 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.27  11:10:39
 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  0.015  0.584-   3 1.13   6 1.46   6 1.46   5 1.49
   2  0.500  0.985  0.084-   4 1.13   5 1.46   5 1.46   6 1.49
   3  0.000  0.057  0.649-   1 1.13
   4  0.500  0.943  0.149-   2 1.13
   5  0.000  0.011  0.215-   2 1.46   2 1.46   1 1.49
   6  0.500  0.989  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  =    10.9264817422
  
  Lattice vectors:
  
 A1 = (  -2.3795399666,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0195598602)
 A3 = (   0.0000000000, -26.0000000000,   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     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000   180.000000     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 = 230400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11599
   dimension x,y,z NGX =    24 NGY =  240 NGZ =   40
   dimension x,y,z NGXF=    48 NGYF=  480 NGZF=   80
   support grid    NGXF=    48 NGYF=  480 NGZF=   80
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.77, 15.35, 16.54 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.54, 30.69, 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 59.96  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.               =      41.45       279.70
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.706648  1.335371  6.794091  0.499352
  Thomas-Fermi vector in A             =   1.792485
 
 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 :      248.68
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 26.000000000  0.000000000     0.000000000  0.038461538  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 26.000000000  4.019559860     0.420249298  0.038461538  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  0.01478569  0.58353001
   0.50000000  0.98521431  0.08353001
   0.00000000  0.05688962  0.64862001
   0.50000000  0.94311038  0.14862001
   0.00000000  0.01094333  0.21475001
   0.50000000  0.98905667  0.71474999
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.38442790  2.34553380
   1.18976998 25.61557210  0.33575387
   0.00000000  1.47913011  2.60716695
   1.18976998 24.52086989  0.59738702
   0.00000000  0.28452668  0.86320051
   1.18976998 25.71547332  2.87298038
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   12843
 k-point  2 :   0.1429 0.0000 0.0000  plane waves:   12833
 k-point  3 :   0.2857 0.0000 0.0000  plane waves:   12783
 k-point  4 :   0.4286 0.0000 0.0000  plane waves:   12737
 k-point  5 :   0.0000 0.0000 0.2500  plane waves:   12813
 k-point  6 :   0.1429 0.0000 0.2500  plane waves:   12814
 k-point  7 :   0.2857 0.0000 0.2500  plane waves:   12771
 k-point  8 :   0.4286 0.0000 0.2500  plane waves:   12697
 k-point  9 :   0.0000 0.0000 0.5000  plane waves:   12834
 k-point 10 :   0.1429 0.0000 0.5000  plane waves:   12826
 k-point 11 :   0.2857 0.0000 0.5000  plane waves:   12790
 k-point 12 :   0.4286 0.0000 0.5000  plane waves:   12702

 maximum and minimum number of plane-waves per node :      1622     1569

 maximum number of plane-waves:     12843
 maximum index in each direction: 
   IXMAX=    5   IYMAX=   59   IZMAX=    9
   IXMIN=   -5   IYMIN=  -59   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    49536. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3844. kBytes
   fftplans  :       4852. kBytes
   grid      :       8674. kBytes
   one-center:          3. kBytes
   wavefun   :       2163. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY =119   NGZ = 19
  (NGX  = 48   NGY  =480   NGZ  = 80)
  gives a total of  24871 points

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


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


 Maximum index for augmentation-charges          796 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.282
 Maximum number of real-space cells 6x 1x 4
 Maximum number of reciprocal cells 1x10x 2

    FEWALD:  cpu time    0.0025: real time    0.0025


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


    POTLOK:  cpu time    0.0663: real time    0.0692
    SETDIJ:  cpu time    0.0011: real time    0.0012
     EDDAV:  cpu time    0.1791: real time    0.1828
       DOS:  cpu time    0.0003: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.2468: real time    0.2536

 eigenvalue-minimisations  :   344
 total energy-change (2. order) : 0.2040511E+03  (-0.9051149E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.16127282
  Ewald energy   TEWEN  =      6080.41958972
  -Hartree energ DENC   =     -6727.53457750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22948792
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -73.06274677
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       204.05110709 eV

  energy without entropy =      204.05110709  energy(sigma->0) =      204.05110709


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




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


     EDDAV:  cpu time    0.2429: real time    0.2435
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2430: real time    0.2436

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.2129135E+03  (-0.1927448E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.16127282
  Ewald energy   TEWEN  =      6080.41958972
  -Hartree energ DENC   =     -6727.53457750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22948792
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -285.97625125
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.86239738 eV

  energy without entropy =       -8.86239738  energy(sigma->0) =       -8.86239738


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




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


     EDDAV:  cpu time    0.1881: real time    0.1888
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1883: real time    0.1889

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.3322803E+02  (-0.3316118E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.16127282
  Ewald energy   TEWEN  =      6080.41958972
  -Hartree energ DENC   =     -6727.53457750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22948792
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -319.20427800
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.09042414 eV

  energy without entropy =      -42.09042414  energy(sigma->0) =      -42.09042414


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




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


     EDDAV:  cpu time    0.2078: real time    0.2085
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2079: real time    0.2086

 eigenvalue-minimisations  :   474
 total energy-change (2. order) :-0.8868172E+00  (-0.8833464E+00)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.16127282
  Ewald energy   TEWEN  =      6080.41958972
  -Hartree energ DENC   =     -6727.53457750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22948792
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -320.09109522
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.97724135 eV

  energy without entropy =      -42.97724135  energy(sigma->0) =      -42.97724135


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




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


     EDDAV:  cpu time    0.2064: real time    0.2071
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0364: real time    0.0369
    MIXING:  cpu time    0.0034: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.2465: real time    0.2479

 eigenvalue-minimisations  :   466
 total energy-change (2. order) :-0.1868603E-01  (-0.1866683E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7703269 magnetization 

 Broyden mixing:
  rms(total) = 0.10404E+01    rms(broyden)= 0.10404E+01
  rms(prec ) = 0.10751E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.16127282
  Ewald energy   TEWEN  =      6080.41958972
  -Hartree energ DENC   =     -6727.53457750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22948792
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -320.10978125
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.99592738 eV

  energy without entropy =      -42.99592738  energy(sigma->0) =      -42.99592738


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




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


    POTLOK:  cpu time    0.0618: real time    0.0622
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.2234: real time    0.2239
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0355: real time    0.0355
    MIXING:  cpu time    0.0033: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.3268: real time    0.3282

 eigenvalue-minimisations  :   494
 total energy-change (2. order) : 0.1643627E+01  (-0.3172568E+00)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7053052 magnetization 

 Broyden mixing:
  rms(total) = 0.55184E+00    rms(broyden)= 0.55184E+00
  rms(prec ) = 0.56620E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6442
  1.6442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.16127282
  Ewald energy   TEWEN  =      6080.41958972
  -Hartree energ DENC   =     -6753.17845758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.53000598
  PAW double counting   =       989.22064834     -993.14051978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -293.74145619
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.35230041 eV

  energy without entropy =      -41.35230041  energy(sigma->0) =      -41.35230041


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




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


    POTLOK:  cpu time    0.0547: real time    0.0551
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.2049: real time    0.2055
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0352: real time    0.0353
    MIXING:  cpu time    0.0030: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.3001: real time    0.3012

 eigenvalue-minimisations  :   462
 total energy-change (2. order) : 0.3925994E+00  (-0.7257023E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6902625 magnetization 

 Broyden mixing:
  rms(total) = 0.21202E+00    rms(broyden)= 0.21202E+00
  rms(prec ) = 0.21623E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7674
  1.1772  2.3577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.16127282
  Ewald energy   TEWEN  =      6080.41958972
  -Hartree energ DENC   =     -6772.53953001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.49215845
  PAW double counting   =      1436.89929558    -1441.08366891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -274.68543490
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.95970097 eV

  energy without entropy =      -40.95970097  energy(sigma->0) =      -40.95970097


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




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


    POTLOK:  cpu time    0.0541: real time    0.0546
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2096: real time    0.2103
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0349: real time    0.0353
    MIXING:  cpu time    0.0030: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.3038: real time    0.3052

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.3295583E-01  (-0.9788277E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6894144 magnetization 

 Broyden mixing:
  rms(total) = 0.55977E-01    rms(broyden)= 0.55976E-01
  rms(prec ) = 0.58844E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7485
  1.1147  2.3505  1.7802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.16127282
  Ewald energy   TEWEN  =      6080.41958972
  -Hartree energ DENC   =     -6781.37294678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.86030334
  PAW double counting   =      1709.99761877    -1714.27190692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -266.09729237
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92674514 eV

  energy without entropy =      -40.92674514  energy(sigma->0) =      -40.92674514


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




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


    POTLOK:  cpu time    0.0537: real time    0.0541
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2149: real time    0.2154
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0365: real time    0.0366
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.3101: real time    0.3111

 eigenvalue-minimisations  :   490
 total energy-change (2. order) : 0.4421778E-02  (-0.1302217E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6890772 magnetization 

 Broyden mixing:
  rms(total) = 0.11770E-01    rms(broyden)= 0.11770E-01
  rms(prec ) = 0.16651E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6366
  2.4612  1.0775  1.0775  1.9304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.16127282
  Ewald energy   TEWEN  =      6080.41958972
  -Hartree energ DENC   =     -6783.78915779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85837859
  PAW double counting   =      1743.00743647    -1747.26681532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -263.68964414
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92232336 eV

  energy without entropy =      -40.92232336  energy(sigma->0) =      -40.92232336


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




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


    POTLOK:  cpu time    0.0539: real time    0.0543
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2136: real time    0.2142
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0351: real time    0.0352
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.3077: real time    0.3087

 eigenvalue-minimisations  :   476
 total energy-change (2. order) : 0.1222902E-02  (-0.9750802E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6888887 magnetization 

 Broyden mixing:
  rms(total) = 0.70118E-02    rms(broyden)= 0.70118E-02
  rms(prec ) = 0.11719E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6905
  2.3526  2.3526  1.0222  1.2599  1.4654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.16127282
  Ewald energy   TEWEN  =      6080.41958972
  -Hartree energ DENC   =     -6785.73393888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.87597031
  PAW double counting   =      1752.69118244    -1756.94916225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -261.76263091
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92110046 eV

  energy without entropy =      -40.92110046  energy(sigma->0) =      -40.92110046


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




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


    POTLOK:  cpu time    0.0545: real time    0.0548
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2036: real time    0.2041
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0351: real time    0.0352
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.2996: real time    0.3006

 eigenvalue-minimisations  :   462
 total energy-change (2. order) : 0.7076769E-03  (-0.1717485E-03)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6889402 magnetization 

 Broyden mixing:
  rms(total) = 0.50216E-02    rms(broyden)= 0.50216E-02
  rms(prec ) = 0.75747E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7399
  2.9927  2.5693  1.6854  1.0251  1.0834  1.0834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.16127282
  Ewald energy   TEWEN  =      6080.41958972
  -Hartree energ DENC   =     -6788.97071654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.88985802
  PAW double counting   =      1747.36557450    -1751.62037807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.54220951
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92039279 eV

  energy without entropy =      -40.92039279  energy(sigma->0) =      -40.92039279


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




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


    POTLOK:  cpu time    0.0556: real time    0.0560
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2217: real time    0.2223
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0371: real time    0.0372
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3194: real time    0.3204

 eigenvalue-minimisations  :   478
 total energy-change (2. order) : 0.2410325E-04  (-0.6293265E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882704 magnetization 

 Broyden mixing:
  rms(total) = 0.27175E-02    rms(broyden)= 0.27174E-02
  rms(prec ) = 0.43401E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9548
  3.9668  2.6373  2.1164  1.8193  1.1030  1.1030  0.9375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.16127282
  Ewald energy   TEWEN  =      6080.41958972
  -Hartree energ DENC   =     -6791.15278809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90605002
  PAW double counting   =      1749.51012134    -1753.76458037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -256.37665039
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92036868 eV

  energy without entropy =      -40.92036868  energy(sigma->0) =      -40.92036868


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




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


    POTLOK:  cpu time    0.0565: real time    0.0568
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.1956: real time    0.1961
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0353: real time    0.0353
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.2925: real time    0.2934

 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.5481056E-03  (-0.1748583E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882674 magnetization 

 Broyden mixing:
  rms(total) = 0.16797E-02    rms(broyden)= 0.16796E-02
  rms(prec ) = 0.23792E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0778
  5.3491  2.4744  2.4744  0.9379  1.5349  1.5349  1.1583  1.1583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.16127282
  Ewald energy   TEWEN  =      6080.41958972
  -Hartree energ DENC   =     -6792.83151875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90811947
  PAW double counting   =      1747.28000410    -1751.53320626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -254.70179416
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92091679 eV

  energy without entropy =      -40.92091679  energy(sigma->0) =      -40.92091679


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




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


    POTLOK:  cpu time    0.0563: real time    0.0567
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2012: real time    0.2017
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0352: real time    0.0353
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.2975: real time    0.2985

 eigenvalue-minimisations  :   450
 total energy-change (2. order) :-0.2835682E-03  (-0.1013173E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882663 magnetization 

 Broyden mixing:
  rms(total) = 0.80532E-03    rms(broyden)= 0.80531E-03
  rms(prec ) = 0.12325E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2456
  6.8425  2.9863  2.3903  2.1501  1.5429  0.9493  1.1262  1.1262  1.0964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.16127282
  Ewald energy   TEWEN  =      6080.41958972
  -Hartree energ DENC   =     -6793.71814891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.91059569
  PAW double counting   =      1747.19127245    -1751.44527625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -253.81712215
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92120036 eV

  energy without entropy =      -40.92120036  energy(sigma->0) =      -40.92120036


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




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


    POTLOK:  cpu time    0.0557: real time    0.0561
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1933: real time    0.1940
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0352: real time    0.0353
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.2892: real time    0.2904

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.3066648E-03  (-0.3023282E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882583 magnetization 

 Broyden mixing:
  rms(total) = 0.51372E-03    rms(broyden)= 0.51372E-03
  rms(prec ) = 0.72622E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3576
  7.0543  3.9380  2.5721  2.0826  2.0826  1.5740  1.1506  1.1506  0.9464  1.0242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.16127282
  Ewald energy   TEWEN  =      6080.41958972
  -Hartree energ DENC   =     -6793.99890498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90871714
  PAW double counting   =      1747.05905296    -1751.31300484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -253.53484611
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92150702 eV

  energy without entropy =      -40.92150702  energy(sigma->0) =      -40.92150702


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




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


    POTLOK:  cpu time    0.0558: real time    0.0562
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.1850: real time    0.1854
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0350: real time    0.0351
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.2815: real time    0.2825

 eigenvalue-minimisations  :   402
 total energy-change (2. order) :-0.2920528E-03  (-0.4374572E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882358 magnetization 

 Broyden mixing:
  rms(total) = 0.29399E-03    rms(broyden)= 0.29399E-03
  rms(prec ) = 0.36402E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4333
  7.8949  4.6246  2.6641  2.6641  1.9828  1.4464  1.1490  1.1490  0.9350  0.9998
  1.2570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.16127282
  Ewald energy   TEWEN  =      6080.41958972
  -Hartree energ DENC   =     -6794.11686335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90867603
  PAW double counting   =      1747.55447177    -1751.80823630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -253.41732604
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92179907 eV

  energy without entropy =      -40.92179907  energy(sigma->0) =      -40.92179907


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




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


    POTLOK:  cpu time    0.0558: real time    0.0562
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.1929: real time    0.1935
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0351: real time    0.0352
    MIXING:  cpu time    0.0033: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.2893: real time    0.2904

 eigenvalue-minimisations  :   414
 total energy-change (2. order) :-0.7319191E-04  (-0.6768247E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882304 magnetization 

 Broyden mixing:
  rms(total) = 0.17673E-03    rms(broyden)= 0.17673E-03
  rms(prec ) = 0.21412E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4797
  8.1531  5.3692  2.8579  2.5033  2.0280  2.0280  1.4384  1.1597  1.1597  0.9401
  1.1106  1.0087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.16127282
  Ewald energy   TEWEN  =      6080.41958972
  -Hartree energ DENC   =     -6794.16669248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90869102
  PAW double counting   =      1747.29672187    -1751.55041583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -253.36765567
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92187227 eV

  energy without entropy =      -40.92187227  energy(sigma->0) =      -40.92187227


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




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


    POTLOK:  cpu time    0.0554: real time    0.0558
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2021: real time    0.2026
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0351: real time    0.0352
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.2981: real time    0.2990

 eigenvalue-minimisations  :   446
 total energy-change (2. order) :-0.3829161E-04  (-0.2670298E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882439 magnetization 

 Broyden mixing:
  rms(total) = 0.74421E-04    rms(broyden)= 0.74420E-04
  rms(prec ) = 0.95008E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5021
  8.3185  6.1097  3.0796  2.5898  2.5898  1.9290  1.4510  1.1624  1.1624  1.1297
  1.1297  0.9381  0.9381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.16127282
  Ewald energy   TEWEN  =      6080.41958972
  -Hartree energ DENC   =     -6794.18238034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850980
  PAW double counting   =      1747.30279022    -1751.55657376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -253.35173529
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92191056 eV

  energy without entropy =      -40.92191056  energy(sigma->0) =      -40.92191056


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




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


    POTLOK:  cpu time    0.0561: real time    0.0564
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.1835: real time    0.1839
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0351: real time    0.0352
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.2801: real time    0.2810

 eigenvalue-minimisations  :   394
 total energy-change (2. order) :-0.1708913E-04  (-0.1038730E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882404 magnetization 

 Broyden mixing:
  rms(total) = 0.50037E-04    rms(broyden)= 0.50037E-04
  rms(prec ) = 0.57512E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5585
  8.6651  6.5630  3.6672  2.6568  2.5809  1.9260  1.9260  1.4473  1.1708  1.1708
  0.9434  0.9940  1.0535  1.0535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.16127282
  Ewald energy   TEWEN  =      6080.41958972
  -Hartree energ DENC   =     -6794.18655950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90851704
  PAW double counting   =      1747.26595747    -1751.51977185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -253.34754962
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92192765 eV

  energy without entropy =      -40.92192765  energy(sigma->0) =      -40.92192765


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




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


    POTLOK:  cpu time    0.0556: real time    0.0559
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.1608: real time    0.1613
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0351: real time    0.0352
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.2572: real time    0.2581

 eigenvalue-minimisations  :   326
 total energy-change (2. order) :-0.7004050E-05  (-0.3090529E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882383 magnetization 

 Broyden mixing:
  rms(total) = 0.15891E-04    rms(broyden)= 0.15890E-04
  rms(prec ) = 0.18747E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5757
  8.9833  6.8251  4.2628  2.8394  2.3995  2.3995  1.8996  1.4671  1.1745  1.1745
  1.1217  1.1217  0.9455  1.0104  1.0104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.16127282
  Ewald energy   TEWEN  =      6080.41958972
  -Hartree energ DENC   =     -6794.19044293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90851536
  PAW double counting   =      1747.26963881    -1751.52342380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -253.34370090
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92193465 eV

  energy without entropy =      -40.92193465  energy(sigma->0) =      -40.92193465


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




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


    POTLOK:  cpu time    0.0560: real time    0.0564
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.1628: real time    0.1632
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0352: real time    0.0353
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.2597: real time    0.2606

 eigenvalue-minimisations  :   330
 total energy-change (2. order) :-0.1696372E-05  (-0.4077578E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882386 magnetization 

 Broyden mixing:
  rms(total) = 0.83330E-05    rms(broyden)= 0.83329E-05
  rms(prec ) = 0.94158E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5729
  9.0863  6.9800  4.5353  2.8907  2.4867  2.4867  1.9309  1.7557  1.4230  1.1505
  1.1505  1.1917  1.1917  1.0148  0.9459  0.9459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.16127282
  Ewald energy   TEWEN  =      6080.41958972
  -Hartree energ DENC   =     -6794.19148187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90849363
  PAW double counting   =      1747.27471157    -1751.52848533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -253.34265316
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92193635 eV

  energy without entropy =      -40.92193635  energy(sigma->0) =      -40.92193635


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




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


    POTLOK:  cpu time    0.0563: real time    0.0567
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1477: real time    0.1483
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0352: real time    0.0353
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.2446: real time    0.2457

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.5224749E-06  (-0.6603138E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882382 magnetization 

 Broyden mixing:
  rms(total) = 0.45608E-05    rms(broyden)= 0.45607E-05
  rms(prec ) = 0.49658E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5493
  9.1639  7.0032  4.7714  3.0881  2.7561  2.4038  2.1603  1.9299  1.4215  1.1539
  1.1539  1.1606  1.1606  1.1187  0.9406  0.9760  0.9760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.16127282
  Ewald energy   TEWEN  =      6080.41958972
  -Hartree energ DENC   =     -6794.19204671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850553
  PAW double counting   =      1747.27885344    -1751.53263246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -253.34209548
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92193687 eV

  energy without entropy =      -40.92193687  energy(sigma->0) =      -40.92193687


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




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


    POTLOK:  cpu time    0.0566: real time    0.0570
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1653: real time    0.1657
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0352: real time    0.0353
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.2625: real time    0.2634

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.1428232E-06  (-0.2408520E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882385 magnetization 

 Broyden mixing:
  rms(total) = 0.17510E-05    rms(broyden)= 0.17510E-05
  rms(prec ) = 0.18843E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5347
  9.1490  7.0322  4.8617  3.3996  2.7273  2.4142  2.4142  1.8528  1.8528  1.4557
  1.1669  1.1669  1.1374  1.1374  1.0515  0.9626  0.9318  0.9103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.16127282
  Ewald energy   TEWEN  =      6080.41958972
  -Hartree energ DENC   =     -6794.19235707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850702
  PAW double counting   =      1747.28006058    -1751.53384084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -253.34178552
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92193701 eV

  energy without entropy =      -40.92193701  energy(sigma->0) =      -40.92193701


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




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


    POTLOK:  cpu time    0.0570: real time    0.0575
    SETDIJ:  cpu time    0.0109: real time    0.0110
     EDDAV:  cpu time    0.1722: real time    0.1727
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0372: real time    0.0373
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.2816: real time    0.2827

 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.3260357E-07  (-0.5087765E-10)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882386 magnetization 

 Broyden mixing:
  rms(total) = 0.99471E-06    rms(broyden)= 0.99469E-06
  rms(prec ) = 0.10665E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5146
  9.1615  7.0511  4.9335  3.6421  2.8576  2.4668  2.3335  2.3335  1.8751  1.3768
  1.3768  1.1645  1.1645  1.0689  1.0689  1.0140  1.0140  0.9374  0.9374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.16127282
  Ewald energy   TEWEN  =      6080.41958972
  -Hartree energ DENC   =     -6794.19231170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850631
  PAW double counting   =      1747.27886136    -1751.53264185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -253.34182998
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92193704 eV

  energy without entropy =      -40.92193704  energy(sigma->0) =      -40.92193704


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




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


    POTLOK:  cpu time    0.0573: real time    0.0577
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1616: real time    0.1620
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2205: real time    0.2213

 eigenvalue-minimisations  :   324
 total energy-change (2. order) :-0.6006758E-08  (-0.9683080E-11)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882386 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.16127282
  Ewald energy   TEWEN  =      6080.41958972
  -Hartree energ DENC   =     -6794.19224323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850612
  PAW double counting   =      1747.27848318    -1751.53226341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -253.34189853
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92193705 eV

  energy without entropy =      -40.92193705  energy(sigma->0) =      -40.92193705


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -60.0736       2 -60.0736       3 -40.7454       4 -40.7454       5 -72.8528
       6 -72.8528
 
 
 
 E-fermi :  -3.6203     XC(G=0):  -2.0939     alpha+bet : -1.7269


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9302      2.00000
      2     -20.7255      2.00000
      3     -17.8828      2.00000
      4     -13.4396      2.00000
      5     -11.0719      2.00000
      6      -9.8669      2.00000
      7      -8.7280      2.00000
      8      -6.6872      2.00000
      9      -4.6512      2.00000
     10      -3.7481      2.00000
     11       0.5085      0.00000
     12       0.6954      0.00000
     13       1.5049      0.00000
     14       1.7982      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5347      2.00000
      2     -20.4217      2.00000
      3     -17.5893      2.00000
      4     -13.0476      2.00000
      5     -11.5882      2.00000
      6     -10.8714      2.00000
      7      -8.9841      2.00000
      8      -8.1827      2.00000
      9      -4.6717      2.00000
     10      -3.6691      2.00000
     11       0.9758      0.00000
     12       1.0500      0.00000
     13       2.0301      0.00000
     14       2.3361      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3667      2.00000
      2     -19.7313      2.00000
      3     -16.9983      2.00000
      4     -14.1655      2.00000
      5     -11.9102      2.00000
      6     -11.6169      2.00000
      7     -10.4118      2.00000
      8      -9.3810      2.00000
      9      -4.8816      2.00000
     10      -3.8674      2.00000
     11       1.2598      0.00000
     12       2.2114      0.00000
     13       2.2877      0.00000
     14       3.6233      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.5103      2.00000
      2     -20.3550      2.00000
      3     -16.4190      2.00000
      4     -14.3279      2.00000
      5     -13.9647      2.00000
      6     -12.1610      2.00000
      7     -10.3481      2.00000
      8      -9.2644      2.00000
      9      -5.2378      2.00000
     10      -4.6635      2.00000
     11       1.8850      0.00000
     12       3.7144      0.00000
     13       4.0734      0.00000
     14       4.8886      0.00000

 k-point     5 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.5099      2.00000
      2     -22.3499      2.00000
      3     -16.0712      2.00000
      4     -12.6353      2.00000
      5     -12.0714      2.00000
      6      -9.5145      2.00000
      7      -8.6517      2.00000
      8      -7.3241      2.00000
      9      -5.1959      2.00000
     10      -4.2904      2.00000
     11       0.9279      0.00000
     12       1.1189      0.00000
     13       2.0628      0.00000
     14       2.3036      0.00000

 k-point     6 :       0.1429    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.1178      2.00000
      2     -21.9986      2.00000
      3     -15.8737      2.00000
      4     -12.3022      2.00000
      5     -11.9325      2.00000
      6     -11.1462      2.00000
      7      -9.1460      2.00000
      8      -8.4948      2.00000
      9      -5.0191      2.00000
     10      -4.2108      2.00000
     11       1.4148      0.00000
     12       1.4489      0.00000
     13       2.5801      0.00000
     14       2.8943      0.00000

 k-point     7 :       0.2857    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.9635      2.00000
      2     -21.0386      2.00000
      3     -16.0933      2.00000
      4     -13.2820      2.00000
      5     -12.9864      2.00000
      6     -11.1754      2.00000
      7     -10.4716      2.00000
      8      -9.0806      2.00000
      9      -4.9501      2.00000
     10      -4.3820      2.00000
     11       1.5473      0.00000
     12       2.7294      0.00000
     13       3.0984      0.00000
     14       4.2097      0.00000

 k-point     8 :       0.4286    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.1604      2.00000
      2     -20.4576      2.00000
      3     -17.3337      2.00000
      4     -15.6834      2.00000
      5     -12.5758      2.00000
      6     -11.1416      2.00000
      7      -9.8393      2.00000
      8      -9.2069      2.00000
      9      -5.3631      2.00000
     10      -5.0985      2.00000
     11       2.2325      0.00000
     12       3.8658      0.00000
     13       4.2063      0.00000
     14       5.1746      0.00000

 k-point     9 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2744      2.00000
      2     -24.2744      2.00000
      3     -13.8941      2.00000
      4     -13.8941      2.00000
      5     -10.3087      2.00000
      6     -10.3087      2.00000
      7      -8.5472      2.00000
      8      -8.5472      2.00000
      9      -5.2899      2.00000
     10      -5.2899      2.00000
     11       2.2302      0.00000
     12       2.2302      0.00000
     13       2.8114      0.00000
     14       2.8114      0.00000

 k-point    10 :       0.1429    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.8944      2.00000
      2     -23.8944      2.00000
      3     -13.7591      2.00000
      4     -13.7591      2.00000
      5     -10.5828      2.00000
      6     -10.5828      2.00000
      7      -9.6526      2.00000
      8      -9.6526      2.00000
      9      -5.1476      2.00000
     10      -5.1476      2.00000
     11       2.6437      0.00000
     12       2.6437      0.00000
     13       3.2458      0.00000
     14       3.2458      0.00000

 k-point    11 :       0.2857    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.7922      2.00000
      2     -22.7922      2.00000
      3     -14.7079      2.00000
      4     -14.7079      2.00000
      5     -11.7701      2.00000
      6     -11.7701      2.00000
      7      -9.4358      2.00000
      8      -9.4358      2.00000
      9      -5.0973      2.00000
     10      -5.0973      2.00000
     11       2.6817      0.00000
     12       2.6817      0.00000
     13       4.2044      0.00000
     14       4.2044      0.00000

 k-point    12 :       0.4286    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.2459      2.00000
      2     -21.2459      2.00000
      3     -17.1737      2.00000
      4     -17.1737      2.00000
      5     -11.1476      2.00000
      6     -11.1476      2.00000
      7      -9.1450      2.00000
      8      -9.1450      2.00000
      9      -5.4004      2.00000
     10      -5.4004      2.00000
     11       2.5262      0.00000
     12       2.5262      0.00000
     13       4.5075      0.00000
     14       4.5075      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
 10.318  13.724  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.724  18.253  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.447   0.003   0.000   8.710  -0.005  -0.000
 -0.002  -0.002   0.003  -4.455  -0.000  -0.005   8.725   0.000
  0.000   0.000   0.000  -0.000  -4.456  -0.000   0.000   8.727
  0.018   0.023   8.710  -0.005  -0.000 -19.201   0.010   0.000
  0.005   0.007  -0.005   8.725   0.000   0.010 -19.234  -0.000
 -0.000  -0.000  -0.000   0.000   8.727   0.000  -0.000 -19.236
 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    0.0353: real time    0.0354
    FORLOC:  cpu time    0.0062: real time    0.0062
    FORNL :  cpu time    0.0101: real time    0.0104
    STRESS:  cpu time    0.1028: real time    0.1033
    FORCOR:  cpu time    0.0628: real time    0.0630
    FORHAR:  cpu time    0.0182: real time    0.0183
    MIXING:  cpu time    0.0038: real time    0.0038
    OFIELD:  cpu time    0.0001: real time    0.0002

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

         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)   -0.41908

 E6    (eV) :    -0.3034
 E8    (eV) :    -0.1156
 % E8        : 27.60
    FORVDW:  cpu time    0.0240: real time    0.0259

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     7.16127     7.16127     7.16127
  Ewald    6726.24035 -7340.54476  6694.72353    -0.00000     0.00000    -0.00000
  Hartree  6730.01128 -6657.83332  6722.01414    -0.00000     0.00000     0.00000
  E(xc)     -79.46340   -80.34701   -79.46360    -0.00000     0.00000     0.00000
  Local  -13677.13980 13742.02890-13643.48980     0.00000    -0.00000     0.00000
  n-local   -35.76362   -43.42678   -36.18745    -0.00000     0.00000     0.22714
  augment     1.21709     2.43126     1.36897     0.00000    -0.00000     0.00000
  Kinetic   327.26585   369.56527   333.40959     0.00000    -0.00000    -1.56410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42348    -0.06769    -0.42707     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89445    -1.03286    -0.89042     0.00000     0.00000     0.00000
  in kB      -5.76266    -6.65436    -5.73671     0.00000     0.00000     0.00000
  external pressure =       -6.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      248.68
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 26.000000000  0.000000000     0.000000000  0.038461538  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 26.000000000  4.019559860     0.420249298  0.038461538  0.248783458


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.304E-08 -.209E+03 -.748E+01   -.666E-07 0.215E+03 0.933E+01   -.975E-17 -.566E+01 -.177E+01   -.309E-14 -.488E-06 -.563E-06
   0.529E-07 0.209E+03 -.748E+01   0.666E-07 -.215E+03 0.933E+01   0.111E-16 0.566E+01 -.177E+01   0.307E-14 0.488E-06 -.563E-06
   0.637E-10 -.167E+03 -.102E+02   -.141E-08 0.172E+03 0.114E+02   -.762E-19 -.526E+01 -.129E+01   0.456E-16 -.111E-05 -.265E-06
   0.222E-07 0.167E+03 -.102E+02   0.141E-08 -.172E+03 0.114E+02   0.710E-19 0.526E+01 -.129E+01   0.151E-15 0.111E-05 -.265E-06
   0.165E-08 -.217E+03 0.131E+02   -.701E-07 0.240E+03 -.208E+02   0.997E-18 -.239E+02 0.769E+01   -.213E-15 -.763E-06 0.113E-05
   0.167E-06 0.217E+03 0.131E+02   0.701E-07 -.240E+03 -.208E+02   -.484E-18 0.239E+02 0.769E+01   0.646E-14 0.763E-06 0.113E-05
 -----------------------------------------------------------------------------------------------
   0.246E-06 0.502E-05 -.927E+01   -.124E-13 0.284E-13 0.711E-14   0.181E-17 -.355E-14 0.927E+01   0.643E-14 0.493E-12 0.611E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.38443      2.34553         0.000000      0.156723      0.072948
      1.18977     25.61557      0.33575         0.000000     -0.156723      0.072948
      0.00000      1.47913      2.60717        -0.000000     -0.325682     -0.073469
      1.18977     24.52087      0.59739        -0.000000      0.325682     -0.073469
      0.00000      0.28453      0.86320        -0.000000     -0.231548      0.000521
      1.18977     25.71547      2.87298         0.000000      0.231548      0.000521
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000166


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.34101848 eV

  energy  without entropy=      -41.34101848  energy(sigma->0) =      -41.34101848
  enthalpy is  TOTEN    =       -41.34086326 eV   P V=        0.00015522



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


    POTLOK:  cpu time    0.0599: real time    0.0600


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


     LOOP+:  cpu time    7.1837: real time    7.2247
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    49536. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3844. kBytes
   fftplans  :       4852. kBytes
   grid      :       8674. kBytes
   one-center:          3. kBytes
   wavefun   :       2163. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        8.018
                            User time (sec):        7.763
                          System time (sec):        0.255
                         Elapsed time (sec):        8.142
  
                   Maximum memory used (kb):       88380.
                   Average memory used (kb):           0.
  
                          Minor page faults:        29474
                          Major page faults:            0
                 Voluntary context switches:         1746
