 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.27  11:11:48
 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  0.011  0.584-   3 1.13   6 1.46   6 1.46   5 1.49
   2  0.500  0.989  0.084-   4 1.13   5 1.46   5 1.46   6 1.49
   3  0.000  0.041  0.649-   1 1.13
   4  0.500  0.959  0.149-   2 1.13
   5  0.000  0.008  0.215-   2 1.46   2 1.46   1 1.49
   6  0.500  0.992  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  =    15.1289747200
  
  Lattice vectors:
  
 A1 = (  -2.3795399666,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0195598602)
 A3 = (   0.0000000000, -36.0000000000,   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 = 322560
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11726
   dimension x,y,z NGX =    24 NGY =  336 NGZ =   40
   dimension x,y,z NGXF=    48 NGYF=  672 NGZF=   80
   support grid    NGXF=    48 NGYF=  672 NGZF=   80
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.77, 15.52, 16.54 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.54, 31.03, 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 83.02  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.               =      57.39       387.27
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.634006  1.198098  5.469050  0.401964
  Thomas-Fermi vector in A             =   1.697855
 
 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 :      344.33
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 36.000000000  0.000000000     0.000000000  0.027777778  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 36.000000000  4.019559860     0.420249298  0.027777778  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  0.01067855  0.58353001
   0.50000000  0.98932145  0.08353001
   0.00000000  0.04108695  0.64862001
   0.50000000  0.95891305  0.14862001
   0.00000000  0.00790352  0.21475001
   0.50000000  0.99209648  0.71474999
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.38442790  2.34553380
   1.18976998 35.61557210  0.33575387
   0.00000000  1.47913011  2.60716695
   1.18976998 34.52086989  0.59738702
   0.00000000  0.28452668  0.86320051
   1.18976998 35.71547332  2.87298038
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   17831
 k-point  2 :   0.1429 0.0000 0.0000  plane waves:   17767
 k-point  3 :   0.2857 0.0000 0.0000  plane waves:   17695
 k-point  4 :   0.4286 0.0000 0.0000  plane waves:   17647
 k-point  5 :   0.0000 0.0000 0.2500  plane waves:   17749
 k-point  6 :   0.1429 0.0000 0.2500  plane waves:   17732
 k-point  7 :   0.2857 0.0000 0.2500  plane waves:   17695
 k-point  8 :   0.4286 0.0000 0.2500  plane waves:   17579
 k-point  9 :   0.0000 0.0000 0.5000  plane waves:   17794
 k-point 10 :   0.1429 0.0000 0.5000  plane waves:   17738
 k-point 11 :   0.2857 0.0000 0.5000  plane waves:   17670
 k-point 12 :   0.4286 0.0000 0.5000  plane waves:   17586

 maximum and minimum number of plane-waves per node :      2261     2175

 maximum number of plane-waves:     17831
 maximum index in each direction: 
   IXMAX=    5   IYMAX=   83   IZMAX=    9
   IXMIN=   -5   IYMIN=  -83   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    57285. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       5342. kBytes
   fftplans  :       6794. kBytes
   grid      :      12144. kBytes
   one-center:          3. kBytes
   wavefun   :       3002. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY =167   NGZ = 19
  (NGX  = 48   NGY  =672   NGZ  = 80)
  gives a total of  34903 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          806 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.253
 Maximum number of real-space cells 7x 1x 4
 Maximum number of reciprocal cells 1x12x 2

    FEWALD:  cpu time    0.0015: real time    0.0015


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


    POTLOK:  cpu time    0.0941: real time    0.1021
    SETDIJ:  cpu time    0.0009: real time    0.0010
     EDDAV:  cpu time    0.2535: real time    0.2580
       DOS:  cpu time    0.0005: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.3489: real time    0.3617

 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.2236510E+03  (-0.8213206E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.17203037
  Ewald energy   TEWEN  =      9220.68883466
  -Hartree energ DENC   =     -9856.03603751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22947141
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00040309
  eigenvalues    EBANDS =       -63.24097661
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       223.65100013 eV

  energy without entropy =      223.65140322  energy(sigma->0) =      223.65120168


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




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


     EDDAV:  cpu time    0.3683: real time    0.3708
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3685: real time    0.3710

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.2218703E+03  (-0.1965192E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.17203037
  Ewald energy   TEWEN  =      9220.68883466
  -Hartree energ DENC   =     -9856.03603751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22947141
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00064201
  eigenvalues    EBANDS =      -285.11107125
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.78066657 eV

  energy without entropy =        1.78130858  energy(sigma->0) =        1.78098758


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




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


     EDDAV:  cpu time    0.2841: real time    0.2862
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2842: real time    0.2864

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.4313264E+02  (-0.4148736E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.17203037
  Ewald energy   TEWEN  =      9220.68883466
  -Hartree energ DENC   =     -9856.03603751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22947141
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -328.24435026
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.35197043 eV

  energy without entropy =      -41.35197043  energy(sigma->0) =      -41.35197043


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




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


     EDDAV:  cpu time    0.2987: real time    0.3010
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2988: real time    0.3011

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.1613925E+01  (-0.1609344E+01)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.17203037
  Ewald energy   TEWEN  =      9220.68883466
  -Hartree energ DENC   =     -9856.03603751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22947141
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -329.85827573
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.96589590 eV

  energy without entropy =      -42.96589590  energy(sigma->0) =      -42.96589590


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




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


     EDDAV:  cpu time    0.3212: real time    0.3231
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0543: real time    0.0546
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.3805: real time    0.3828

 eigenvalue-minimisations  :   498
 total energy-change (2. order) :-0.2989855E-01  (-0.2984077E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7700654 magnetization 

 Broyden mixing:
  rms(total) = 0.10401E+01    rms(broyden)= 0.10401E+01
  rms(prec ) = 0.10583E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.17203037
  Ewald energy   TEWEN  =      9220.68883466
  -Hartree energ DENC   =     -9856.03603751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22947141
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -329.88817429
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.99579445 eV

  energy without entropy =      -42.99579445  energy(sigma->0) =      -42.99579445


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




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


    POTLOK:  cpu time    0.0811: real time    0.0816
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.3157: real time    0.3165
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0508: real time    0.0510
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.4535: real time    0.4551

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.1644023E+01  (-0.3152778E+00)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7058898 magnetization 

 Broyden mixing:
  rms(total) = 0.55160E+00    rms(broyden)= 0.55160E+00
  rms(prec ) = 0.55914E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6478
  1.6478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.17203037
  Ewald energy   TEWEN  =      9220.68883466
  -Hartree energ DENC   =     -9882.02239157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.52937448
  PAW double counting   =       988.92579504     -992.84542611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -303.17660410
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.35177096 eV

  energy without entropy =      -41.35177096  energy(sigma->0) =      -41.35177096


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




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


    POTLOK:  cpu time    0.0790: real time    0.0795
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.3076: real time    0.3084
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0512: real time    0.0513
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.4440: real time    0.4454

 eigenvalue-minimisations  :   468
 total energy-change (2. order) : 0.3924111E+00  (-0.7487716E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6900672 magnetization 

 Broyden mixing:
  rms(total) = 0.21142E+00    rms(broyden)= 0.21142E+00
  rms(prec ) = 0.21361E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7730
  1.1850  2.3610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.17203037
  Ewald energy   TEWEN  =      9220.68883466
  -Hartree energ DENC   =     -9901.94757367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.49842267
  PAW double counting   =      1438.69845892    -1442.88535506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -283.56079399
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.95935983 eV

  energy without entropy =      -40.95935983  energy(sigma->0) =      -40.95935983


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




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


    POTLOK:  cpu time    0.0788: real time    0.0793
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.3131: real time    0.3141
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.4583: real time    0.4600

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.3283636E-01  (-0.9793810E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6894590 magnetization 

 Broyden mixing:
  rms(total) = 0.55332E-01    rms(broyden)= 0.55332E-01
  rms(prec ) = 0.56867E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7470
  1.1234  2.3477  1.7700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.17203037
  Ewald energy   TEWEN  =      9220.68883466
  -Hartree energ DENC   =     -9910.95933351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.86073685
  PAW double counting   =      1711.33286953    -1715.60761614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -274.79066151
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92652348 eV

  energy without entropy =      -40.92652348  energy(sigma->0) =      -40.92652348


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




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


    POTLOK:  cpu time    0.0810: real time    0.0813
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.3238: real time    0.3248
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0508: real time    0.0509
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.4623: real time    0.4638

 eigenvalue-minimisations  :   490
 total energy-change (2. order) : 0.4356444E-02  (-0.1313042E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6890715 magnetization 

 Broyden mixing:
  rms(total) = 0.12172E-01    rms(broyden)= 0.12172E-01
  rms(prec ) = 0.14905E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6407
  2.4648  1.0829  1.0829  1.9319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.17203037
  Ewald energy   TEWEN  =      9220.68883466
  -Hartree energ DENC   =     -9913.49168319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85810710
  PAW double counting   =      1742.46802735    -1746.72758187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -272.26651774
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92216703 eV

  energy without entropy =      -40.92216703  energy(sigma->0) =      -40.92216703


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




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


    POTLOK:  cpu time    0.0790: real time    0.0795
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.3129: real time    0.3139
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0507: real time    0.0509
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.4488: real time    0.4504

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.1252039E-02  (-0.9146015E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6889064 magnetization 

 Broyden mixing:
  rms(total) = 0.70053E-02    rms(broyden)= 0.70053E-02
  rms(prec ) = 0.98130E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6819
  2.3355  2.3355  1.0245  1.2828  1.4310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.17203037
  Ewald energy   TEWEN  =      9220.68883466
  -Hartree energ DENC   =     -9915.55636176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.87544415
  PAW double counting   =      1752.48135796    -1756.73926085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.21957579
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92091500 eV

  energy without entropy =      -40.92091500  energy(sigma->0) =      -40.92091500


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




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


    POTLOK:  cpu time    0.0790: real time    0.0794
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.3009: real time    0.3018
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0509: real time    0.0511
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.4378: real time    0.4392

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.6549975E-03  (-0.1294677E-03)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6889392 magnetization 

 Broyden mixing:
  rms(total) = 0.46576E-02    rms(broyden)= 0.46576E-02
  rms(prec ) = 0.64836E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7360
  2.9656  2.5898  1.6844  1.0274  1.0744  1.0744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.17203037
  Ewald energy   TEWEN  =      9220.68883466
  -Hartree energ DENC   =     -9918.52110604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.88743021
  PAW double counting   =      1747.76828757    -1752.02353055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.26882249
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92026000 eV

  energy without entropy =      -40.92026000  energy(sigma->0) =      -40.92026000


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




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


    POTLOK:  cpu time    0.0794: real time    0.0799
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.3145: real time    0.3153
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0509: real time    0.0510
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.4510: real time    0.4524

 eigenvalue-minimisations  :   474
 total energy-change (2. order) : 0.5054937E-04  (-0.6167531E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6883548 magnetization 

 Broyden mixing:
  rms(total) = 0.26536E-02    rms(broyden)= 0.26536E-02
  rms(prec ) = 0.38255E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9472
  3.9479  2.6224  2.0390  1.8705  0.9425  1.1039  1.1039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.17203037
  Ewald energy   TEWEN  =      9220.68883466
  -Hartree energ DENC   =     -9920.93519717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90340724
  PAW double counting   =      1749.41889797    -1753.67354883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.87124997
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92020945 eV

  energy without entropy =      -40.92020945  energy(sigma->0) =      -40.92020945


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




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


    POTLOK:  cpu time    0.0797: real time    0.0802
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2827: real time    0.2834
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0510: real time    0.0511
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.4193: real time    0.4207

 eigenvalue-minimisations  :   414
 total energy-change (2. order) :-0.5954484E-03  (-0.1894285E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882977 magnetization 

 Broyden mixing:
  rms(total) = 0.15624E-02    rms(broyden)= 0.15623E-02
  rms(prec ) = 0.20862E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0879
  5.4404  2.4911  2.4911  1.5151  1.5151  0.9436  1.1534  1.1534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.17203037
  Ewald energy   TEWEN  =      9220.68883466
  -Hartree energ DENC   =     -9922.90528219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90707962
  PAW double counting   =      1747.55413374    -1751.80751444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.90670292
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92080490 eV

  energy without entropy =      -40.92080490  energy(sigma->0) =      -40.92080490


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




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


    POTLOK:  cpu time    0.0793: real time    0.0797
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.3053: real time    0.3062
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0508: real time    0.0509
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.4419: real time    0.4433

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.3883642E-03  (-0.9941179E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882564 magnetization 

 Broyden mixing:
  rms(total) = 0.79383E-03    rms(broyden)= 0.79382E-03
  rms(prec ) = 0.10689E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2715
  6.9950  3.0195  2.3815  2.2035  1.5423  0.9540  1.1115  1.1181  1.1181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.17203037
  Ewald energy   TEWEN  =      9220.68883466
  -Hartree energ DENC   =     -9924.01798689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.91022591
  PAW double counting   =      1747.17817572    -1751.43219704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -261.79689227
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92119326 eV

  energy without entropy =      -40.92119326  energy(sigma->0) =      -40.92119326


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




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


    POTLOK:  cpu time    0.0783: real time    0.0788
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2947: real time    0.2956
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0508: real time    0.0509
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.4303: real time    0.4317

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.3104587E-03  (-0.3411369E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882682 magnetization 

 Broyden mixing:
  rms(total) = 0.51208E-03    rms(broyden)= 0.51208E-03
  rms(prec ) = 0.63431E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3666
  7.1465  3.9650  2.5767  2.0708  2.0708  1.5663  1.1462  1.1462  0.9504  1.0275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.17203037
  Ewald energy   TEWEN  =      9220.68883466
  -Hartree energ DENC   =     -9924.43270459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90858383
  PAW double counting   =      1747.08119038    -1751.33511112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -261.38094352
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92150372 eV

  energy without entropy =      -40.92150372  energy(sigma->0) =      -40.92150372


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




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


    POTLOK:  cpu time    0.0788: real time    0.0793
    SETDIJ:  cpu time    0.0108: real time    0.0108
     EDDAV:  cpu time    0.2920: real time    0.2928
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0537: real time    0.0538
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.4407: real time    0.4421

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.2836246E-03  (-0.3095349E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882308 magnetization 

 Broyden mixing:
  rms(total) = 0.27581E-03    rms(broyden)= 0.27581E-03
  rms(prec ) = 0.32174E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4266
  7.9835  4.5767  2.6745  2.6033  2.0376  1.5194  1.1350  1.1350  1.1264  0.9846
  0.9163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.17203037
  Ewald energy   TEWEN  =      9220.68883466
  -Hartree energ DENC   =     -9924.58656496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90881819
  PAW double counting   =      1747.52192521    -1751.77575885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -261.22768823
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92178734 eV

  energy without entropy =      -40.92178734  energy(sigma->0) =      -40.92178734


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




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


    POTLOK:  cpu time    0.0797: real time    0.0801
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2889: real time    0.2898
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0508: real time    0.0509
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.4252: real time    0.4266

 eigenvalue-minimisations  :   414
 total energy-change (2. order) :-0.8316518E-04  (-0.7185013E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882308 magnetization 

 Broyden mixing:
  rms(total) = 0.19707E-03    rms(broyden)= 0.19707E-03
  rms(prec ) = 0.21954E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4442
  8.2394  5.1851  2.8201  2.5274  1.8683  1.8683  1.4797  1.1580  1.1580  0.9405
  1.0217  1.0633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.17203037
  Ewald energy   TEWEN  =      9220.68883466
  -Hartree energ DENC   =     -9924.63955041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90871771
  PAW double counting   =      1747.32292788    -1751.57662901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -261.17481800
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92187051 eV

  energy without entropy =      -40.92187051  energy(sigma->0) =      -40.92187051


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




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


    POTLOK:  cpu time    0.0788: real time    0.0793
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.3072: real time    0.3079
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0507: real time    0.0509
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.4430: real time    0.4444

 eigenvalue-minimisations  :   438
 total energy-change (2. order) :-0.3696271E-04  (-0.2116604E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882436 magnetization 

 Broyden mixing:
  rms(total) = 0.73897E-04    rms(broyden)= 0.73896E-04
  rms(prec ) = 0.92497E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4893
  8.4007  5.9350  3.0669  2.5870  2.5870  1.9377  1.4869  1.1606  1.1606  1.0836
  1.0836  0.9295  0.9418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.17203037
  Ewald energy   TEWEN  =      9220.68883466
  -Hartree energ DENC   =     -9924.66204137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90853705
  PAW double counting   =      1747.30586568    -1751.55964060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -261.15210954
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92190747 eV

  energy without entropy =      -40.92190747  energy(sigma->0) =      -40.92190747


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




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


    POTLOK:  cpu time    0.0786: real time    0.0790
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2847: real time    0.2855
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0508: real time    0.0509
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.4200: real time    0.4214

 eigenvalue-minimisations  :   402
 total energy-change (2. order) :-0.2499520E-04  (-0.1737447E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882407 magnetization 

 Broyden mixing:
  rms(total) = 0.51946E-04    rms(broyden)= 0.51946E-04
  rms(prec ) = 0.58533E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5525
  8.7022  6.4021  3.7963  2.7551  2.4767  1.8959  1.8959  1.4329  1.1734  1.1734
  1.0636  1.0636  0.9455  0.9582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.17203037
  Ewald energy   TEWEN  =      9220.68883466
  -Hartree energ DENC   =     -9924.67041715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90851283
  PAW double counting   =      1747.26352055    -1751.51733796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -261.14369204
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92193247 eV

  energy without entropy =      -40.92193247  energy(sigma->0) =      -40.92193247


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




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


    POTLOK:  cpu time    0.0786: real time    0.0791
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.2595: real time    0.2603
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0508: real time    0.0511
    MIXING:  cpu time    0.0049: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.3952: real time    0.3967

 eigenvalue-minimisations  :   344
 total energy-change (2. order) :-0.9181548E-05  (-0.3748860E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882394 magnetization 

 Broyden mixing:
  rms(total) = 0.24054E-04    rms(broyden)= 0.24054E-04
  rms(prec ) = 0.26681E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6020
  8.9019  6.8856  4.4330  2.8697  2.5137  2.5137  1.8771  1.4889  1.1782  1.1782
  1.1207  1.1207  0.9506  0.9993  0.9993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.17203037
  Ewald energy   TEWEN  =      9220.68883466
  -Hartree energ DENC   =     -9924.67849792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850848
  PAW double counting   =      1747.25435811    -1751.50814397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -261.13564766
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194165 eV

  energy without entropy =      -40.92194165  energy(sigma->0) =      -40.92194165


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




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


    POTLOK:  cpu time    0.0785: real time    0.0789
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2515: real time    0.2522
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0508: real time    0.0509
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.3874: real time    0.3887

 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.2874699E-05  (-0.5879437E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882383 magnetization 

 Broyden mixing:
  rms(total) = 0.14827E-04    rms(broyden)= 0.14827E-04
  rms(prec ) = 0.15805E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6172
  9.0507  7.0716  4.6981  2.9143  2.5471  2.5471  2.2070  1.9520  1.4177  1.1631
  1.1631  1.1162  1.1162  0.9458  0.9458  1.0202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.17203037
  Ewald energy   TEWEN  =      9220.68883466
  -Hartree energ DENC   =     -9924.68022634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90849366
  PAW double counting   =      1747.28041123    -1751.53418386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -261.13392052
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194452 eV

  energy without entropy =      -40.92194452  energy(sigma->0) =      -40.92194452


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




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


    POTLOK:  cpu time    0.0784: real time    0.0788
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.2385: real time    0.2392
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0509: real time    0.0511
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.3753: real time    0.3766

 eigenvalue-minimisations  :   306
 total energy-change (2. order) :-0.9140563E-06  (-0.7494028E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882391 magnetization 

 Broyden mixing:
  rms(total) = 0.41419E-05    rms(broyden)= 0.41416E-05
  rms(prec ) = 0.47065E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5965
  9.1144  7.2062  5.0749  3.3301  2.7513  2.4128  2.4128  1.8663  1.4664  1.1635
  1.1635  1.1565  1.1565  0.9910  0.9910  0.9633  0.9205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.17203037
  Ewald energy   TEWEN  =      9220.68883466
  -Hartree energ DENC   =     -9924.68085611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90849825
  PAW double counting   =      1747.27507093    -1751.52885202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -261.13328780
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194544 eV

  energy without entropy =      -40.92194544  energy(sigma->0) =      -40.92194544


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




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


    POTLOK:  cpu time    0.0775: real time    0.0780
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.2318: real time    0.2326
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0508: real time    0.0509
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.3686: real time    0.3700

 eigenvalue-minimisations  :   294
 total energy-change (2. order) :-0.2677345E-06  (-0.3511847E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882389 magnetization 

 Broyden mixing:
  rms(total) = 0.32059E-05    rms(broyden)= 0.32059E-05
  rms(prec ) = 0.34055E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5764
  9.1228  7.3116  5.1697  3.5030  2.8036  2.3890  2.1571  2.1571  1.8875  1.4526
  1.1610  1.1610  1.1388  1.1388  1.0067  0.9473  0.9338  0.9338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.17203037
  Ewald energy   TEWEN  =      9220.68883466
  -Hartree energ DENC   =     -9924.68202547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90851066
  PAW double counting   =      1747.27668030    -1751.53046485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -261.13212765
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194571 eV

  energy without entropy =      -40.92194571  energy(sigma->0) =      -40.92194571


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




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


    POTLOK:  cpu time    0.0785: real time    0.0790
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.2469: real time    0.2481
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0510: real time    0.0511
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    0.3841: real time    0.3859

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.8503230E-07  (-0.5113624E-10)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882389 magnetization 

 Broyden mixing:
  rms(total) = 0.17882E-05    rms(broyden)= 0.17882E-05
  rms(prec ) = 0.18716E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5778
  9.1696  7.3975  5.4112  3.9702  2.9146  2.6379  2.4792  1.9729  1.9729  1.4392
  1.2459  1.1590  1.1590  1.1159  1.1159  0.9723  0.9723  0.9360  0.9360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.17203037
  Ewald energy   TEWEN  =      9220.68883466
  -Hartree energ DENC   =     -9924.68190969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850828
  PAW double counting   =      1747.27807533    -1751.53185771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -261.13224331
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194579 eV

  energy without entropy =      -40.92194579  energy(sigma->0) =      -40.92194579


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




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


    POTLOK:  cpu time    0.0792: real time    0.0797
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2142: real time    0.2147
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0507: real time    0.0508
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.3514: real time    0.3525

 eigenvalue-minimisations  :   270
 total energy-change (2. order) :-0.4111507E-07  (-0.2521520E-10)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882389 magnetization 

 Broyden mixing:
  rms(total) = 0.58425E-06    rms(broyden)= 0.58424E-06
  rms(prec ) = 0.61468E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5203
  9.2016  7.3726  5.5230  4.0026  2.8967  2.6496  2.4330  1.8918  1.7750  1.7750
  1.5015  1.1664  1.1664  1.1384  1.1384  1.0039  0.9704  0.9392  0.9300  0.9300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.17203037
  Ewald energy   TEWEN  =      9220.68883466
  -Hartree energ DENC   =     -9924.68171619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850642
  PAW double counting   =      1747.27523586    -1751.52901859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -261.13243463
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194583 eV

  energy without entropy =      -40.92194583  energy(sigma->0) =      -40.92194583


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




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


    POTLOK:  cpu time    0.0792: real time    0.0797
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3957: real time    0.3969
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.4771: real time    0.4788

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.4110689E-08  (-0.1821971E-11)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882389 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.17203037
  Ewald energy   TEWEN  =      9220.68883466
  -Hartree energ DENC   =     -9924.68171997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850614
  PAW double counting   =      1747.27528817    -1751.52907099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -261.13243049
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92194584 eV

  energy without entropy =      -40.92194584  energy(sigma->0) =      -40.92194584


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




 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 -60.4631       2 -60.4631       3 -41.1350       4 -41.1350       5 -73.2423
       6 -73.2423
 
 
 
 E-fermi :  -4.0099     XC(G=0):  -1.5209     alpha+bet : -1.2472


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.3197      2.00000
      2     -21.1150      2.00000
      3     -18.2724      2.00000
      4     -13.8291      2.00000
      5     -11.4615      2.00000
      6     -10.2564      2.00000
      7      -9.1176      2.00000
      8      -7.0767      2.00000
      9      -5.0407      2.00000
     10      -4.1377      2.00000
     11       0.1187      0.00000
     12       0.3061      0.00000
     13       1.0371      0.00000
     14       1.1755      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9243      2.00000
      2     -20.8112      2.00000
      3     -17.9789      2.00000
      4     -13.4371      2.00000
      5     -11.9778      2.00000
      6     -11.2609      2.00000
      7      -9.3736      2.00000
      8      -8.5722      2.00000
      9      -5.0612      2.00000
     10      -4.0586      2.00000
     11       0.5860      0.00000
     12       0.6605      0.00000
     13       1.5748      0.00000
     14       1.7146      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7562      2.00000
      2     -20.1208      2.00000
      3     -17.3878      2.00000
      4     -14.5551      2.00000
      5     -12.2997      2.00000
      6     -12.0064      2.00000
      7     -10.8013      2.00000
      8      -9.7705      2.00000
      9      -5.2711      2.00000
     10      -4.2569      2.00000
     11       0.8702      0.00000
     12       1.8219      0.00000
     13       1.8981      0.00000
     14       3.1906      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.8998      2.00000
      2     -20.7446      2.00000
      3     -16.8085      2.00000
      4     -14.7174      2.00000
      5     -14.3542      2.00000
      6     -12.5505      2.00000
      7     -10.7376      2.00000
      8      -9.6539      2.00000
      9      -5.6273      2.00000
     10      -5.0530      2.00000
     11       1.4955      0.00000
     12       3.3249      0.00000
     13       3.6838      0.00000
     14       4.4991      0.00000

 k-point     5 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.8994      2.00000
      2     -22.7394      2.00000
      3     -16.4608      2.00000
      4     -13.0248      2.00000
      5     -12.4610      2.00000
      6      -9.9040      2.00000
      7      -9.0413      2.00000
      8      -7.7136      2.00000
      9      -5.5855      2.00000
     10      -4.6799      2.00000
     11       0.5382      0.00000
     12       0.7295      0.00000
     13       1.6126      0.00000
     14       1.7430      0.00000

 k-point     6 :       0.1429    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.5073      2.00000
      2     -22.3882      2.00000
      3     -16.2632      2.00000
      4     -12.6917      2.00000
      5     -12.3220      2.00000
      6     -11.5357      2.00000
      7      -9.5355      2.00000
      8      -8.8843      2.00000
      9      -5.4086      2.00000
     10      -4.6004      2.00000
     11       1.0252      0.00000
     12       1.0593      0.00000
     13       2.1474      0.00000
     14       2.2883      0.00000

 k-point     7 :       0.2857    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.3530      2.00000
      2     -21.4281      2.00000
      3     -16.4828      2.00000
      4     -13.6715      2.00000
      5     -13.3760      2.00000
      6     -11.5649      2.00000
      7     -10.8612      2.00000
      8      -9.4701      2.00000
      9      -5.3396      2.00000
     10      -4.7716      2.00000
     11       1.1578      0.00000
     12       2.3398      0.00000
     13       2.7088      0.00000
     14       3.7741      0.00000

 k-point     8 :       0.4286    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.5500      2.00000
      2     -20.8472      2.00000
      3     -17.7232      2.00000
      4     -16.0730      2.00000
      5     -12.9653      2.00000
      6     -11.5311      2.00000
      7     -10.2288      2.00000
      8      -9.5964      2.00000
      9      -5.7527      2.00000
     10      -5.4880      2.00000
     11       1.8430      0.00000
     12       3.4763      0.00000
     13       3.8168      0.00000
     14       4.7850      0.00000

 k-point     9 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.6639      2.00000
      2     -24.6639      2.00000
      3     -14.2837      2.00000
      4     -14.2837      2.00000
      5     -10.6982      2.00000
      6     -10.6982      2.00000
      7      -8.9368      2.00000
      8      -8.9368      2.00000
      9      -5.6795      2.00000
     10      -5.6795      2.00000
     11       1.8406      0.00000
     12       1.8406      0.00000
     13       2.4219      0.00000
     14       2.4219      0.00000

 k-point    10 :       0.1429    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2839      2.00000
      2     -24.2839      2.00000
      3     -14.1486      2.00000
      4     -14.1486      2.00000
      5     -10.9723      2.00000
      6     -10.9723      2.00000
      7     -10.0421      2.00000
      8     -10.0421      2.00000
      9      -5.5371      2.00000
     10      -5.5371      2.00000
     11       2.2541      0.00000
     12       2.2541      0.00000
     13       2.8562      0.00000
     14       2.8562      0.00000

 k-point    11 :       0.2857    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.1817      2.00000
      2     -23.1817      2.00000
      3     -15.0975      2.00000
      4     -15.0975      2.00000
      5     -12.1597      2.00000
      6     -12.1597      2.00000
      7      -9.8253      2.00000
      8      -9.8253      2.00000
      9      -5.4868      2.00000
     10      -5.4868      2.00000
     11       2.2922      0.00000
     12       2.2922      0.00000
     13       3.8149      0.00000
     14       3.8149      0.00000

 k-point    12 :       0.4286    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.6355      2.00000
      2     -21.6355      2.00000
      3     -17.5633      2.00000
      4     -17.5633      2.00000
      5     -11.5371      2.00000
      6     -11.5371      2.00000
      7      -9.5346      2.00000
      8      -9.5346      2.00000
      9      -5.7899      2.00000
     10      -5.7899      2.00000
     11       2.1367      0.00000
     12       2.1367      0.00000
     13       4.1180      0.00000
     14       4.1180      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
 10.342  13.756  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.756  18.297  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.468   0.003   0.000   8.750  -0.005  -0.000
 -0.002  -0.002   0.003  -4.476  -0.000  -0.005   8.766   0.000
  0.000   0.000   0.000  -0.000  -4.477  -0.000   0.000   8.767
  0.018   0.023   8.750  -0.005  -0.000 -19.282   0.010   0.000
  0.005   0.007  -0.005   8.766   0.000   0.010 -19.315  -0.000
 -0.000  -0.000  -0.000   0.000   8.767   0.000  -0.000 -19.316
 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    0.0509: real time    0.0510
    FORLOC:  cpu time    0.0085: real time    0.0086
    FORNL :  cpu time    0.0131: real time    0.0134
    STRESS:  cpu time    0.1389: real time    0.1396
    FORCOR:  cpu time    0.0880: real time    0.0884
    FORHAR:  cpu time    0.0259: real time    0.0263
    MIXING:  cpu time    0.0054: real time    0.0055
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.41902

 E6    (eV) :    -0.3034
 E8    (eV) :    -0.1156
 % E8        : 27.60
    FORVDW:  cpu time    0.0241: real time    0.0262

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     5.17203     5.17203     5.17203
  Ewald    9866.50970-10480.81416  9834.99277    -0.00000     0.00000    -0.00000
  Hartree  9860.50081 -9788.32285  9852.50366    -0.00000     0.00000     0.00000
  E(xc)     -79.46340   -80.34701   -79.46360    -0.00000     0.00000     0.00000
  Local  -19945.90938 20014.77698-19912.25935     0.00000    -0.00000     0.00000
  n-local   -35.76355   -43.42676   -36.18741    -0.00000     0.00000     0.22708
  augment     1.21708     2.43125     1.36898    -0.00000    -0.00000    -0.00000
  Kinetic   327.26584   369.56524   333.40957     0.00000    -0.00000    -1.56410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42342    -0.06743    -0.42701     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89429    -1.03271    -0.89036     0.00000     0.00000     0.00000
  in kB      -4.16117    -4.80525    -4.14286     0.00000     0.00000     0.00000
  external pressure =       -4.37 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      344.33
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 36.000000000  0.000000000     0.000000000  0.027777778  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 36.000000000  4.019559860     0.420249298  0.027777778  0.248783458


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.304E-08 -.215E+03 -.748E+01   -.666E-07 0.221E+03 0.933E+01   -.252E-18 -.566E+01 -.177E+01   -.489E-14 0.307E-05 0.126E-05
   0.529E-07 0.215E+03 -.748E+01   0.666E-07 -.221E+03 0.933E+01   -.394E-17 0.566E+01 -.177E+01   0.758E-14 -.307E-05 0.126E-05
   0.637E-10 -.173E+03 -.102E+02   -.141E-08 0.178E+03 0.114E+02   0.241E-19 -.526E+01 -.129E+01   -.398E-15 -.130E-05 -.154E-06
   0.222E-07 0.173E+03 -.102E+02   0.141E-08 -.178E+03 0.114E+02   0.326E-19 0.526E+01 -.129E+01   0.552E-15 0.130E-05 -.154E-06
   0.165E-08 -.222E+03 0.131E+02   -.701E-07 0.246E+03 -.208E+02   -.229E-17 -.239E+02 0.769E+01   -.620E-14 -.344E-05 0.226E-06
   0.167E-06 0.222E+03 0.131E+02   0.701E-07 -.246E+03 -.208E+02   0.230E-17 0.239E+02 0.769E+01   0.251E-14 0.344E-05 0.226E-06
 -----------------------------------------------------------------------------------------------
   0.246E-06 0.502E-05 -.927E+01   -.138E-13 0.284E-13 -.355E-14   -.412E-17 0.000E+00 0.927E+01   -.851E-15 -.499E-11 0.266E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.38443      2.34553         0.000000      0.156638      0.072948
      1.18977     35.61557      0.33575         0.000000     -0.156638      0.072948
      0.00000      1.47913      2.60717         0.000000     -0.325752     -0.073479
      1.18977     34.52087      0.59739         0.000000      0.325752     -0.073479
      0.00000      0.28453      0.86320        -0.000000     -0.231638      0.000531
      1.18977     35.71547      2.87298        -0.000000      0.231638      0.000531
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000079


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.34096386 eV

  energy  without entropy=      -41.34096386  energy(sigma->0) =      -41.34096386
  enthalpy is  TOTEN    =       -41.34074895 eV   P V=        0.00021491



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


    POTLOK:  cpu time    0.0829: real time    0.0831


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


     LOOP+:  cpu time   11.0404: real time   11.1041
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    57285. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       5342. kBytes
   fftplans  :       6794. kBytes
   grid      :      12144. kBytes
   one-center:          3. kBytes
   wavefun   :       3002. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       12.042
                            User time (sec):       11.564
                          System time (sec):        0.479
                         Elapsed time (sec):       12.141
  
                   Maximum memory used (kb):      101096.
                   Average memory used (kb):           0.
  
                          Minor page faults:        34480
                          Major page faults:            0
                 Voluntary context switches:         2010
