943559
 
 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 :      153.04
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 16.000000000  0.000000000     0.000000000  0.062500000  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 16.000000000  4.019559860     0.420249298  0.062500000  0.248783458


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.036
   0.06003561  0.00000000  0.00000000       0.071
   0.12007123  0.00000000  0.00000000       0.071
   0.18010684  0.00000000  0.00000000       0.071
   0.00000000  0.00000000  0.06219586       0.071
   0.06003561  0.00000000  0.06219586       0.143
   0.12007123  0.00000000  0.06219586       0.143
   0.18010684  0.00000000  0.06219586       0.143
   0.00000000  0.00000000  0.12439173       0.036
   0.06003561  0.00000000  0.12439173       0.071
   0.12007123  0.00000000  0.12439173       0.071
   0.18010684  0.00000000  0.12439173       0.071
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.036
   0.14285714  0.00000000  0.00000000       0.071
   0.28571429  0.00000000  0.00000000       0.071
   0.42857143  0.00000000  0.00000000       0.071
   0.00000000  0.00000000  0.25000000       0.071
   0.14285714  0.00000000  0.25000000       0.143
   0.28571429  0.00000000  0.25000000       0.143
   0.42857143  0.00000000  0.25000000       0.143
   0.00000000  0.00000000  0.50000000       0.036
   0.14285714  0.00000000  0.50000000       0.071
   0.28571429  0.00000000  0.50000000       0.071
   0.42857143  0.00000000  0.50000000       0.071
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.02402674  0.58353001
   0.50000000  0.97597326  0.08353001
   0.00000000  0.09244563  0.64862001
   0.50000000  0.90755437  0.14862001
   0.00000000  0.01778292  0.21475001
   0.50000000  0.98221708  0.71474999
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.38442790  2.34553380
   1.18976998 15.61557210  0.33575387
   0.00000000  1.47913011  2.60716695
   1.18976998 14.52086989  0.59738702
   0.00000000  0.28452668  0.86320051
   1.18976998 15.71547332  2.87298038
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    7913
 k-point  2 :   0.1429 0.0000 0.0000  plane waves:    7901
 k-point  3 :   0.2857 0.0000 0.0000  plane waves:    7847
 k-point  4 :   0.4286 0.0000 0.0000  plane waves:    7823
 k-point  5 :   0.0000 0.0000 0.2500  plane waves:    7887
 k-point  6 :   0.1429 0.0000 0.2500  plane waves:    7880
 k-point  7 :   0.2857 0.0000 0.2500  plane waves:    7857
 k-point  8 :   0.4286 0.0000 0.2500  plane waves:    7807
 k-point  9 :   0.0000 0.0000 0.5000  plane waves:    7902
 k-point 10 :   0.1429 0.0000 0.5000  plane waves:    7894
 k-point 11 :   0.2857 0.0000 0.5000  plane waves:    7862
 k-point 12 :   0.4286 0.0000 0.5000  plane waves:    7826

 maximum and minimum number of plane-waves per node :      1016      962

 maximum number of plane-waves:      7913
 maximum index in each direction: 
   IXMAX=    5   IYMAX=   36   IZMAX=    9
   IXMIN=   -5   IYMIN=  -36   IZMIN=   -9


 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    42203. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2395. kBytes
   fftplans  :       3031. kBytes
   grid      :       5422. kBytes
   one-center:          3. kBytes
   wavefun   :       1352. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 73   NGZ = 19
  (NGX  = 48   NGY  =300   NGZ  = 80)
  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          810 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.331
 Maximum number of real-space cells 6x 1x 3
 Maximum number of reciprocal cells 1x 7x 2

    FEWALD:  cpu time    0.0014: real time    0.0014


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


    POTLOK:  cpu time    0.0386: real time    0.0413
    SETDIJ:  cpu time    0.0008: real time    0.0009
     EDDAV:  cpu time    0.1083: real time    0.1112
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.1482: real time    0.1539

 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.1848681E+03  (-0.9880093E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.63706833
  Ewald energy   TEWEN  =      2956.23814513
  -Hartree energ DENC   =     -3629.80416939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22949363
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00064201
  eigenvalues    EBANDS =       -70.26982780
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       184.86814881 eV

  energy without entropy =      184.86879081  energy(sigma->0) =      184.86846981


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




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


     EDDAV:  cpu time    0.1426: real time    0.1431
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1427: real time    0.1432

 eigenvalue-minimisations  :   550
 total energy-change (2. order) :-0.2030011E+03  (-0.1893351E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.63706833
  Ewald energy   TEWEN  =      2956.23814513
  -Hartree energ DENC   =     -3629.80416939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22949363
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -273.27154348
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.13292487 eV

  energy without entropy =      -18.13292487  energy(sigma->0) =      -18.13292487


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




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


     EDDAV:  cpu time    0.1185: real time    0.1190
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1186: real time    0.1191

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.2442264E+02  (-0.2436723E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.63706833
  Ewald energy   TEWEN  =      2956.23814513
  -Hartree energ DENC   =     -3629.80416939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22949363
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -297.69418454
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.55556593 eV

  energy without entropy =      -42.55556593  energy(sigma->0) =      -42.55556593


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




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


     EDDAV:  cpu time    0.1277: real time    0.1283
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1278: real time    0.1284

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.4300126E+00  (-0.4290155E+00)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.63706833
  Ewald energy   TEWEN  =      2956.23814513
  -Hartree energ DENC   =     -3629.80416939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22949363
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -298.12419712
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.98557851 eV

  energy without entropy =      -42.98557851  energy(sigma->0) =      -42.98557851


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




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


     EDDAV:  cpu time    0.1211: real time    0.1216
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0233: real time    0.0246
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.1470: real time    0.1489

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.1058292E-01  (-0.1057957E-01)
 number of electron      20.0000000 magnetization 
 augmentation part        0.7705230 magnetization 

 Broyden mixing:
  rms(total) = 0.10405E+01    rms(broyden)= 0.10404E+01
  rms(prec ) = 0.11297E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.63706833
  Ewald energy   TEWEN  =      2956.23814513
  -Hartree energ DENC   =     -3629.80416939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22949363
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -298.13478004
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.99616143 eV

  energy without entropy =      -42.99616143  energy(sigma->0) =      -42.99616143


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




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


    POTLOK:  cpu time    0.0329: real time    0.0331
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1312: real time    0.1321
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0216: real time    0.0217
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.1892: real time    0.1907

 eigenvalue-minimisations  :   494
 total energy-change (2. order) : 0.1644873E+01  (-0.3182337E+00)
 number of electron      20.0000000 magnetization 
 augmentation part        0.7053749 magnetization 

 Broyden mixing:
  rms(total) = 0.55198E+00    rms(broyden)= 0.55198E+00
  rms(prec ) = 0.58909E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6411
  1.6411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.63706833
  Ewald energy   TEWEN  =      2956.23814513
  -Hartree energ DENC   =     -3654.70715949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.53141241
  PAW double counting   =       989.08393951     -993.00385455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.50745602
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.35128841 eV

  energy without entropy =      -41.35128841  energy(sigma->0) =      -41.35128841


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




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


    POTLOK:  cpu time    0.0327: real time    0.0331
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1238: real time    0.1246
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0216: real time    0.0217
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.1818: real time    0.1832

 eigenvalue-minimisations  :   462
 total energy-change (2. order) : 0.3906157E+00  (-0.7168110E-01)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6903933 magnetization 

 Broyden mixing:
  rms(total) = 0.21506E+00    rms(broyden)= 0.21506E+00
  rms(prec ) = 0.22608E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7679
  1.1783  2.3576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.63706833
  Ewald energy   TEWEN  =      2956.23814513
  -Hartree energ DENC   =     -3673.05755532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.48404360
  PAW double counting   =      1432.25640048    -1436.43826124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -254.45712998
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.96067272 eV

  energy without entropy =      -40.96067272  energy(sigma->0) =      -40.96067272


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




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


    POTLOK:  cpu time    0.0328: real time    0.0331
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1231: real time    0.1240
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0215: real time    0.0216
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.1811: real time    0.1825

 eigenvalue-minimisations  :   474
 total energy-change (2. order) : 0.3377531E-01  (-0.9973920E-02)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6894211 magnetization 

 Broyden mixing:
  rms(total) = 0.56286E-01    rms(broyden)= 0.56286E-01
  rms(prec ) = 0.63297E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7446
  1.1175  2.3482  1.7682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.63706833
  Ewald energy   TEWEN  =      2956.23814513
  -Hartree energ DENC   =     -3681.33960711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85811899
  PAW double counting   =      1708.10486544    -1712.37851455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -246.42358991
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92689741 eV

  energy without entropy =      -40.92689741  energy(sigma->0) =      -40.92689741


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




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


    POTLOK:  cpu time    0.0332: real time    0.0335
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1346: real time    0.1354
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0235: real time    0.0236
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.1948: real time    0.1961

 eigenvalue-minimisations  :   484
 total energy-change (2. order) : 0.4112975E-02  (-0.1303769E-02)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6889922 magnetization 

 Broyden mixing:
  rms(total) = 0.11611E-01    rms(broyden)= 0.11611E-01
  rms(prec ) = 0.21745E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6355
  2.4611  1.0776  1.0776  1.9258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.63706833
  Ewald energy   TEWEN  =      2956.23814513
  -Hartree energ DENC   =     -3683.43106623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85972963
  PAW double counting   =      1743.30519080    -1747.56467935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -244.34378901
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92278443 eV

  energy without entropy =      -40.92278443  energy(sigma->0) =      -40.92278443


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




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


    POTLOK:  cpu time    0.0350: real time    0.0353
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1251: real time    0.1259
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0215: real time    0.0216
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.1850: real time    0.1862

 eigenvalue-minimisations  :   474
 total energy-change (2. order) : 0.1145839E-02  (-0.9073522E-04)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6888558 magnetization 

 Broyden mixing:
  rms(total) = 0.68360E-02    rms(broyden)= 0.68360E-02
  rms(prec ) = 0.15895E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6972
  2.3701  2.3701  1.0272  1.2047  1.5139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.63706833
  Ewald energy   TEWEN  =      2956.23814513
  -Hartree energ DENC   =     -3685.17546912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.87833218
  PAW double counting   =      1753.89528754    -1758.15343178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -242.61818714
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92163859 eV

  energy without entropy =      -40.92163859  energy(sigma->0) =      -40.92163859


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




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


    POTLOK:  cpu time    0.0346: real time    0.0349
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1166: real time    0.1169
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0217: real time    0.0218
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.1765: real time    0.1772

 eigenvalue-minimisations  :   438
 total energy-change (2. order) : 0.6975211E-03  (-0.2275198E-03)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6888556 magnetization 

 Broyden mixing:
  rms(total) = 0.53442E-02    rms(broyden)= 0.53441E-02
  rms(prec ) = 0.91718E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7476
  3.0373  2.5516  1.6860  1.0320  1.0895  1.0895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.63706833
  Ewald energy   TEWEN  =      2956.23814513
  -Hartree energ DENC   =     -3688.50027984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.89482100
  PAW double counting   =      1746.91628271    -1751.17021618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -239.31337849
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92094107 eV

  energy without entropy =      -40.92094107  energy(sigma->0) =      -40.92094107


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




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


    POTLOK:  cpu time    0.0345: real time    0.0348
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1227: real time    0.1231
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0215: real time    0.0216
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.1824: real time    0.1832

 eigenvalue-minimisations  :   454
 total energy-change (2. order) : 0.5703486E-04  (-0.5498496E-04)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6881530 magnetization 

 Broyden mixing:
  rms(total) = 0.28138E-02    rms(broyden)= 0.28138E-02
  rms(prec ) = 0.53255E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9726
  3.9738  2.6903  2.2210  1.8045  1.0917  1.0917  0.9351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.63706833
  Ewald energy   TEWEN  =      2956.23814513
  -Hartree energ DENC   =     -3690.08052415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90950622
  PAW double counting   =      1749.60443395    -1753.85842659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -237.74770320
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92088404 eV

  energy without entropy =      -40.92088404  energy(sigma->0) =      -40.92088404


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




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


    POTLOK:  cpu time    0.0342: real time    0.0347
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1108: real time    0.1112
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0217: real time    0.0218
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.1704: real time    0.1714

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1829297E-03  (-0.2117189E-04)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882618 magnetization 

 Broyden mixing:
  rms(total) = 0.17921E-02    rms(broyden)= 0.17921E-02
  rms(prec ) = 0.30081E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0118
  4.9546  2.4197  2.4197  1.5418  1.5418  0.9362  1.1402  1.1402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.63706833
  Ewald energy   TEWEN  =      2956.23814513
  -Hartree energ DENC   =     -3691.17258681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90859782
  PAW double counting   =      1746.82194576    -1751.07492832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -236.65592515
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92106697 eV

  energy without entropy =      -40.92106697  energy(sigma->0) =      -40.92106697


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




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


    POTLOK:  cpu time    0.0333: real time    0.0336
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1153: real time    0.1156
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0215: real time    0.0216
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.1738: real time    0.1744

 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.6220449E-04  (-0.1214708E-04)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882481 magnetization 

 Broyden mixing:
  rms(total) = 0.97241E-03    rms(broyden)= 0.97240E-03
  rms(prec ) = 0.18394E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1679
  6.3407  2.9201  2.3876  2.0828  1.4794  0.9517  1.1208  1.1208  1.1070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.63706833
  Ewald energy   TEWEN  =      2956.23814513
  -Hartree energ DENC   =     -3691.76443573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.91157498
  PAW double counting   =      1747.20313182    -1751.45729551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -236.06593445
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92112917 eV

  energy without entropy =      -40.92112917  energy(sigma->0) =      -40.92112917


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




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


    POTLOK:  cpu time    0.0329: real time    0.0331
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1086: real time    0.1090
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0216: real time    0.0216
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.1666: real time    0.1673

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3401376E-03  (-0.4108938E-05)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882500 magnetization 

 Broyden mixing:
  rms(total) = 0.56707E-03    rms(broyden)= 0.56707E-03
  rms(prec ) = 0.99080E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2803
  6.4548  3.8835  2.5489  2.0538  2.0538  1.5211  0.9450  1.1439  1.1439  1.0543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.63706833
  Ewald energy   TEWEN  =      2956.23814513
  -Hartree energ DENC   =     -3691.91259093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90864635
  PAW double counting   =      1747.03687025    -1751.29082007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -235.91540465
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92146931 eV

  energy without entropy =      -40.92146931  energy(sigma->0) =      -40.92146931


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




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


    POTLOK:  cpu time    0.0324: real time    0.0326
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1097: real time    0.1100
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0216: real time    0.0217
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.1683: real time    0.1689

 eigenvalue-minimisations  :   402
 total energy-change (2. order) :-0.3447106E-03  (-0.7663202E-05)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882455 magnetization 

 Broyden mixing:
  rms(total) = 0.29527E-03    rms(broyden)= 0.29527E-03
  rms(prec ) = 0.38316E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4397
  7.6609  4.9624  2.7308  2.6151  1.9603  1.1314  1.1314  0.9350  1.0162  1.3463
  1.3463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.63706833
  Ewald energy   TEWEN  =      2956.23814513
  -Hartree energ DENC   =     -3691.96429659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90844311
  PAW double counting   =      1747.61782852    -1751.87159114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -235.86402766
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92181402 eV

  energy without entropy =      -40.92181402  energy(sigma->0) =      -40.92181402


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




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


    POTLOK:  cpu time    0.0328: real time    0.0331
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1192: real time    0.1195
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0217: real time    0.0218
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.1774: real time    0.1781

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.5814210E-04  (-0.6012375E-06)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882273 magnetization 

 Broyden mixing:
  rms(total) = 0.16506E-03    rms(broyden)= 0.16506E-03
  rms(prec ) = 0.20081E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5275
  8.2602  5.7531  2.8017  2.4680  2.1220  2.1220  1.1322  1.1322  1.3398  1.2495
  0.9408  1.0085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.63706833
  Ewald energy   TEWEN  =      2956.23814513
  -Hartree energ DENC   =     -3692.02082032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90871744
  PAW double counting   =      1747.30796463    -1751.56164550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -235.80791814
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92187216 eV

  energy without entropy =      -40.92187216  energy(sigma->0) =      -40.92187216


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




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


    POTLOK:  cpu time    0.0329: real time    0.0332
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1287: real time    0.1291
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0216: real time    0.0216
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.1871: real time    0.1878

 eigenvalue-minimisations  :   454
 total energy-change (2. order) :-0.2808019E-04  (-0.3147174E-06)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882400 magnetization 

 Broyden mixing:
  rms(total) = 0.45383E-04    rms(broyden)= 0.45383E-04
  rms(prec ) = 0.57609E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5204
  8.7926  6.1083  3.0422  2.5204  2.5204  1.9526  1.4019  1.1368  1.1368  1.1336
  1.1336  0.9429  0.9429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.63706833
  Ewald energy   TEWEN  =      2956.23814513
  -Hartree energ DENC   =     -3692.01510869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850002
  PAW double counting   =      1747.31668515    -1751.57046053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -235.81334593
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92190024 eV

  energy without entropy =      -40.92190024  energy(sigma->0) =      -40.92190024


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




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


    POTLOK:  cpu time    0.0334: real time    0.0337
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1116: real time    0.1119
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0215: real time    0.0216
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.1701: real time    0.1707

 eigenvalue-minimisations  :   410
 total energy-change (2. order) :-0.7103358E-05  (-0.5634168E-07)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882377 magnetization 

 Broyden mixing:
  rms(total) = 0.24694E-04    rms(broyden)= 0.24694E-04
  rms(prec ) = 0.29406E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5110
  9.0159  6.2411  3.2147  2.6161  2.6161  1.7885  1.7885  1.4107  0.9416  1.0097
  1.1620  1.1620  1.0936  1.0936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.63706833
  Ewald energy   TEWEN  =      2956.23814513
  -Hartree energ DENC   =     -3692.01573859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90852505
  PAW double counting   =      1747.28184472    -1751.53563329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -235.81273496
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92190735 eV

  energy without entropy =      -40.92190735  energy(sigma->0) =      -40.92190735


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




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


    POTLOK:  cpu time    0.0338: real time    0.0341
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1014: real time    0.1017
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0225: real time    0.0226
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.1644: real time    0.1650

 eigenvalue-minimisations  :   352
 total energy-change (2. order) :-0.2876536E-05  (-0.2473888E-07)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882359 magnetization 

 Broyden mixing:
  rms(total) = 0.83232E-05    rms(broyden)= 0.83230E-05
  rms(prec ) = 0.96279E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4796
  9.1237  6.2766  3.5635  2.7652  2.3348  2.3348  1.9433  1.4064  1.1765  1.1765
  1.0931  1.0931  0.9745  0.9745  0.9572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.63706833
  Ewald energy   TEWEN  =      2956.23814513
  -Hartree energ DENC   =     -3692.01451341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90851877
  PAW double counting   =      1747.28003489    -1751.53381422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -235.81396599
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92191022 eV

  energy without entropy =      -40.92191022  energy(sigma->0) =      -40.92191022


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




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


    POTLOK:  cpu time    0.0408: real time    0.0411
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.0993: real time    0.0995
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0219: real time    0.0220
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.1665: real time    0.1671

 eigenvalue-minimisations  :   324
 total energy-change (2. order) :-0.6024463E-06  (-0.3756153E-08)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882366 magnetization 

 Broyden mixing:
  rms(total) = 0.37781E-05    rms(broyden)= 0.37779E-05
  rms(prec ) = 0.41009E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4344
  9.1179  6.3087  3.7070  2.8283  2.3846  2.3846  1.9335  1.2828  1.2828  1.2865
  1.2865  1.1285  1.1285  0.9357  0.9775  0.9775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.63706833
  Ewald energy   TEWEN  =      2956.23814513
  -Hartree energ DENC   =     -3692.01472074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850442
  PAW double counting   =      1747.27972871    -1751.53349855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -235.81375439
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92191083 eV

  energy without entropy =      -40.92191083  energy(sigma->0) =      -40.92191083


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




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


    POTLOK:  cpu time    0.0345: real time    0.0348
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.0975: real time    0.0977
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0220: real time    0.0220
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.1582: real time    0.1587

 eigenvalue-minimisations  :   330
 total energy-change (2. order) :-0.7231984E-07  (-0.2211914E-09)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882364 magnetization 

 Broyden mixing:
  rms(total) = 0.16156E-05    rms(broyden)= 0.16156E-05
  rms(prec ) = 0.17202E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4073
  9.1435  6.2967  3.8250  2.8716  2.4496  2.4496  2.0970  1.9052  1.2763  1.2730
  1.2730  1.1144  1.1144  1.0477  0.9396  0.9237  0.9237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.63706833
  Ewald energy   TEWEN  =      2956.23814513
  -Hartree energ DENC   =     -3692.01487759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850627
  PAW double counting   =      1747.28171328    -1751.53548511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -235.81359748
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92191090 eV

  energy without entropy =      -40.92191090  energy(sigma->0) =      -40.92191090


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




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


    POTLOK:  cpu time    0.0348: real time    0.0352
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.0974: real time    0.0976
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0218: real time    0.0218
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.1577: real time    0.1583

 eigenvalue-minimisations  :   330
 total energy-change (2. order) :-0.1289368E-07  (-0.3077383E-10)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882366 magnetization 

 Broyden mixing:
  rms(total) = 0.44064E-06    rms(broyden)= 0.44057E-06
  rms(prec ) = 0.48452E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3819
  9.1426  6.2987  3.8488  2.9896  2.5706  2.3693  2.3693  1.7533  1.5596  1.5596
  1.1842  1.1842  1.1155  1.1155  1.0054  0.9929  0.9393  0.8758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.63706833
  Ewald energy   TEWEN  =      2956.23814513
  -Hartree energ DENC   =     -3692.01487456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850595
  PAW double counting   =      1747.28279607    -1751.53656828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -235.81359982
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92191091 eV

  energy without entropy =      -40.92191091  energy(sigma->0) =      -40.92191091


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




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


    POTLOK:  cpu time    0.0345: real time    0.0348
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.0987: real time    0.0989
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1348: real time    0.1354

 eigenvalue-minimisations  :   342
 total energy-change (2. order) :-0.1573653E-08  (-0.4020022E-11)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6882366 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.63706833
  Ewald energy   TEWEN  =      2956.23814513
  -Hartree energ DENC   =     -3692.01488594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850651
  PAW double counting   =      1747.28285172    -1751.53662378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -235.81358916
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92191091 eV

  energy without entropy =      -40.92191091  energy(sigma->0) =      -40.92191091


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




 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 -59.1972       2 -59.1972       3 -39.8690       4 -39.8690       5 -71.9764
       6 -71.9764
 
 
 
 E-fermi :  -2.7425     XC(G=0):  -3.3912     alpha+bet : -2.8062


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0538      2.00000
      2     -19.8491      2.00000
      3     -17.0064      2.00000
      4     -12.5632      2.00000
      5     -10.1955      2.00000
      6      -8.9905      2.00000
      7      -7.8516      2.00000
      8      -5.8108      2.00000
      9      -3.7748      2.00000
     10      -2.8717      2.00000
     11       1.4069      0.00000
     12       1.5416      0.00000
     13       2.7541      0.00000
     14       2.9640      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6583      2.00000
      2     -19.5452      2.00000
      3     -16.7129      2.00000
      4     -12.1712      2.00000
      5     -10.7118      2.00000
      6      -9.9950      2.00000
      7      -8.1077      2.00000
      8      -7.3063      2.00000
      9      -3.7953      2.00000
     10      -2.7927      2.00000
     11       1.8709      0.00000
     12       1.9063      0.00000
     13       3.0339      0.00000
     14       3.2466      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.4903      2.00000
      2     -18.8549      2.00000
      3     -16.1218      2.00000
      4     -13.2891      2.00000
      5     -11.0337      2.00000
      6     -10.7405      2.00000
      7      -9.5354      2.00000
      8      -8.5046      2.00000
      9      -4.0051      2.00000
     10      -2.9909      2.00000
     11       2.1359      0.00000
     12       3.0828      0.00000
     13       3.1732      0.00000
     14       4.6574      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6339      2.00000
      2     -19.4786      2.00000
      3     -15.5426      2.00000
      4     -13.4515      2.00000
      5     -13.0883      2.00000
      6     -11.2846      2.00000
      7      -9.4717      2.00000
      8      -8.3879      2.00000
      9      -4.3614      2.00000
     10      -3.7871      2.00000
     11       2.7614      0.00000
     12       4.5911      0.00000
     13       4.9488      0.00000
     14       5.7690      0.00000

 k-point     5 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.6335      2.00000
      2     -21.4735      2.00000
      3     -15.1948      2.00000
      4     -11.7589      2.00000
      5     -11.1950      2.00000
      6      -8.6380      2.00000
      7      -7.7753      2.00000
      8      -6.4477      2.00000
      9      -4.3195      2.00000
     10      -3.4140      2.00000
     11       1.8195      0.00000
     12       1.9751      0.00000
     13       3.1578      0.00000
     14       3.2689      0.00000

 k-point     6 :       0.1429    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.2414      2.00000
      2     -21.1222      2.00000
      3     -14.9973      2.00000
      4     -11.4258      2.00000
      5     -11.0560      2.00000
      6     -10.2698      2.00000
      7      -8.2696      2.00000
      8      -7.6184      2.00000
      9      -4.1427      2.00000
     10      -3.3344      2.00000
     11       2.3048      0.00000
     12       2.3130      0.00000
     13       3.5689      0.00000
     14       4.0415      0.00000

 k-point     7 :       0.2857    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.0871      2.00000
      2     -20.1622      2.00000
      3     -15.2169      2.00000
      4     -12.4056      2.00000
      5     -12.1100      2.00000
      6     -10.2990      2.00000
      7      -9.5952      2.00000
      8      -8.2042      2.00000
      9      -4.0737      2.00000
     10      -3.5056      2.00000
     11       2.4235      0.00000
     12       3.6123      0.00000
     13       3.9660      0.00000
     14       5.2454      0.00000

 k-point     8 :       0.4286    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.2840      2.00000
      2     -19.5812      2.00000
      3     -16.4572      2.00000
      4     -14.8070      2.00000
      5     -11.6994      2.00000
      6     -10.2652      2.00000
      7      -8.9629      2.00000
      8      -8.3304      2.00000
      9      -4.4867      2.00000
     10      -4.2221      2.00000
     11       3.1089      0.00000
     12       4.7423      0.00000
     13       5.0824      0.00000
     14       6.0529      0.00000

 k-point     9 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.3979      2.00000
      2     -23.3979      2.00000
      3     -13.0177      2.00000
      4     -13.0177      2.00000
      5      -9.4322      2.00000
      6      -9.4322      2.00000
      7      -7.6708      2.00000
      8      -7.6708      2.00000
      9      -4.4135      2.00000
     10      -4.4135      2.00000
     11       3.1104      0.00000
     12       3.1104      0.00000
     13       3.6783      0.00000
     14       3.6783      0.00000

 k-point    10 :       0.1429    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.0180      2.00000
      2     -23.0180      2.00000
      3     -12.8827      2.00000
      4     -12.8827      2.00000
      5      -9.7064      2.00000
      6      -9.7064      2.00000
      7      -8.7761      2.00000
      8      -8.7761      2.00000
      9      -4.2712      2.00000
     10      -4.2712      2.00000
     11       3.5213      0.00000
     12       3.5213      0.00000
     13       4.1205      0.00000
     14       4.1205      0.00000

 k-point    11 :       0.2857    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.9158      2.00000
      2     -21.9158      2.00000
      3     -13.8315      2.00000
      4     -13.8315      2.00000
      5     -10.8937      2.00000
      6     -10.8937      2.00000
      7      -8.5594      2.00000
      8      -8.5594      2.00000
      9      -4.2209      2.00000
     10      -4.2209      2.00000
     11       3.5580      0.00000
     12       3.5580      0.00000
     13       5.0830      0.00000
     14       5.0830      0.00000

 k-point    12 :       0.4286    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.3695      2.00000
      2     -20.3695      2.00000
      3     -16.2973      2.00000
      4     -16.2973      2.00000
      5     -10.2712      2.00000
      6     -10.2712      2.00000
      7      -8.2686      2.00000
      8      -8.2686      2.00000
      9      -4.5240      2.00000
     10      -4.5240      2.00000
     11       3.4026      0.00000
     12       3.4026      0.00000
     13       5.3839      0.00000
     14       5.3839      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
 10.265  13.652  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.652  18.155  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.400   0.003   0.000   8.618  -0.005  -0.000
 -0.002  -0.002   0.003  -4.408  -0.000  -0.005   8.634   0.000
  0.000   0.000   0.000  -0.000  -4.409  -0.000   0.000   8.635
  0.018   0.023   8.618  -0.005  -0.000 -19.020   0.010   0.000
  0.005   0.007  -0.005   8.634   0.000   0.010 -19.053  -0.000
 -0.000  -0.000  -0.000   0.000   8.635   0.000  -0.000 -19.055
 total augmentation occupancy for first ion, spin component:           1
  7.192  -3.169  -0.112   0.007   0.000  -0.039  -0.005   0.000
 -3.169   1.498   0.155   0.024   0.000   0.029   0.005   0.000
 -0.112   0.155   1.600   0.031   0.000   0.126  -0.004   0.000
  0.007   0.024   0.031   1.447   0.000  -0.004   0.132   0.000
  0.000   0.000   0.000   0.000   1.494   0.000   0.000   0.137
 -0.039   0.029   0.126  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.132   0.000  -0.001   0.014   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    0.0218: real time    0.0218
    FORLOC:  cpu time    0.0039: real time    0.0040
    FORNL :  cpu time    0.0075: real time    0.0076
    STRESS:  cpu time    0.0651: real time    0.0655
    FORCOR:  cpu time    0.0367: real time    0.0368
    FORHAR:  cpu time    0.0105: real time    0.0105
    MIXING:  cpu time    0.0025: real time    0.0025
    OFIELD:  cpu time    0.0001: real time    0.0003

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.41965

 E6    (eV) :    -0.3040
 E8    (eV) :    -0.1157
 % E8        : 27.56
    FORVDW:  cpu time    0.0333: real time    0.0353

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    11.63707    11.63707    11.63707
  Ewald    3602.05904 -4216.36335  3570.54211    -0.00000     0.00000    -0.00000
  Hartree  3627.83412 -3555.65617  3619.83698    -0.00000     0.00000     0.00000
  E(xc)     -79.46340   -80.34701   -79.46360    -0.00000     0.00000     0.00000
  Local   -7455.25714  7511.19451 -7421.60717     0.00000    -0.00000     0.00000
  n-local   -35.76366   -43.42693   -36.18760    -0.00000     0.00000     0.22711
  augment     1.21708     2.43121     1.36897     0.00000    -0.00000    -0.00000
  Kinetic   327.26594   369.56537   333.40967     0.00000    -0.00000    -1.56409
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42404    -0.07000    -0.42763     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89498    -1.03531    -0.89119     0.00000     0.00000     0.00000
  in kB      -9.36986   -10.83897    -9.33014     0.00000     0.00000     0.00000
  external pressure =       -9.85 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      153.04
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 16.000000000  0.000000000     0.000000000  0.062500000  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 16.000000000  4.019559860     0.420249298  0.062500000  0.248783458


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.304E-08 -.195E+03 -.748E+01   -.666E-07 0.201E+03 0.933E+01   -.963E-19 -.566E+01 -.177E+01   0.182E-14 0.176E-05 0.498E-06
   0.529E-07 0.195E+03 -.748E+01   0.666E-07 -.201E+03 0.933E+01   0.483E-17 0.566E+01 -.177E+01   -.321E-14 -.176E-05 0.498E-06
   0.637E-10 -.154E+03 -.102E+02   -.141E-08 0.159E+03 0.114E+02   0.364E-19 -.526E+01 -.129E+01   0.372E-15 0.191E-05 0.313E-06
   0.222E-07 0.154E+03 -.102E+02   0.141E-08 -.159E+03 0.114E+02   0.483E-19 0.526E+01 -.129E+01   -.211E-15 -.191E-05 0.313E-06
   0.165E-08 -.204E+03 0.131E+02   -.701E-07 0.227E+03 -.208E+02   0.197E-17 -.239E+02 0.769E+01   -.114E-14 0.212E-05 -.906E-06
   0.167E-06 0.204E+03 0.131E+02   0.701E-07 -.227E+03 -.208E+02   -.310E-17 0.239E+02 0.769E+01   0.254E-14 -.212E-05 -.906E-06
 -----------------------------------------------------------------------------------------------
   0.246E-06 0.502E-05 -.927E+01   0.865E-14 0.000E+00 -.355E-14   0.368E-17 0.000E+00 0.927E+01   0.165E-15 0.173E-11 -.190E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.38443      2.34553         0.000000      0.156626      0.072949
      1.18977     15.61557      0.33575         0.000000     -0.156626      0.072949
      0.00000      1.47913      2.60717        -0.000000     -0.325750     -0.073485
      1.18977     14.52087      0.59739        -0.000000      0.325750     -0.073485
      0.00000      0.28453      0.86320         0.000000     -0.231600      0.000536
      1.18977     15.71547      2.87298        -0.000000      0.231600      0.000536
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000060


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.34156021 eV

  energy  without entropy=      -41.34156021  energy(sigma->0) =      -41.34156021
  enthalpy is  TOTEN    =       -41.34146469 eV   P V=        0.00009552



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


    POTLOK:  cpu time    0.0362: real time    0.0362


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


     LOOP+:  cpu time    4.1941: real time    4.2295
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    42203. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2395. kBytes
   fftplans  :       3031. kBytes
   grid      :       5422. kBytes
   one-center:          3. kBytes
   wavefun   :       1352. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        4.842
                            User time (sec):        4.641
                          System time (sec):        0.201
                         Elapsed time (sec):        4.910
  
                   Maximum memory used (kb):       75488.
                   Average memory used (kb):           0.
  
                          Minor page faults:        21236
                          Major page faults:            0
                 Voluntary context switches:         1572
