 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  13:03:50
 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: c1 h1 n1                                
  positions in direct lattice
  velocities 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  0.000  0.000-   2 1.09   3 1.16
   2  0.000  0.000  0.257-   1 1.09
   3  0.000  0.000  0.727-   1 1.16
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =    12.0000000000
 C/A-ratio  =     0.3537868651
  
  Lattice vectors:
  
 A1 = (  12.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  12.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.2454423810)


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 tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry C_4v.


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 tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_4v.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  8 operations are pure point group operations),
 and found     1 'primitive' translations

 
 

Automatic generation of k-mesh.
 generate k-points for:    2    2    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    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    3     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    4     1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    6    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
    7    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    8    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      2.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.250000      2.000000
  0.500000  0.000000  0.250000      4.000000
  0.500000  0.500000  0.250000      2.000000
  0.000000  0.000000  0.500000      1.000000
  0.500000  0.000000  0.500000      2.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.041667  0.000000  0.000000      2.000000
  0.041667  0.041667  0.000000      1.000000
  0.000000  0.000000  0.058887      2.000000
  0.041667  0.000000  0.058887      4.000000
  0.041667  0.041667  0.058887      2.000000
  0.000000  0.000000  0.117773      1.000000
  0.041667  0.000000  0.117773      2.000000
  0.041667  0.041667  0.117773      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=     10
   number of dos      NEDOS =    301   number of ions     NIONS =      3
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 501760
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10298
   dimension x,y,z NGX =   112 NGY =  112 NGZ =   40
   dimension x,y,z NGXF=   224 NGYF=  224 NGZF=   80
   support grid    NGXF=   224 NGYF=  224 NGZF=   80
   ions per type =               1   1   1
   NGX,Y,Z   is equivalent  to a cutoff of  15.52, 15.52, 15.66 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  31.03, 31.03, 31.33 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  c1 h1 n1                                

 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.  27.67 27.67  9.79*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=  -0.329E-26a.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 =      10.0000    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 =  0.25E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     203.78      1375.18
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.415572  0.785317  2.349728  0.172700
  Thomas-Fermi vector in A             =   1.374602
 
 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            5
 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 :      611.34
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
    12.000000000 12.000000000  4.245442381     0.083333333  0.083333333  0.235546713


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.062
   0.04166667  0.00000000  0.00000000       0.125
   0.04166667  0.04166667  0.00000000       0.062
   0.00000000  0.00000000  0.05888668       0.125
   0.04166667  0.00000000  0.05888668       0.250
   0.04166667  0.04166667  0.05888668       0.125
   0.00000000  0.00000000  0.11777336       0.062
   0.04166667  0.00000000  0.11777336       0.125
   0.04166667  0.04166667  0.11777336       0.062
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.062
   0.50000000  0.00000000  0.00000000       0.125
   0.50000000  0.50000000  0.00000000       0.062
   0.00000000  0.00000000  0.25000000       0.125
   0.50000000  0.00000000  0.25000000       0.250
   0.50000000  0.50000000  0.25000000       0.125
   0.00000000  0.00000000  0.50000000       0.062
   0.50000000  0.00000000  0.50000000       0.125
   0.50000000  0.50000000  0.50000000       0.062
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.00000000  0.00000000  0.25656306
   0.00000000  0.00000000  0.72687504
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   0.00000000  0.00000000  1.08922369
   0.00000000  0.00000000  3.08590608
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   31435
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   31388
 k-point  3 :   0.5000 0.5000 0.0000  plane waves:   31440
 k-point  4 :   0.0000 0.0000 0.2500  plane waves:   31444
 k-point  5 :   0.5000 0.0000 0.2500  plane waves:   31408
 k-point  6 :   0.5000 0.5000 0.2500  plane waves:   31400
 k-point  7 :   0.0000 0.0000 0.5000  plane waves:   31404
 k-point  8 :   0.5000 0.0000 0.5000  plane waves:   31408
 k-point  9 :   0.5000 0.5000 0.5000  plane waves:   31552

 maximum and minimum number of plane-waves per node :      4014     3864

 maximum number of plane-waves:     31552
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   27   IZMAX=    9
   IXMIN=  -28   IYMIN=  -28   IZMIN=  -10


 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    69231. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       7000. kBytes
   fftplans  :      10493. kBytes
   grid      :      18891. kBytes
   one-center:          3. kBytes
   wavefun   :       2844. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 55   NGZ = 19
  (NGX  =224   NGY  =224   NGZ  = 80)
  gives a total of  57475 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      10.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          557 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.209
 Maximum number of real-space cells 2x 2x 5
 Maximum number of reciprocal cells 4x 4x 2

    FEWALD:  cpu time    0.0027: real time    0.0027


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


    POTLOK:  cpu time    0.1597: real time    0.1693
    SETDIJ:  cpu time    0.0008: real time    0.0009
     EDDAV:  cpu time    0.2376: real time    0.2440
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3986: real time    0.4147

 eigenvalue-minimisations  :   180
 total energy-change (2. order) : 0.8246554E+02  (-0.2847625E+03)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.72826533
  Ewald energy   TEWEN  =       232.41223320
  -Hartree energ DENC   =      -546.22562576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64696652
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000118
  eigenvalues    EBANDS =       -60.51533817
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        82.46554039 eV

  energy without entropy =       82.46554158  energy(sigma->0) =       82.46554099


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




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


     EDDAV:  cpu time    0.3279: real time    0.3288
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3280: real time    0.3289

 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.8523869E+02  (-0.7453547E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.72826533
  Ewald energy   TEWEN  =       232.41223320
  -Hartree energ DENC   =      -546.22562576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64696652
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -145.75402524
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.77314549 eV

  energy without entropy =       -2.77314549  energy(sigma->0) =       -2.77314549


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




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


     EDDAV:  cpu time    0.3094: real time    0.3103
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3095: real time    0.3105

 eigenvalue-minimisations  :   290
 total energy-change (2. order) :-0.1890448E+02  (-0.1889301E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.72826533
  Ewald energy   TEWEN  =       232.41223320
  -Hartree energ DENC   =      -546.22562576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64696652
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -164.65850509
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.67762534 eV

  energy without entropy =      -21.67762534  energy(sigma->0) =      -21.67762534


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




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


     EDDAV:  cpu time    0.3316: real time    0.3329
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3317: real time    0.3330

 eigenvalue-minimisations  :   284
 total energy-change (2. order) :-0.3249675E+00  (-0.3249338E+00)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.72826533
  Ewald energy   TEWEN  =       232.41223320
  -Hartree energ DENC   =      -546.22562576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64696652
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -164.98347262
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.00259287 eV

  energy without entropy =      -22.00259287  energy(sigma->0) =      -22.00259287


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




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


     EDDAV:  cpu time    0.2758: real time    0.2767
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0691: real time    0.0694
    MIXING:  cpu time    0.0067: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    0.3517: real time    0.3533

 eigenvalue-minimisations  :   246
 total energy-change (2. order) :-0.1130771E-02  (-0.1130747E-02)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3540191 magnetization 

 Broyden mixing:
  rms(total) = 0.84958E+00    rms(broyden)= 0.84956E+00
  rms(prec ) = 0.10099E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.72826533
  Ewald energy   TEWEN  =       232.41223320
  -Hartree energ DENC   =      -546.22562576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64696652
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -164.98460339
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.00372364 eV

  energy without entropy =      -22.00372364  energy(sigma->0) =      -22.00372364


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




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


    POTLOK:  cpu time    0.1426: real time    0.1433
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2975: real time    0.2982
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0654: real time    0.0656
    MIXING:  cpu time    0.0066: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.5141: real time    0.5159

 eigenvalue-minimisations  :   258
 total energy-change (2. order) : 0.1622874E+01  (-0.5060589E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3021037 magnetization 

 Broyden mixing:
  rms(total) = 0.46745E+00    rms(broyden)= 0.46745E+00
  rms(prec ) = 0.52984E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2581
  1.2581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.72826533
  Ewald energy   TEWEN  =       232.41223320
  -Hartree energ DENC   =      -564.96372060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.70033533
  PAW double counting   =       504.80280776     -506.78069205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -145.46838721
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.38085009 eV

  energy without entropy =      -20.38085009  energy(sigma->0) =      -20.38085009


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




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


    POTLOK:  cpu time    0.1424: real time    0.1432
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2914: real time    0.2921
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0656: real time    0.0657
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.5074: real time    0.5091

 eigenvalue-minimisations  :   274
 total energy-change (2. order) : 0.3153859E+00  (-0.1527580E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3081792 magnetization 

 Broyden mixing:
  rms(total) = 0.23896E+00    rms(broyden)= 0.23896E+00
  rms(prec ) = 0.26894E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3810
  0.7641  1.9979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.72826533
  Ewald energy   TEWEN  =       232.41223320
  -Hartree energ DENC   =      -572.95932245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.15256945
  PAW double counting   =       683.88513183     -685.94269096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -137.52995872
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.06546417 eV

  energy without entropy =      -20.06546417  energy(sigma->0) =      -20.06546417


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




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


    POTLOK:  cpu time    0.1501: real time    0.1508
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2995: real time    0.3003
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0669: real time    0.0671
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.5249: real time    0.5265

 eigenvalue-minimisations  :   268
 total energy-change (2. order) : 0.6907606E-01  (-0.3759326E-01)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2940440 magnetization 

 Broyden mixing:
  rms(total) = 0.88241E-01    rms(broyden)= 0.88240E-01
  rms(prec ) = 0.97721E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5034
  2.1505  1.6597  0.7001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.72826533
  Ewald energy   TEWEN  =       232.41223320
  -Hartree energ DENC   =      -578.87761745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.50085335
  PAW double counting   =       837.65100976     -839.75424421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.84519623
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99638811 eV

  energy without entropy =      -19.99638811  energy(sigma->0) =      -19.99638811


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




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


    POTLOK:  cpu time    0.1450: real time    0.1457
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2454: real time    0.2462
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0655: real time    0.0656
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.4633: real time    0.4649

 eigenvalue-minimisations  :   210
 total energy-change (2. order) : 0.7448862E-02  (-0.2614903E-02)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2952840 magnetization 

 Broyden mixing:
  rms(total) = 0.14819E-01    rms(broyden)= 0.14819E-01
  rms(prec ) = 0.23688E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4121
  2.3347  1.5924  0.7125  1.0090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.72826533
  Ewald energy   TEWEN  =       232.41223320
  -Hartree energ DENC   =      -579.24555975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.51452310
  PAW double counting   =       901.45025438     -903.53346754
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.50349612
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98893925 eV

  energy without entropy =      -19.98893925  energy(sigma->0) =      -19.98893925


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




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


    POTLOK:  cpu time    0.1440: real time    0.1446
    SETDIJ:  cpu time    0.0032: real time    0.0032
     EDDAV:  cpu time    0.2305: real time    0.2311
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0655: real time    0.0657
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.4499: real time    0.4513

 eigenvalue-minimisations  :   208
 total energy-change (2. order) : 0.6382465E-03  (-0.1191024E-03)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2954639 magnetization 

 Broyden mixing:
  rms(total) = 0.78761E-02    rms(broyden)= 0.78761E-02
  rms(prec ) = 0.16022E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5054
  2.1810  2.1065  1.6429  0.7071  0.8894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.72826533
  Ewald energy   TEWEN  =       232.41223320
  -Hartree energ DENC   =      -579.87293196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.53941031
  PAW double counting   =       910.03111943     -912.11458320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.90012226
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98830101 eV

  energy without entropy =      -19.98830101  energy(sigma->0) =      -19.98830101


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




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


    POTLOK:  cpu time    0.1443: real time    0.1449
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2302: real time    0.2308
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0650: real time    0.0652
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    0.4485: real time    0.4500

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.1652604E-03  (-0.8927646E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2952755 magnetization 

 Broyden mixing:
  rms(total) = 0.39248E-02    rms(broyden)= 0.39248E-02
  rms(prec ) = 0.93223E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5898
  2.8976  2.3780  0.7071  0.9971  1.1811  1.3782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.72826533
  Ewald energy   TEWEN  =       232.41223320
  -Hartree energ DENC   =      -580.74462296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.56377233
  PAW double counting   =       907.12507853     -909.20794625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.05355458
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98846627 eV

  energy without entropy =      -19.98846627  energy(sigma->0) =      -19.98846627


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




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


    POTLOK:  cpu time    0.1439: real time    0.1446
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.2458: real time    0.2465
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0667: real time    0.0669
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.4637: real time    0.4653

 eigenvalue-minimisations  :   206
 total energy-change (2. order) : 0.3286765E-04  (-0.2714427E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2953119 magnetization 

 Broyden mixing:
  rms(total) = 0.26528E-02    rms(broyden)= 0.26528E-02
  rms(prec ) = 0.61925E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8026
  3.6956  2.3744  2.3744  1.4866  0.7074  1.0417  0.9384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.72826533
  Ewald energy   TEWEN  =       232.41223320
  -Hartree energ DENC   =      -581.11326191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.56915293
  PAW double counting   =       906.47633739     -908.55700724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.69246123
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98843340 eV

  energy without entropy =      -19.98843340  energy(sigma->0) =      -19.98843340


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




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


    POTLOK:  cpu time    0.1373: real time    0.1379
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2364: real time    0.2370
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0653: real time    0.0654
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.4467: real time    0.4481

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.8581889E-03  (-0.2748199E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951284 magnetization 

 Broyden mixing:
  rms(total) = 0.16315E-02    rms(broyden)= 0.16315E-02
  rms(prec ) = 0.29140E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8311
  4.4410  2.5660  2.0681  1.5808  0.7077  0.9074  1.1888  1.1888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.72826533
  Ewald energy   TEWEN  =       232.41223320
  -Hartree energ DENC   =      -581.67408515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.58007618
  PAW double counting   =       904.86941822     -906.95063036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.14287714
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98929159 eV

  energy without entropy =      -19.98929159  energy(sigma->0) =      -19.98929159


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




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


    POTLOK:  cpu time    0.1350: real time    0.1357
    SETDIJ:  cpu time    0.0031: real time    0.0031
     EDDAV:  cpu time    0.2366: real time    0.2372
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0652: real time    0.0654
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    0.4474: real time    0.4488

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.8135631E-03  (-0.6668404E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951803 magnetization 

 Broyden mixing:
  rms(total) = 0.10319E-02    rms(broyden)= 0.10319E-02
  rms(prec ) = 0.18698E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1246
  6.2468  3.0449  2.3908  2.2358  1.4846  0.7077  0.9236  1.0435  1.0435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.72826533
  Ewald energy   TEWEN  =       232.41223320
  -Hartree energ DENC   =      -581.69644968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57712623
  PAW double counting   =       904.35544419     -906.43657361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.11845896
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99010515 eV

  energy without entropy =      -19.99010515  energy(sigma->0) =      -19.99010515


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




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


    POTLOK:  cpu time    0.1323: real time    0.1331
    SETDIJ:  cpu time    0.0086: real time    0.0087
     EDDAV:  cpu time    0.2455: real time    0.2461
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0680: real time    0.0682
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    0.4619: real time    0.4634

 eigenvalue-minimisations  :   198
 total energy-change (2. order) :-0.7853755E-03  (-0.8709799E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951599 magnetization 

 Broyden mixing:
  rms(total) = 0.50399E-03    rms(broyden)= 0.50399E-03
  rms(prec ) = 0.90980E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1859
  7.0383  3.2740  2.5533  1.9197  1.9197  1.4512  0.7076  1.1078  0.9435  0.9435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.72826533
  Ewald energy   TEWEN  =       232.41223320
  -Hartree energ DENC   =      -581.76152301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57657721
  PAW double counting   =       905.45912515     -907.54040315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.05347340
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99089053 eV

  energy without entropy =      -19.99089053  energy(sigma->0) =      -19.99089053


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




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


    POTLOK:  cpu time    0.1313: real time    0.1320
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2528: real time    0.2534
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0653: real time    0.0655
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    0.4584: real time    0.4599

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.2595405E-03  (-0.2549484E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951253 magnetization 

 Broyden mixing:
  rms(total) = 0.39585E-03    rms(broyden)= 0.39585E-03
  rms(prec ) = 0.59314E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3927
  8.2052  4.4908  2.7863  2.4508  2.1750  1.4676  0.7076  1.0620  1.0620  0.9397
  0.9726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.72826533
  Ewald energy   TEWEN  =       232.41223320
  -Hartree energ DENC   =      -581.75266309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57569573
  PAW double counting   =       905.54432163     -907.62542430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.06188670
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99115007 eV

  energy without entropy =      -19.99115007  energy(sigma->0) =      -19.99115007


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




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


    POTLOK:  cpu time    0.1323: real time    0.1329
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.2541: real time    0.2547
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0655: real time    0.0658
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    0.4626: real time    0.4642

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.9801607E-04  (-0.7760506E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951468 magnetization 

 Broyden mixing:
  rms(total) = 0.17786E-03    rms(broyden)= 0.17786E-03
  rms(prec ) = 0.28460E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4007
  8.1487  4.6088  2.6641  2.6641  2.3769  2.0964  1.4523  0.7076  1.1517  0.9309
  1.0034  1.0034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.72826533
  Ewald energy   TEWEN  =       232.41223320
  -Hartree energ DENC   =      -581.74604311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57505418
  PAW double counting   =       905.21921012     -907.30022423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.06805171
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99124808 eV

  energy without entropy =      -19.99124808  energy(sigma->0) =      -19.99124808


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




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


    POTLOK:  cpu time    0.1352: real time    0.1358
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2542: real time    0.2548
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0652: real time    0.0654
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    0.4640: real time    0.4654

 eigenvalue-minimisations  :   214
 total energy-change (2. order) :-0.3579788E-04  (-0.1920994E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951432 magnetization 

 Broyden mixing:
  rms(total) = 0.19031E-03    rms(broyden)= 0.19031E-03
  rms(prec ) = 0.22169E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4830
  8.7196  5.6066  3.5628  2.5739  2.4617  2.1907  1.4527  0.7076  1.0681  1.0681
  0.9223  0.9721  0.9721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.72826533
  Ewald energy   TEWEN  =       232.41223320
  -Hartree energ DENC   =      -581.75760460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57539886
  PAW double counting   =       905.19761032     -907.27881413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.05668101
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128388 eV

  energy without entropy =      -19.99128388  energy(sigma->0) =      -19.99128388


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




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


    POTLOK:  cpu time    0.1364: real time    0.1371
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2543: real time    0.2549
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0657: real time    0.0658
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    0.4646: real time    0.4662

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.4356910E-05  (-0.2106191E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951440 magnetization 

 Broyden mixing:
  rms(total) = 0.11088E-03    rms(broyden)= 0.11088E-03
  rms(prec ) = 0.12607E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5666
  8.9850  6.0455  3.8511  2.6825  2.6825  2.3027  2.0934  1.3991  0.7076  1.2585
  1.0059  1.0059  0.9305  0.9827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.72826533
  Ewald energy   TEWEN  =       232.41223320
  -Hartree energ DENC   =      -581.75584460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57530769
  PAW double counting   =       905.20963928     -907.29078546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.05841183
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128824 eV

  energy without entropy =      -19.99128824  energy(sigma->0) =      -19.99128824


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




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


    POTLOK:  cpu time    0.1349: real time    0.1355
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.3975: real time    0.3986
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0652: real time    0.0654
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    0.6064: real time    0.6083

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.3397290E-05  (-0.1358272E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951420 magnetization 

 Broyden mixing:
  rms(total) = 0.32238E-04    rms(broyden)= 0.32237E-04
  rms(prec ) = 0.34691E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5644
  9.5132  6.5286  4.3296  2.9427  2.3609  2.3609  2.1873  1.4398  0.7076  1.1315
  1.1315  1.0025  1.0025  0.9317  0.8958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.72826533
  Ewald energy   TEWEN  =       232.41223320
  -Hartree energ DENC   =      -581.75614399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57531282
  PAW double counting   =       905.26487374     -907.34597051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.05817037
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129163 eV

  energy without entropy =      -19.99129163  energy(sigma->0) =      -19.99129163


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




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


    POTLOK:  cpu time    0.1337: real time    0.1344
    SETDIJ:  cpu time    0.0040: real time    0.0040
     EDDAV:  cpu time    0.2736: real time    0.2742
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0654: real time    0.0655
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    0.4845: real time    0.4860

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1987594E-06  (-0.1077589E-08)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951428 magnetization 

 Broyden mixing:
  rms(total) = 0.26160E-04    rms(broyden)= 0.26160E-04
  rms(prec ) = 0.29137E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5709
  9.6736  6.8032  4.4534  3.0376  2.5703  2.2315  2.2315  1.7290  1.3935  1.3935
  0.7076  1.0236  1.0236  0.9743  0.9743  0.9139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.72826533
  Ewald energy   TEWEN  =       232.41223320
  -Hartree energ DENC   =      -581.75568070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528119
  PAW double counting   =       905.25459432     -907.33568836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.05860496
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129183 eV

  energy without entropy =      -19.99129183  energy(sigma->0) =      -19.99129183


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




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


    POTLOK:  cpu time    0.1367: real time    0.1374
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.2367: real time    0.2374
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0655: real time    0.0658
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    0.4489: real time    0.4506

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.2659161E-06  (-0.7241479E-09)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951435 magnetization 

 Broyden mixing:
  rms(total) = 0.63718E-05    rms(broyden)= 0.63717E-05
  rms(prec ) = 0.73542E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5509
  9.7330  6.9335  4.6337  3.3654  2.7137  2.4266  2.1560  1.9461  1.3783  1.3783
  0.7076  1.1290  1.0278  1.0029  0.9587  0.9587  0.9163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.72826533
  Ewald energy   TEWEN  =       232.41223320
  -Hartree energ DENC   =      -581.75572511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528053
  PAW double counting   =       905.24893937     -907.33003957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.05855400
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129210 eV

  energy without entropy =      -19.99129210  energy(sigma->0) =      -19.99129210


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




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


    POTLOK:  cpu time    0.1389: real time    0.1395
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.2338: real time    0.2344
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0659: real time    0.0661
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    0.4496: real time    0.4510

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.7557696E-07  (-0.2151839E-09)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951435 magnetization 

 Broyden mixing:
  rms(total) = 0.24303E-05    rms(broyden)= 0.24302E-05
  rms(prec ) = 0.28914E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5602
  9.7286  6.9747  4.7000  3.5274  2.8346  2.4763  2.2118  2.1102  2.1102  1.3765
  1.3765  0.7076  1.0606  1.0606  0.9727  0.9727  0.9269  0.9549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.72826533
  Ewald energy   TEWEN  =       232.41223320
  -Hartree energ DENC   =      -581.75579817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528345
  PAW double counting   =       905.24461849     -907.32572062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.05848200
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129217 eV

  energy without entropy =      -19.99129217  energy(sigma->0) =      -19.99129217


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




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


    POTLOK:  cpu time    0.1412: real time    0.1419
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.2398: real time    0.2403
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0653: real time    0.0655
    MIXING:  cpu time    0.0080: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    0.4563: real time    0.4577

 eigenvalue-minimisations  :   196
 total energy-change (2. order) :-0.3147295E-07  (-0.7773493E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951433 magnetization 

 Broyden mixing:
  rms(total) = 0.85925E-06    rms(broyden)= 0.85923E-06
  rms(prec ) = 0.10089E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5236
  9.7475  6.9710  4.7426  3.7915  3.0446  2.6811  2.4408  2.1721  1.5846  1.5165
  1.5165  0.7076  1.0951  1.0951  0.9793  0.9793  0.9253  1.0039  0.9545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.72826533
  Ewald energy   TEWEN  =       232.41223320
  -Hartree energ DENC   =      -581.75581804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528487
  PAW double counting   =       905.24466577     -907.32576773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.05846375
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129221 eV

  energy without entropy =      -19.99129221  energy(sigma->0) =      -19.99129221


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




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


    POTLOK:  cpu time    0.1421: real time    0.1428
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2697: real time    0.2705
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.4128: real time    0.4143

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.2842512E-08  (-0.4468648E-11)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951433 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.72826533
  Ewald energy   TEWEN  =       232.41223320
  -Hartree energ DENC   =      -581.75579639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528360
  PAW double counting   =       905.24454888     -907.32565113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -129.05848384
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129221 eV

  energy without entropy =      -19.99129221  energy(sigma->0) =      -19.99129221


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




 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 -60.1757       2 -43.9809       3 -73.8225
 
 
 
 E-fermi :  -8.7155     XC(G=0):  -0.8945     alpha+bet : -0.3512


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9354      2.00000
      2     -14.1247      2.00000
      3      -9.9647      2.00000
      4      -8.9711      2.00000
      5      -8.9711      2.00000
      6      -0.3575      0.00000
      7      -0.3575      0.00000
      8      -0.2355      0.00000
      9       0.7931      0.00000
     10       0.7931      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.9354      2.00000
      2     -14.1247      2.00000
      3      -9.9647      2.00000
      4      -8.9711      2.00000
      5      -8.9711      2.00000
      6      -0.3678      0.00000
      7      -0.3567      0.00000
      8      -0.1132      0.00000
      9       0.3069      0.00000
     10       0.8795      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.9354      2.00000
      2     -14.1247      2.00000
      3      -9.9647      2.00000
      4      -8.9711      2.00000
      5      -8.9711      2.00000
      6      -0.3651      0.00000
      7      -0.3651      0.00000
      8       0.0027      0.00000
      9       0.4491      0.00000
     10       0.4491      0.00000

 k-point     4 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.9084      2.00000
      2     -14.4779      2.00000
      3      -9.3560      2.00000
      4      -8.8982      2.00000
      5      -8.8982      2.00000
      6      -0.9429      0.00000
      7      -0.9429      0.00000
      8       0.2504      0.00000
      9       1.3837      0.00000
     10       1.3837      0.00000

 k-point     5 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.9084      2.00000
      2     -14.4779      2.00000
      3      -9.3560      2.00000
      4      -8.8982      2.00000
      5      -8.8982      2.00000
      6      -0.9449      0.00000
      7      -0.9427      0.00000
      8       0.3623      0.00000
      9       0.8458      0.00000
     10       1.4872      0.00000

 k-point     6 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -22.9084      2.00000
      2     -14.4779      2.00000
      3      -9.3559      2.00000
      4      -8.8982      2.00000
      5      -8.8982      2.00000
      6      -0.9446      0.00000
      7      -0.9446      0.00000
      8       0.4662      0.00000
      9       1.0041      0.00000
     10       1.0041      0.00000

 k-point     7 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.8810      2.00000
      2     -14.7735      2.00000
      3      -8.8216      2.00000
      4      -8.8216      2.00000
      5      -8.7750      2.00000
      6      -1.4028      0.00000
      7      -1.4028      0.00000
      8       1.3244      0.00000
      9       1.8409      0.00000
     10       2.6017      0.00000

 k-point     8 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.8810      2.00000
      2     -14.7735      2.00000
      3      -8.8216      2.00000
      4      -8.8216      2.00000
      5      -8.7750      2.00000
      6      -1.4032      0.00000
      7      -1.4028      0.00000
      8       1.3577      0.00000
      9       1.9548      0.00000
     10       2.3216      0.00000

 k-point     9 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -22.8810      2.00000
      2     -14.7735      2.00000
      3      -8.8216      2.00000
      4      -8.8216      2.00000
      5      -8.7750      2.00000
      6      -1.4031      0.00000
      7      -1.4031      0.00000
      8       1.3862      0.00000
      9       2.0606      0.00000
     10       2.4526      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
 10.346  13.762  -0.000  -0.004   0.000   0.000   0.018  -0.000
 13.762  18.304  -0.000  -0.006   0.000   0.000   0.024  -0.000
 -0.000  -0.000  -4.441   0.000  -0.000   8.687  -0.000   0.000
 -0.004  -0.006   0.000  -4.472   0.000  -0.000   8.734  -0.000
  0.000   0.000  -0.000   0.000  -4.441   0.000  -0.000   8.687
  0.000   0.000   8.687  -0.000   0.000 -19.132   0.000  -0.000
  0.018   0.024  -0.000   8.734  -0.000   0.000 -19.200   0.000
 -0.000  -0.000   0.000  -0.000   8.687  -0.000   0.000 -19.132
 total augmentation occupancy for first ion, spin component:           1
  8.617  -3.857   0.000  -1.183   0.000   0.000  -0.223   0.000
 -3.857   1.849   0.000   0.759   0.000   0.000   0.136   0.000
  0.000   0.000   1.187   0.000   0.000   0.073   0.000   0.000
 -1.183   0.759   0.000   2.366   0.000  -0.000   0.248   0.000
  0.000   0.000   0.000   0.000   1.187   0.000   0.000   0.073
  0.000   0.000   0.073  -0.000   0.000   0.005  -0.000   0.000
 -0.223   0.136   0.000   0.248   0.000  -0.000   0.030   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0687: real time    0.0689
    FORLOC:  cpu time    0.0105: real time    0.0106
    FORNL :  cpu time    0.0083: real time    0.0085
    STRESS:  cpu time    0.1624: real time    0.1628
    FORCOR:  cpu time    0.1482: real time    0.1487
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0090: real time    0.0090
    OFIELD:  cpu time    0.0001: real time    0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.04726

 E6    (eV) :    -0.0339
 E8    (eV) :    -0.0134
 % E8        : 28.28
    FORVDW:  cpu time    0.0141: real time    0.0161

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.72827     0.72827     0.72827
  Ewald    -169.59110  -169.59110   571.59439    -0.00000     0.00000    -0.00000
  Hartree    34.28222    34.28222   513.19134    -0.00000    -0.00000    -0.00000
  E(xc)     -39.13296   -39.13296   -37.60281     0.00000     0.00000     0.00000
  Local      12.23198    12.23198 -1173.17233     0.00000    -0.00000    -0.00000
  n-local   -13.92026   -13.92027   -19.33306    -0.00000     0.00000    -0.00000
  augment     0.58138     0.58138     0.52833    -0.00000     0.00000    -0.00000
  Kinetic   174.79605   174.79608   144.25804    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.00061    -0.00061    -0.06716    -0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02502    -0.02502     0.12501    -0.00000     0.00000    -0.00000
  in kB      -0.06558    -0.06558     0.32761    -0.00000     0.00000    -0.00000
  external pressure =        0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      611.34
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
    12.000000000 12.000000000  4.245442381     0.083333333  0.083333333  0.235546713


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.853E-15 0.177E-12 -.140E+03   0.386E-17 0.300E-18 0.146E+03   0.969E-26 -.808E-27 -.661E+01   -.391E-13 0.408E-13 -.351E-05
   -.577E-15 -.740E-14 -.339E+02   -.108E-17 -.127E-17 0.401E+02   0.202E-27 -.101E-27 -.607E+01   -.851E-14 0.913E-14 -.461E-06
   -.738E-15 0.150E-12 0.149E+03   -.233E-17 0.273E-18 -.186E+03   0.000E+00 0.258E-25 0.375E+02   -.547E-13 0.424E-13 0.659E-05
 -----------------------------------------------------------------------------------------------
   -.462E-15 0.320E-12 -.248E+02   0.447E-18 -.694E-18 0.000E+00   0.990E-26 0.249E-25 0.248E+02   -.102E-12 0.924E-13 0.261E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.164922
      0.00000      0.00000      1.08922         0.000000     -0.000000      0.174948
      0.00000      0.00000      3.08591        -0.000000      0.000000     -0.010026
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000176


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.03855169 eV

  energy  without entropy=      -20.03855169  energy(sigma->0) =      -20.03855169
  enthalpy is  TOTEN    =       -20.03817012 eV   P V=        0.00038157



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


    POTLOK:  cpu time    0.1461: real time    0.1465


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


     LOOP+:  cpu time   11.7694: real time   11.8326
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    69231. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       7000. kBytes
   fftplans  :      10493. kBytes
   grid      :      18891. kBytes
   one-center:          3. kBytes
   wavefun   :       2844. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       12.899
                            User time (sec):       12.353
                          System time (sec):        0.546
                         Elapsed time (sec):       13.118
  
                   Maximum memory used (kb):      115796.
                   Average memory used (kb):           0.
  
                          Minor page faults:        42277
                          Major page faults:            0
                 Voluntary context switches:         1998
